Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610688/Gau-2620.inp" -scrdir="/scratch/webmo-5066/610688/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2621. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------- C16H15ON3 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 C 2 B5 3 A4 4 D3 0 H 6 B6 2 A5 3 D4 0 C 3 B7 2 A6 6 D5 0 C 8 B8 3 A7 2 D6 0 C 9 B9 8 A8 3 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 H 14 B14 13 A13 12 D12 0 H 13 B15 12 A14 11 D13 0 H 12 B16 11 A15 10 D14 0 H 11 B17 10 A16 9 D15 0 H 10 B18 9 A17 14 D16 0 H 8 B19 3 A18 2 D17 0 H 8 B20 3 A19 2 D18 0 O 1 B21 2 A20 3 D19 0 C 22 B22 1 A21 2 D20 0 C 23 B23 22 A22 1 D21 0 C 24 B24 23 A23 22 D22 0 C 25 B25 24 A24 23 D23 0 C 26 B26 25 A25 24 D24 0 C 23 B27 24 A26 25 D25 0 H 28 B28 23 A27 24 D26 0 H 27 B29 28 A28 23 D27 0 H 26 B30 25 A29 24 D28 0 H 25 B31 24 A30 23 D29 0 H 24 B32 23 A31 28 D30 0 H 1 B33 2 A32 3 D31 0 H 1 B34 2 A33 3 D32 0 Variables: B1 1.50503 B2 1.37277 B3 1.383 B4 1.2549 B5 1.33519 B6 1.10199 B7 1.44028 B8 1.51068 B9 1.34518 B10 1.34099 B11 1.34122 B12 1.34144 B13 1.34156 B14 1.10422 B15 1.10333 B16 1.10318 B17 1.1042 B18 1.10433 B19 1.11578 B20 1.11499 B21 1.41911 B22 1.3775 B23 1.34887 B24 1.34364 B25 1.34137 B26 1.33964 B27 1.34894 B28 1.10374 B29 1.10323 B30 1.10396 B31 1.1041 B32 1.10179 B33 1.11523 B34 1.1156 A1 127.24254 A2 103.30468 A3 110.00128 A4 106.19992 A5 127.55947 A6 119.0018 A7 111.57088 A8 119.68334 A9 120.67138 A10 119.87327 A11 119.89446 A12 120.03772 A13 119.41465 A14 120.27584 A15 119.99088 A16 120.03661 A17 120.06774 A18 109.16003 A19 109.99663 A20 113.64214 A21 120.06434 A22 125.74713 A23 122.16456 A24 120.40936 A25 118.7887 A26 115.83754 A27 118.45709 A28 120.08785 A29 120.93857 A30 120.09086 A31 120.54984 A32 107.22244 A33 112.63493 D1 178.74502 D2 0.11716 D3 -0.35037 D4 179.44024 D5 -130.76303 D6 -76.91453 D7 -58.94112 D8 179.32184 D9 -0.26338 D10 0.28493 D11 0.10389 D12 -179.41981 D13 -179.26421 D14 -179.35534 D15 -179.73284 D16 -179.64241 D17 165.47481 D18 49.28373 D19 168.35449 D20 -66.3737 D21 -14.37586 D22 179.36797 D23 -1.55767 D24 -0.39375 D25 2.50055 D26 178.1378 D27 179.71841 D28 -179.63081 D29 178.88163 D30 -178.17108 D31 -74.48514 D32 43.1049 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.505035 3 7 0 1.092833 0.000000 2.335820 4 7 0 0.531883 0.029477 3.599604 5 7 0 -0.719984 0.042159 3.513364 6 6 0 -1.072406 0.020243 2.300186 7 1 0 -2.132187 0.035113 1.998487 8 6 0 2.155547 0.940993 2.091753 9 6 0 3.024574 0.509338 0.933902 10 6 0 3.657702 -0.676550 0.982073 11 6 0 4.423132 -1.085365 -0.040293 12 6 0 4.557497 -0.309623 -1.126124 13 6 0 3.930466 0.874872 -1.183314 14 6 0 3.171946 1.283511 -0.154994 15 1 0 2.652677 2.256042 -0.216986 16 1 0 4.026842 1.512631 -2.078469 17 1 0 5.178143 -0.648773 -1.972754 18 1 0 4.934564 -2.062768 0.008480 19 1 0 3.543985 -1.328978 1.865784 20 1 0 2.817606 0.986462 2.988737 21 1 0 1.735306 1.965606 1.962271 22 8 0 -1.273238 -0.262412 -0.569094 23 6 0 -1.859578 -1.498461 -0.408149 24 6 0 -1.237126 -2.616328 0.018902 25 6 0 -1.884234 -3.785182 0.161753 26 6 0 -3.198818 -3.868844 -0.091503 27 6 0 -3.852365 -2.766010 -0.480442 28 6 0 -3.184652 -1.612938 -0.633343 29 1 0 -3.743006 -0.716475 -0.954010 30 1 0 -4.937905 -2.806252 -0.673037 31 1 0 -3.740383 -4.823282 0.028807 32 1 0 -1.336774 -4.683723 0.496328 33 1 0 -0.161113 -2.602574 0.255430 34 1 0 0.284936 1.026413 -0.330201 35 1 0 0.751769 -0.703614 -0.429349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505035 0.000000 3 N 2.578825 1.372767 0.000000 4 N 3.638807 2.161247 1.382998 0.000000 5 N 3.586625 2.133903 2.162104 1.254898 0.000000 6 C 2.537976 1.335189 2.165627 2.064538 1.263520 7 H 2.922569 2.188824 3.242805 3.108196 2.071043 8 C 3.147584 2.424065 1.440277 2.395988 3.331300 9 C 3.206188 3.119882 2.440578 3.680997 4.570951 10 C 3.847203 3.756327 2.978070 4.137715 5.107652 11 C 4.554530 4.809382 4.232590 5.443670 6.352278 12 C 4.704764 5.271588 4.907628 6.217159 7.035652 13 C 4.196927 4.841609 4.604548 5.928015 6.661747 14 C 3.425298 3.803201 3.489164 4.758102 5.490440 15 H 3.489055 3.884814 3.746953 4.901196 5.494692 16 H 4.777399 5.598661 5.512023 6.830446 7.480858 17 H 5.579053 6.271291 5.972811 7.286901 8.084725 18 H 5.348365 5.553792 4.942713 6.054523 6.977738 19 H 4.219853 3.802124 2.827589 3.731526 4.772417 20 H 4.224282 3.333674 2.091470 2.552157 3.698849 21 H 3.274965 2.661570 2.101408 2.806720 3.483387 22 O 1.419106 2.447857 3.755753 4.552110 4.131019 23 C 2.422808 3.060014 4.300172 4.910781 4.364682 24 C 2.894134 3.253343 4.200237 4.790731 4.421115 25 C 4.231324 4.436479 5.283663 5.675215 5.218938 26 C 5.020833 5.267763 6.267226 6.537531 5.868188 27 C 4.766797 5.141366 6.327490 6.609323 5.800699 28 C 3.625562 4.161278 5.451089 5.867538 5.099913 29 H 3.928557 4.535453 5.892509 6.290193 5.447166 30 H 5.719347 6.082923 7.300553 7.497693 6.590163 31 H 6.103715 6.279631 7.207381 7.385941 6.703541 32 H 4.895975 4.974104 5.587842 5.944448 5.640646 33 H 2.620037 2.891516 3.560028 4.311779 4.233330 34 H 1.115233 2.121980 2.968819 4.061801 4.092873 35 H 1.115603 2.191362 2.873596 4.101004 4.274016 6 7 8 9 10 6 C 0.000000 7 H 1.101989 0.000000 8 C 3.363169 4.383376 0.000000 9 C 4.346400 5.286815 1.510679 0.000000 10 C 4.959523 5.921349 2.470689 1.345177 0.000000 11 C 6.074632 6.955883 3.713985 2.334116 1.340987 12 C 6.598805 7.391476 4.205727 2.695229 2.321371 13 C 6.155802 6.898175 3.725691 2.331707 2.677725 14 C 5.063426 5.859165 2.489630 1.344157 2.317482 15 H 5.021076 5.721519 2.703104 2.124576 3.323840 16 H 6.884923 7.532481 4.606437 3.329492 3.780965 17 H 7.600985 8.347418 5.308828 3.798385 3.323179 18 H 6.758294 7.635457 4.591899 3.334696 2.121287 19 H 4.829096 5.839288 2.670503 2.125464 1.104327 20 H 4.066925 5.136741 1.115782 2.119630 2.738260 21 H 3.432473 4.322686 1.114989 2.200107 3.411361 22 O 2.890155 2.723746 4.503872 4.617984 5.185730 23 C 3.203308 2.866717 5.321811 5.448605 5.748794 24 C 3.490401 3.427832 5.334929 5.363683 5.352548 25 C 4.439957 4.246143 6.510104 6.567763 6.406994 26 C 5.036547 4.554848 7.521328 7.677926 7.639056 27 C 4.819053 4.117085 7.513526 7.747294 7.931324 28 C 3.966668 3.278762 6.516628 6.746465 7.092545 29 H 4.273716 3.446282 6.842280 7.132108 7.649868 30 H 5.636595 4.804420 8.485456 8.773623 9.008855 31 H 5.978043 5.483606 8.499682 8.661447 8.534387 32 H 5.044907 5.015633 6.810221 6.795639 6.421695 33 H 3.448283 3.725692 4.614744 4.504767 4.338309 34 H 3.126290 3.499707 3.061428 3.061198 3.999712 35 H 3.361836 3.841524 3.321337 2.914678 3.230679 11 12 13 14 15 11 C 0.000000 12 C 1.341216 0.000000 13 C 2.322013 1.341442 0.000000 14 C 2.681455 2.323988 1.341559 0.000000 15 H 3.785595 3.322274 2.115221 1.104218 0.000000 16 H 3.325777 2.123480 1.103326 2.117332 2.430247 17 H 2.120156 1.103180 2.121652 3.326079 4.230679 18 H 1.104200 2.122033 3.325405 3.785648 4.889781 19 H 2.113144 3.319308 3.781973 3.323711 4.240840 20 H 4.005646 4.651789 4.319365 3.177553 3.451912 21 H 4.532449 4.762312 3.987873 2.648018 2.382244 22 O 5.779750 5.857472 5.361829 4.724512 4.677542 23 C 6.307013 6.565643 6.305410 5.754971 5.873098 24 C 5.863947 6.341106 6.351205 5.888879 6.239086 25 C 6.863869 7.431960 7.572057 7.166375 7.564614 26 C 8.114463 8.596448 8.632589 8.193744 8.471716 27 C 8.455895 8.785017 8.621050 8.114523 8.222286 28 C 7.649080 7.866532 7.557550 7.001755 7.015466 29 H 8.225374 8.312250 7.840098 7.242577 7.091109 30 H 9.538912 9.828586 9.615563 9.097484 9.135192 31 H 8.978851 9.516396 9.632243 9.225345 9.541931 32 H 6.812684 7.517149 7.839833 7.507373 8.036471 33 H 4.837838 5.425090 5.559104 5.136087 5.634425 34 H 4.654924 4.546786 3.747086 2.903726 2.670394 35 H 3.711604 3.888996 3.628249 3.143436 3.523934 16 17 18 19 20 16 H 0.000000 17 H 2.451191 0.000000 18 H 4.238254 2.446223 0.000000 19 H 4.885184 4.227000 2.433461 0.000000 20 H 5.235998 5.732584 4.760383 2.673932 0.000000 21 H 4.667323 5.845727 5.502758 3.759643 1.784301 22 O 5.789632 6.613611 6.489351 5.501984 5.563529 23 C 6.819573 7.259440 6.830255 5.864979 6.292036 24 C 7.011178 6.999546 6.196474 5.284625 6.183920 25 C 8.247802 8.016879 7.034643 6.196952 7.271019 26 C 9.225967 9.169594 8.332095 7.466410 8.322213 27 C 9.107270 9.394667 8.828573 7.891503 8.402664 28 C 7.991446 8.524082 8.156957 7.183371 7.476860 29 H 8.161118 8.979383 8.833974 7.837514 7.841357 30 H 10.049611 10.424894 9.923853 8.976101 9.377698 31 H 10.242762 10.048526 9.103600 8.285327 9.247785 32 H 8.590271 8.051169 6.814475 6.078776 7.458013 33 H 6.318304 6.106537 5.130136 4.235922 5.406007 34 H 4.158690 5.426574 5.592565 4.581660 4.175088 35 H 4.284558 4.688059 4.419815 3.668131 4.336744 21 22 23 24 25 21 H 0.000000 22 O 4.519204 0.000000 23 C 5.526467 1.377503 0.000000 24 C 5.797081 2.426512 1.348869 0.000000 25 C 7.029544 3.649296 2.356797 1.343643 0.000000 26 C 7.912292 4.116103 2.740903 2.330070 1.341369 27 C 7.718620 3.595519 2.362860 2.666688 2.307524 28 C 6.614315 2.341271 1.348940 2.285842 2.653660 29 H 6.760928 2.540489 2.111106 3.291722 3.757250 30 H 8.616682 4.462254 3.355083 3.769697 3.313621 31 H 8.933669 5.219753 3.844840 3.337220 2.130872 32 H 7.469955 4.548313 3.352208 2.124144 1.104096 33 H 5.232397 2.719011 2.131710 1.101788 2.092004 34 H 2.870728 2.036184 3.313609 3.963345 5.300827 35 H 3.716439 2.077219 2.729719 2.795551 4.098045 26 27 28 29 30 26 C 0.000000 27 C 1.339642 0.000000 28 C 2.320109 1.341192 0.000000 29 H 3.313230 2.106377 1.103736 0.000000 30 H 2.119364 1.103227 2.121196 2.423613 0.000000 31 H 1.103955 2.122320 3.324694 4.222772 2.448480 32 H 2.115841 3.310574 3.757730 4.861326 4.226163 33 H 3.309298 3.767434 3.303193 4.224934 4.870449 34 H 6.013075 5.614473 4.369909 4.432957 6.487290 35 H 5.073457 5.045210 4.045231 4.525311 6.070656 31 32 33 34 35 31 H 0.000000 32 H 2.452629 0.000000 33 H 4.218302 2.402372 0.000000 34 H 7.109923 5.993225 3.702900 0.000000 35 H 6.112365 4.589135 2.215474 1.794646 0.000000 Stoichiometry C16H15N3O Framework group C1[X(C16H15N3O)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114906 -0.165766 -1.025241 2 6 0 -0.051710 1.166061 -0.327120 3 7 0 0.984338 1.661501 0.424964 4 7 0 0.535261 2.915008 0.798774 5 7 0 -0.610162 3.118525 0.328288 6 6 0 -0.992701 2.113272 -0.334746 7 1 0 -1.970325 2.084887 -0.842511 8 6 0 2.322839 1.599010 -0.103152 9 6 0 2.898249 0.206425 0.005300 10 6 0 3.007472 -0.377067 1.212408 11 6 0 3.502772 -1.617650 1.330217 12 6 0 3.889563 -2.289274 0.235606 13 6 0 3.784991 -1.715673 -0.972497 14 6 0 3.296203 -0.471410 -1.085081 15 1 0 3.205641 -0.012785 -2.085461 16 1 0 4.089973 -2.266923 -1.878277 17 1 0 4.287378 -3.313962 0.329228 18 1 0 3.583656 -2.088254 2.325831 19 1 0 2.680275 0.161833 2.119088 20 1 0 2.985155 2.266210 0.497805 21 1 0 2.340929 1.997587 -1.144310 22 8 0 -1.409863 -0.497870 -1.501325 23 6 0 -2.433080 -0.734662 -0.609993 24 6 0 -2.290607 -0.952589 0.713508 25 6 0 -3.343463 -1.164454 1.520962 26 6 0 -4.591768 -1.134557 1.030950 27 6 0 -4.767121 -0.882260 -0.272981 28 6 0 -3.702102 -0.690293 -1.065244 29 1 0 -3.869661 -0.483252 -2.136360 30 1 0 -5.785734 -0.831090 -0.693595 31 1 0 -5.463391 -1.301428 1.687566 32 1 0 -3.186129 -1.357651 2.596578 33 1 0 -1.289437 -0.973675 1.173021 34 1 0 0.541499 -0.098762 -1.924344 35 1 0 0.275240 -0.999702 -0.395237 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5787761 0.2159038 0.1841975 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4173511460D+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 **** 4 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 **** 5 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 **** 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 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 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 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 0.3047524880D+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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 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 0.5484671660D+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 **** 23 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 **** 24 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 **** 25 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 **** 26 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 **** 27 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 28 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 33 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 **** There are 330 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 620 primitive gaussians, 330 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1470.3249594997 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 330 RedAO= T EigKep= 3.22D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.084672912 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18319 -14.41064 -14.37618 -14.34637 -10.26744 Alpha occ. eigenvalues -- -10.25044 -10.23894 -10.22874 -10.20168 -10.19786 Alpha occ. eigenvalues -- -10.19510 -10.19370 -10.19341 -10.19248 -10.19210 Alpha occ. eigenvalues -- -10.18052 -10.17943 -10.17912 -10.17567 -10.17288 Alpha occ. eigenvalues -- -1.11165 -1.06881 -0.94148 -0.89588 -0.87798 Alpha occ. eigenvalues -- -0.81840 -0.79657 -0.77201 -0.76603 -0.75621 Alpha occ. eigenvalues -- -0.72561 -0.70606 -0.63065 -0.62450 -0.61638 Alpha occ. eigenvalues -- -0.61250 -0.60134 -0.58603 -0.54823 -0.54146 Alpha occ. eigenvalues -- -0.52503 -0.50120 -0.48974 -0.48651 -0.47642 Alpha occ. eigenvalues -- -0.46006 -0.45372 -0.44618 -0.44245 -0.43522 Alpha occ. eigenvalues -- -0.43144 -0.42230 -0.41701 -0.41588 -0.39975 Alpha occ. eigenvalues -- -0.38952 -0.36607 -0.35751 -0.35621 -0.35276 Alpha occ. eigenvalues -- -0.34282 -0.32376 -0.31713 -0.29834 -0.27431 Alpha occ. eigenvalues -- -0.26942 -0.26125 -0.25416 -0.25121 -0.23039 Alpha virt. eigenvalues -- -0.03045 -0.00955 -0.00404 0.01155 0.02030 Alpha virt. eigenvalues -- 0.06594 0.07195 0.07908 0.09510 0.10557 Alpha virt. eigenvalues -- 0.11642 0.12555 0.13313 0.13986 0.14335 Alpha virt. eigenvalues -- 0.15113 0.16168 0.16535 0.17873 0.17933 Alpha virt. eigenvalues -- 0.18560 0.19275 0.19485 0.20433 0.21997 Alpha virt. eigenvalues -- 0.22665 0.23824 0.25368 0.26494 0.29395 Alpha virt. eigenvalues -- 0.30143 0.31540 0.32566 0.33077 0.33286 Alpha virt. eigenvalues -- 0.33795 0.35765 0.37435 0.37946 0.43514 Alpha virt. eigenvalues -- 0.43989 0.44369 0.46186 0.47574 0.49484 Alpha virt. eigenvalues -- 0.51242 0.51799 0.52138 0.52971 0.54703 Alpha virt. eigenvalues -- 0.55723 0.56467 0.57310 0.57661 0.58131 Alpha virt. eigenvalues -- 0.59314 0.59689 0.59817 0.60529 0.60715 Alpha virt. eigenvalues -- 0.61324 0.61491 0.62034 0.62694 0.62991 Alpha virt. eigenvalues -- 0.63132 0.63573 0.63850 0.64648 0.65264 Alpha virt. eigenvalues -- 0.65981 0.66368 0.67112 0.67629 0.68210 Alpha virt. eigenvalues -- 0.69330 0.70861 0.72312 0.74604 0.75419 Alpha virt. eigenvalues -- 0.76407 0.77575 0.78679 0.79835 0.80757 Alpha virt. eigenvalues -- 0.80894 0.81549 0.82068 0.82527 0.83084 Alpha virt. eigenvalues -- 0.83829 0.84108 0.85228 0.85653 0.86773 Alpha virt. eigenvalues -- 0.87326 0.88264 0.88325 0.90192 0.91595 Alpha virt. eigenvalues -- 0.92042 0.93666 0.95261 0.96288 0.96998 Alpha virt. eigenvalues -- 0.97636 0.99090 1.00283 1.00871 1.02182 Alpha virt. eigenvalues -- 1.03792 1.05364 1.06570 1.07424 1.09885 Alpha virt. eigenvalues -- 1.10447 1.11714 1.13910 1.16267 1.17669 Alpha virt. eigenvalues -- 1.18593 1.19150 1.19592 1.21797 1.22878 Alpha virt. eigenvalues -- 1.24734 1.26147 1.27137 1.28498 1.30073 Alpha virt. eigenvalues -- 1.32919 1.34513 1.38364 1.40811 1.41202 Alpha virt. eigenvalues -- 1.42296 1.43559 1.44828 1.46199 1.46652 Alpha virt. eigenvalues -- 1.47393 1.48307 1.49866 1.50335 1.50772 Alpha virt. eigenvalues -- 1.51070 1.52101 1.52663 1.53118 1.55874 Alpha virt. eigenvalues -- 1.58476 1.63533 1.65896 1.68826 1.71267 Alpha virt. eigenvalues -- 1.75281 1.77035 1.81712 1.83355 1.84404 Alpha virt. eigenvalues -- 1.84978 1.86172 1.86596 1.88708 1.89763 Alpha virt. eigenvalues -- 1.90483 1.91976 1.92278 1.93566 1.93854 Alpha virt. eigenvalues -- 1.96240 1.97339 1.99393 2.00925 2.01734 Alpha virt. eigenvalues -- 2.04563 2.05366 2.07255 2.09608 2.11095 Alpha virt. eigenvalues -- 2.13134 2.13779 2.14977 2.16961 2.17760 Alpha virt. eigenvalues -- 2.18652 2.20670 2.21411 2.22242 2.24187 Alpha virt. eigenvalues -- 2.25165 2.26224 2.28766 2.29600 2.30544 Alpha virt. eigenvalues -- 2.31992 2.32800 2.34791 2.35143 2.35582 Alpha virt. eigenvalues -- 2.36851 2.37397 2.39358 2.41543 2.43040 Alpha virt. eigenvalues -- 2.47696 2.49087 2.51624 2.54505 2.57017 Alpha virt. eigenvalues -- 2.59206 2.60208 2.61228 2.62380 2.68620 Alpha virt. eigenvalues -- 2.70111 2.71839 2.72787 2.74417 2.75329 Alpha virt. eigenvalues -- 2.77292 2.78226 2.80418 2.81673 2.82061 Alpha virt. eigenvalues -- 2.82747 2.83685 2.85465 2.86567 2.89565 Alpha virt. eigenvalues -- 2.91984 2.97455 3.04398 3.06741 3.11023 Alpha virt. eigenvalues -- 3.13170 3.19484 3.25230 3.55345 3.56744 Alpha virt. eigenvalues -- 3.67083 4.04107 4.09088 4.11886 4.12238 Alpha virt. eigenvalues -- 4.13137 4.13730 4.16101 4.19953 4.22819 Alpha virt. eigenvalues -- 4.28326 4.32908 4.34714 4.35362 4.37873 Alpha virt. eigenvalues -- 4.44531 4.49441 4.58477 4.74191 4.82396 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18319 -14.41064 -14.37618 -14.34637 -10.26744 1 1 C 1S 0.00001 -0.00000 -0.00001 -0.00000 0.99317 2 2S 0.00018 0.00001 -0.00003 -0.00001 0.04986 3 2PX -0.00036 0.00000 -0.00001 -0.00001 -0.00087 4 2PY -0.00008 0.00002 0.00001 0.00001 -0.00000 5 2PZ -0.00020 0.00001 0.00001 -0.00000 -0.00008 6 3S -0.00167 0.00050 0.00061 0.00030 -0.02141 7 3PX 0.00109 -0.00009 -0.00005 -0.00003 0.00057 8 3PY 0.00033 0.00012 0.00023 0.00006 -0.00288 9 3PZ 0.00077 0.00011 0.00004 0.00006 -0.00188 10 4XX 0.00027 0.00001 -0.00000 0.00000 -0.00852 11 4YY 0.00005 -0.00001 -0.00001 -0.00001 -0.00878 12 4ZZ 0.00010 -0.00001 -0.00001 0.00000 -0.00863 13 4XY 0.00010 -0.00002 -0.00000 0.00001 0.00009 14 4XZ 0.00016 -0.00001 -0.00000 0.00000 0.00006 15 4YZ 0.00005 -0.00001 -0.00000 -0.00000 -0.00009 16 2 C 1S -0.00000 0.00004 -0.00001 -0.00001 0.00310 17 2S 0.00004 0.00024 -0.00009 -0.00009 -0.00011 18 2PX 0.00001 0.00024 -0.00001 0.00001 -0.00003 19 2PY -0.00004 0.00010 -0.00006 -0.00008 0.00027 20 2PZ -0.00001 0.00019 -0.00003 -0.00003 0.00015 21 3S 0.00059 0.00003 0.00002 -0.00044 0.00481 22 3PX -0.00066 -0.00016 0.00020 0.00017 -0.00017 23 3PY 0.00056 0.00080 0.00064 0.00021 -0.00635 24 3PZ -0.00010 0.00013 0.00051 0.00019 -0.00307 25 4XX -0.00004 0.00006 -0.00002 -0.00002 -0.00021 26 4YY -0.00003 0.00005 0.00003 0.00000 -0.00042 27 4ZZ -0.00001 0.00002 -0.00000 0.00000 -0.00026 28 4XY -0.00003 -0.00001 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-0.00006 0.00000 49 2PY -0.00000 -0.00029 -0.00122 0.00004 0.00003 50 2PZ 0.00000 -0.00008 -0.00108 0.00000 0.00001 51 3S -0.00004 0.00045 0.00394 -0.00077 0.00023 52 3PX 0.00012 -0.00012 -0.00004 0.00065 -0.00032 53 3PY -0.00010 -0.00017 0.00063 -0.00026 0.00013 54 3PZ 0.00001 -0.00028 0.00023 0.00019 -0.00012 55 4XX -0.00001 0.00003 -0.00769 -0.00037 -0.00004 56 4YY 0.00001 0.00008 -0.00798 0.00020 -0.00006 57 4ZZ 0.00001 -0.00003 -0.00802 0.00005 -0.00006 58 4XY 0.00000 -0.00005 -0.00010 0.00003 -0.00000 59 4XZ -0.00001 0.00003 0.00018 -0.00030 0.00004 60 4YZ 0.00000 0.00005 -0.00000 0.00002 0.00002 61 5 N 1S 0.00001 -0.00011 0.00765 0.99266 -0.00004 62 2S 0.00004 -0.00004 0.00059 0.03497 -0.00014 63 2PX -0.00001 -0.00007 0.00003 0.00107 0.00001 64 2PY 0.00000 0.00004 0.00001 -0.00163 0.00001 65 2PZ 0.00000 -0.00001 0.00001 -0.00021 -0.00001 66 3S -0.00028 0.00008 -0.00028 0.00490 0.00047 67 3PX 0.00021 -0.00015 -0.00095 -0.00026 -0.00029 68 3PY 0.00014 -0.00005 -0.00029 0.00014 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0.00001 0.00000 0.00000 -0.00010 109 2S 0.00006 0.00010 0.00002 0.00001 -0.00022 110 2PX -0.00003 0.00001 -0.00000 0.00000 0.00011 111 2PY -0.00001 -0.00001 0.00000 0.00000 0.00000 112 2PZ -0.00001 0.00000 -0.00001 -0.00000 0.00007 113 3S -0.00038 -0.00007 -0.00015 -0.00012 0.00189 114 3PX 0.00012 0.00014 -0.00002 0.00003 -0.00033 115 3PY 0.00002 -0.00027 -0.00008 -0.00016 -0.00039 116 3PZ 0.00003 0.00058 0.00030 0.00006 -0.00074 117 4XX 0.00004 -0.00006 -0.00000 0.00001 -0.00013 118 4YY 0.00003 -0.00002 0.00001 -0.00001 -0.00007 119 4ZZ 0.00003 0.00001 0.00001 0.00001 -0.00009 120 4XY 0.00001 0.00006 0.00000 0.00000 -0.00004 121 4XZ 0.00000 0.00002 0.00001 0.00000 -0.00001 122 4YZ -0.00000 -0.00002 -0.00001 -0.00000 0.00002 123 10 C 1S -0.00000 0.00001 0.00000 0.00000 0.00004 124 2S -0.00001 0.00002 0.00001 0.00001 0.00009 125 2PX -0.00000 -0.00005 -0.00001 0.00000 -0.00002 126 2PY -0.00000 0.00003 -0.00001 -0.00000 -0.00003 127 2PZ -0.00000 -0.00001 -0.00000 0.00000 -0.00002 128 3S 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235 3PZ 0.04354 236 4XX 0.00466 237 4YY -0.02481 238 4ZZ 0.00336 239 4XY 0.01256 240 4XZ 0.02437 241 4YZ 0.01139 242 24 C 1S 1.99188 243 2S 0.70537 244 2PX 0.75983 245 2PY 0.61319 246 2PZ 0.76935 247 3S 0.47294 248 3PX 0.24465 249 3PY 0.43268 250 3PZ 0.18272 251 4XX 0.01096 252 4YY -0.02362 253 4ZZ 0.00292 254 4XY 0.00334 255 4XZ 0.01169 256 4YZ 0.00652 257 25 C 1S 1.99192 258 2S 0.71147 259 2PX 0.79102 260 2PY 0.58310 261 2PZ 0.74755 262 3S 0.48253 263 3PX 0.15642 264 3PY 0.40157 265 3PZ 0.24418 266 4XX -0.00002 267 4YY -0.02345 268 4ZZ 0.01250 269 4XY 0.00796 270 4XZ 0.01247 271 4YZ 0.00320 272 26 C 1S 1.99189 273 2S 0.70908 274 2PX 0.76658 275 2PY 0.59491 276 2PZ 0.77039 277 3S 0.48042 278 3PX 0.20150 279 3PY 0.41216 280 3PZ 0.19255 281 4XX 0.00767 282 4YY -0.02312 283 4ZZ 0.00265 284 4XY 0.00478 285 4XZ 0.01477 286 4YZ 0.00550 287 27 C 1S 1.99192 288 2S 0.71145 289 2PX 0.75808 290 2PY 0.58396 291 2PZ 0.78222 292 3S 0.48048 293 3PX 0.22562 294 3PY 0.40019 295 3PZ 0.16720 296 4XX 0.01167 297 4YY -0.02345 298 4ZZ 0.00014 299 4XY 0.00373 300 4XZ 0.01386 301 4YZ 0.00682 302 28 C 1S 1.99190 303 2S 0.70706 304 2PX 0.78169 305 2PY 0.60739 306 2PZ 0.75064 307 3S 0.49938 308 3PX 0.18266 309 3PY 0.42096 310 3PZ 0.23524 311 4XX 0.00228 312 4YY -0.02336 313 4ZZ 0.01120 314 4XY 0.00725 315 4XZ 0.01047 316 4YZ 0.00324 317 29 H 1S 0.52647 318 2S 0.34494 319 30 H 1S 0.52922 320 2S 0.34287 321 31 H 1S 0.52900 322 2S 0.34892 323 32 H 1S 0.52897 324 2S 0.34266 325 33 H 1S 0.52997 326 2S 0.34079 327 34 H 1S 0.52559 328 2S 0.30317 329 35 H 1S 0.52492 330 2S 0.30487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962831 0.286765 -0.045356 0.005207 0.007947 -0.056775 2 C 0.286765 4.938384 0.263848 -0.100098 -0.015248 0.575895 3 N -0.045356 0.263848 7.030571 0.137050 -0.120583 -0.061366 4 N 0.005207 -0.100098 0.137050 6.802472 0.383127 -0.124405 5 N 0.007947 -0.015248 -0.120583 0.383127 6.653668 0.366344 6 C -0.056775 0.575895 -0.061366 -0.124405 0.366344 4.933818 7 H -0.002811 -0.047946 0.004382 0.006883 -0.042572 0.375679 8 C -0.000297 -0.037626 0.249492 -0.033815 0.003356 0.001470 9 C 0.000507 -0.004538 -0.057665 0.004454 -0.000337 0.000038 10 C -0.000587 -0.000132 0.003188 0.000091 -0.000013 0.000014 11 C -0.000218 -0.000043 -0.000108 0.000003 -0.000000 0.000001 12 C -0.000082 0.000016 0.000033 -0.000000 0.000000 0.000000 13 C -0.000040 -0.000005 -0.000153 0.000001 -0.000000 -0.000000 14 C -0.000130 0.000446 -0.000590 -0.000101 0.000004 -0.000043 15 H -0.000557 -0.000100 0.000131 -0.000005 0.000001 -0.000001 16 H 0.000002 0.000000 0.000001 -0.000000 0.000000 -0.000000 17 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 18 H -0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000000 19 H -0.000017 0.000499 0.004934 -0.000037 0.000013 -0.000016 20 H 0.000075 0.005926 -0.041343 0.005885 -0.000105 -0.000061 21 H -0.000178 -0.004775 -0.042962 -0.003097 0.001471 0.001902 22 O 0.246550 -0.040741 0.001559 -0.000062 0.000395 0.001861 23 C -0.036488 0.000012 -0.000040 -0.000017 -0.000261 -0.000563 24 C 0.000173 -0.001217 -0.000577 0.000034 -0.000208 0.001745 25 C 0.000266 -0.000123 0.000005 0.000001 0.000003 -0.000169 26 C 0.000010 0.000003 0.000000 -0.000000 0.000000 0.000026 27 C -0.000139 -0.000030 0.000000 -0.000000 0.000002 -0.000037 28 C 0.003479 -0.000194 -0.000007 0.000001 -0.000010 -0.001323 29 H -0.000091 -0.000017 -0.000000 0.000000 0.000000 -0.000001 30 H 0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 31 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 32 H -0.000005 -0.000006 -0.000000 0.000000 0.000000 -0.000001 33 H 0.005128 0.000021 0.000206 0.000014 -0.000067 -0.000029 34 H 0.369193 -0.043458 0.000847 0.000002 -0.000041 -0.002836 35 H 0.361131 -0.053114 -0.000565 -0.000082 -0.000060 0.003303 7 8 9 10 11 12 1 C -0.002811 -0.000297 0.000507 -0.000587 -0.000218 -0.000082 2 C -0.047946 -0.037626 -0.004538 -0.000132 -0.000043 0.000016 3 N 0.004382 0.249492 -0.057665 0.003188 -0.000108 0.000033 4 N 0.006883 -0.033815 0.004454 0.000091 0.000003 -0.000000 5 N -0.042572 0.003356 -0.000337 -0.000013 -0.000000 0.000000 6 C 0.375679 0.001470 0.000038 0.000014 0.000001 0.000000 7 H 0.538937 -0.000183 -0.000004 -0.000001 0.000000 -0.000000 8 C -0.000183 5.155801 0.319178 -0.076557 0.007315 0.000631 9 C -0.000004 0.319178 4.676774 0.551315 -0.013627 -0.043604 10 C -0.000001 -0.076557 0.551315 4.961793 0.543610 -0.038382 11 C 0.000000 0.007315 -0.013627 0.543610 4.827181 0.569870 12 C -0.000000 0.000631 -0.043604 -0.038382 0.569870 4.813833 13 C 0.000000 0.008783 -0.018478 -0.061087 -0.024284 0.578606 14 C 0.000001 -0.053447 0.568096 -0.046150 -0.059957 -0.040039 15 H -0.000000 -0.012279 -0.046739 0.007582 0.000557 0.005629 16 H -0.000000 -0.000240 0.004293 0.001314 0.005264 -0.043537 17 H -0.000000 0.000012 0.001122 0.005638 -0.044608 0.357281 18 H 0.000000 -0.000236 0.004058 -0.040623 0.355954 -0.043798 19 H -0.000000 -0.011689 -0.049347 0.356928 -0.044745 0.005634 20 H 0.000006 0.358756 -0.025964 -0.006816 -0.000116 0.000043 21 H -0.000052 0.364915 -0.040305 0.006063 -0.000151 -0.000005 22 O 0.000837 -0.000003 0.000097 0.000005 -0.000001 -0.000000 23 C 0.002486 0.000004 0.000007 0.000002 0.000000 -0.000000 24 C -0.000136 0.000012 -0.000013 -0.000034 -0.000003 0.000000 25 C -0.000206 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 C -0.000003 -0.000000 0.000000 0.000000 0.000000 -0.000000 27 C 0.000066 0.000000 -0.000000 -0.000000 -0.000000 0.000000 28 C 0.002319 0.000000 0.000000 0.000000 0.000000 -0.000000 29 H 0.000256 -0.000000 0.000000 -0.000000 0.000000 -0.000000 30 H -0.000002 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 31 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H 0.000023 -0.000030 0.000023 0.000169 0.000011 -0.000001 34 H -0.000022 0.000874 -0.001180 0.000196 -0.000049 0.000014 35 H 0.000058 -0.000811 0.000963 0.001151 0.000694 0.000184 13 14 15 16 17 18 1 C -0.000040 -0.000130 -0.000557 0.000002 0.000000 -0.000001 2 C -0.000005 0.000446 -0.000100 0.000000 0.000000 0.000000 3 N -0.000153 -0.000590 0.000131 0.000001 0.000000 -0.000000 4 N 0.000001 -0.000101 -0.000005 -0.000000 0.000000 -0.000000 5 N -0.000000 0.000004 0.000001 0.000000 -0.000000 0.000000 6 C -0.000000 -0.000043 -0.000001 -0.000000 0.000000 -0.000000 7 H 0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 8 C 0.008783 -0.053447 -0.012279 -0.000240 0.000012 -0.000236 9 C -0.018478 0.568096 -0.046739 0.004293 0.001122 0.004058 10 C -0.061087 -0.046150 0.007582 0.001314 0.005638 -0.040623 11 C -0.024284 -0.059957 0.000557 0.005264 -0.044608 0.355954 12 C 0.578606 -0.040039 0.005629 -0.043537 0.357281 -0.043798 13 C 4.831684 0.537202 -0.045700 0.354465 -0.044401 0.005260 14 C 0.537202 4.962687 0.350423 -0.039924 0.005657 0.001340 15 H -0.045700 0.350423 0.612218 -0.007138 -0.000228 0.000026 16 H 0.354465 -0.039924 -0.007138 0.600618 -0.007237 -0.000229 17 H -0.044401 0.005657 -0.000228 -0.007237 0.602715 -0.007164 18 H 0.005260 0.001340 0.000026 -0.000229 -0.007164 0.598217 19 H 0.000567 0.007162 -0.000200 0.000026 -0.000227 -0.006890 20 H -0.000306 0.002227 0.000126 0.000004 -0.000000 -0.000003 21 H 0.000138 -0.003936 0.007695 -0.000007 -0.000000 0.000003 22 O 0.000001 0.000065 0.000001 0.000000 -0.000000 -0.000000 23 C -0.000000 0.000001 -0.000000 0.000000 0.000000 -0.000000 24 C 0.000001 0.000001 -0.000000 -0.000000 0.000000 -0.000000 25 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 28 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 31 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 33 H -0.000003 -0.000005 0.000000 0.000000 -0.000000 -0.000000 34 H 0.000086 0.002924 0.002265 -0.000010 -0.000000 0.000000 35 H 0.000005 -0.000787 -0.000080 0.000004 -0.000002 0.000004 19 20 21 22 23 24 1 C -0.000017 0.000075 -0.000178 0.246550 -0.036488 0.000173 2 C 0.000499 0.005926 -0.004775 -0.040741 0.000012 -0.001217 3 N 0.004934 -0.041343 -0.042962 0.001559 -0.000040 -0.000577 4 N -0.000037 0.005885 -0.003097 -0.000062 -0.000017 0.000034 5 N 0.000013 -0.000105 0.001471 0.000395 -0.000261 -0.000208 6 C -0.000016 -0.000061 0.001902 0.001861 -0.000563 0.001745 7 H -0.000000 0.000006 -0.000052 0.000837 0.002486 -0.000136 8 C -0.011689 0.358756 0.364915 -0.000003 0.000004 0.000012 9 C -0.049347 -0.025964 -0.040305 0.000097 0.000007 -0.000013 10 C 0.356928 -0.006816 0.006063 0.000005 0.000002 -0.000034 11 C -0.044745 -0.000116 -0.000151 -0.000001 0.000000 -0.000003 12 C 0.005634 0.000043 -0.000005 -0.000000 -0.000000 0.000000 13 C 0.000567 -0.000306 0.000138 0.000001 -0.000000 0.000001 14 C 0.007162 0.002227 -0.003936 0.000065 0.000001 0.000001 15 H -0.000200 0.000126 0.007695 0.000001 -0.000000 -0.000000 16 H 0.000026 0.000004 -0.000007 0.000000 0.000000 -0.000000 17 H -0.000227 -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H -0.006890 -0.000003 0.000003 -0.000000 -0.000000 -0.000000 19 H 0.593071 0.002415 0.000232 0.000000 0.000000 -0.000005 20 H 0.002415 0.541308 -0.033927 0.000001 0.000000 0.000000 21 H 0.000232 -0.033927 0.575570 -0.000013 0.000000 -0.000001 22 O 0.000000 0.000001 -0.000013 8.273541 0.242989 -0.065858 23 C 0.000000 0.000000 0.000000 0.242989 4.494155 0.484805 24 C -0.000005 0.000000 -0.000001 -0.065858 0.484805 5.074913 25 C 0.000000 0.000000 -0.000000 0.004731 0.001131 0.527025 26 C 0.000000 -0.000000 0.000000 0.000117 -0.051174 -0.032475 27 C -0.000000 -0.000000 -0.000000 0.004170 -0.010426 -0.056228 28 C 0.000000 0.000000 -0.000000 -0.053684 0.557317 -0.074158 29 H -0.000000 -0.000000 -0.000000 -0.001388 -0.043777 0.009785 30 H -0.000000 0.000000 -0.000000 -0.000059 0.005102 0.000573 31 H 0.000000 -0.000000 0.000000 0.000003 0.001141 0.006024 32 H -0.000000 0.000000 -0.000000 -0.000055 0.003722 -0.039193 33 H 0.000032 -0.000000 0.000002 -0.008377 -0.048279 0.344881 34 H -0.000002 -0.000022 0.001536 -0.031435 0.003461 0.000110 35 H 0.000038 -0.000003 0.000030 -0.035379 -0.007563 0.004432 25 26 27 28 29 30 1 C 0.000266 0.000010 -0.000139 0.003479 -0.000091 0.000003 2 C -0.000123 0.000003 -0.000030 -0.000194 -0.000017 -0.000000 3 N 0.000005 0.000000 0.000000 -0.000007 -0.000000 -0.000000 4 N 0.000001 -0.000000 -0.000000 0.000001 0.000000 0.000000 5 N 0.000003 0.000000 0.000002 -0.000010 0.000000 -0.000000 6 C -0.000169 0.000026 -0.000037 -0.001323 -0.000001 -0.000001 7 H -0.000206 -0.000003 0.000066 0.002319 0.000256 -0.000002 8 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 9 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 10 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 12 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 17 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 19 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 21 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 22 O 0.004731 0.000117 0.004170 -0.053684 -0.001388 -0.000059 23 C 0.001131 -0.051174 -0.010426 0.557317 -0.043777 0.005102 24 C 0.527025 -0.032475 -0.056228 -0.074158 0.009785 0.000573 25 C 4.820158 0.575330 -0.029973 -0.052896 0.000297 0.006185 26 C 0.575330 4.829075 0.566910 -0.032967 0.006799 -0.046877 27 C -0.029973 0.566910 4.812214 0.554175 -0.047277 0.359002 28 C -0.052896 -0.032967 0.554175 4.973284 0.342193 -0.042313 29 H 0.000297 0.006799 -0.047277 0.342193 0.614351 -0.009270 30 H 0.006185 -0.046877 0.359002 -0.042313 -0.009270 0.607120 31 H -0.044214 0.355119 -0.045141 0.005577 -0.000218 -0.007141 32 H 0.355650 -0.043877 0.005597 0.001046 0.000022 -0.000263 33 H -0.040546 0.005728 0.000997 0.006339 -0.000250 0.000021 34 H 0.000005 0.000000 0.000003 -0.000166 -0.000036 -0.000000 35 H -0.000232 -0.000003 0.000014 -0.000017 0.000031 -0.000000 31 32 33 34 35 1 C -0.000000 -0.000005 0.005128 0.369193 0.361131 2 C 0.000000 -0.000006 0.000021 -0.043458 -0.053114 3 N 0.000000 -0.000000 0.000206 0.000847 -0.000565 4 N -0.000000 0.000000 0.000014 0.000002 -0.000082 5 N -0.000000 0.000000 -0.000067 -0.000041 -0.000060 6 C 0.000000 -0.000001 -0.000029 -0.002836 0.003303 7 H -0.000000 0.000000 0.000023 -0.000022 0.000058 8 C -0.000000 -0.000000 -0.000030 0.000874 -0.000811 9 C 0.000000 0.000000 0.000023 -0.001180 0.000963 10 C 0.000000 -0.000000 0.000169 0.000196 0.001151 11 C 0.000000 -0.000000 0.000011 -0.000049 0.000694 12 C -0.000000 0.000000 -0.000001 0.000014 0.000184 13 C -0.000000 0.000000 -0.000003 0.000086 0.000005 14 C -0.000000 -0.000000 -0.000005 0.002924 -0.000787 15 H 0.000000 -0.000000 0.000000 0.002265 -0.000080 16 H 0.000000 -0.000000 0.000000 -0.000010 0.000004 17 H -0.000000 0.000000 -0.000000 -0.000000 -0.000002 18 H 0.000000 0.000000 -0.000000 0.000000 0.000004 19 H 0.000000 -0.000000 0.000032 -0.000002 0.000038 20 H -0.000000 0.000000 -0.000000 -0.000022 -0.000003 21 H 0.000000 -0.000000 0.000002 0.001536 0.000030 22 O 0.000003 -0.000055 -0.008377 -0.031435 -0.035379 23 C 0.001141 0.003722 -0.048279 0.003461 -0.007563 24 C 0.006024 -0.039193 0.344881 0.000110 0.004432 25 C -0.044214 0.355650 -0.040546 0.000005 -0.000232 26 C 0.355119 -0.043877 0.005728 0.000000 -0.000003 27 C -0.045141 0.005597 0.000997 0.000003 0.000014 28 C 0.005577 0.001046 0.006339 -0.000166 -0.000017 29 H -0.000218 0.000022 -0.000250 -0.000036 0.000031 30 H -0.007141 -0.000263 0.000021 -0.000000 -0.000000 31 H 0.613967 -0.006974 -0.000228 -0.000000 0.000000 32 H -0.006974 0.604380 -0.008426 -0.000000 0.000008 33 H -0.000228 -0.008426 0.610246 -0.000013 0.003173 34 H -0.000000 -0.000000 -0.000013 0.565280 -0.038759 35 H 0.000000 0.000008 0.003173 -0.038759 0.592019 Mulliken charges: 1 1 C -0.105496 2 C 0.277594 3 N -0.324933 4 N -0.083505 5 N -0.236827 6 C -0.014470 7 H 0.162004 8 C -0.243387 9 C 0.170876 10 C -0.168679 11 C -0.122550 12 C -0.122325 13 C -0.122341 14 C -0.193130 15 H 0.126374 16 H 0.132331 17 H 0.131442 18 H 0.134081 19 H 0.141625 20 H 0.191893 21 H 0.169854 22 O -0.539866 23 C 0.402252 24 C -0.184407 25 C -0.122429 26 C -0.131743 27 C -0.113899 28 C -0.187996 29 H 0.128590 30 H 0.127919 31 H 0.122085 32 H 0.128374 33 H 0.129240 34 H 0.171234 35 H 0.170216 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.235954 2 C 0.277594 3 N -0.324933 4 N -0.083505 5 N -0.236827 6 C 0.147534 8 C 0.118360 9 C 0.170876 10 C -0.027054 11 C 0.011532 12 C 0.009117 13 C 0.009990 14 C -0.066757 22 O -0.539866 23 C 0.402252 24 C -0.055168 25 C 0.005945 26 C -0.009658 27 C 0.014020 28 C -0.059406 Electronic spatial extent (au): = 6023.7476 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1656 Y= -3.4201 Z= -1.0162 Tot= 4.1737 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.5091 YY= -127.8084 ZZ= -109.8659 XY= -1.2623 XZ= -2.1958 YZ= -7.8049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2187 YY= -14.0806 ZZ= 3.8619 XY= -1.2623 XZ= -2.1958 YZ= -7.8049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.5607 YYY= -56.6510 ZZZ= 1.5340 XYY= 28.6304 XXY= -10.6445 XXZ= -5.3839 XZZ= 5.6673 YZZ= -6.9077 YYZ= -16.9853 XYZ= 3.7468 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5511.8512 YYYY= -1965.7895 ZZZZ= -722.7925 XXXY= 3.6927 XXXZ= 3.7807 YYYX= -56.5476 YYYZ= -56.3344 ZZZX= -9.0495 ZZZY= -15.3732 XXYY= -1200.8648 XXZZ= -1002.5770 YYZZ= -419.2687 XXYZ= -21.5823 YYXZ= -0.1781 ZZXY= -8.3523 N-N= 1.470324959500D+03 E-N=-4.933908634404D+03 KE= 8.520980812479D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.183189 29.023217 2 O -14.410642 21.957569 3 O -14.376184 21.963039 4 O -14.346373 21.957274 5 O -10.267445 15.888816 6 O -10.250444 15.886124 7 O -10.238939 15.881391 8 O -10.228739 15.877883 9 O -10.201684 15.875861 10 O -10.197860 15.872253 11 O -10.195102 15.873459 12 O -10.193699 15.867519 13 O -10.193412 15.876239 14 O -10.192480 15.878583 15 O -10.192104 15.886506 16 O -10.180524 15.871692 17 O -10.179432 15.873892 18 O -10.179117 15.879872 19 O -10.175670 15.877192 20 O -10.172876 15.877679 21 O -1.111651 1.939643 22 O -1.068808 2.501656 23 O -0.941481 2.032765 24 O -0.895881 1.604336 25 O -0.877981 1.586969 26 O -0.818396 1.886915 27 O -0.796571 1.703827 28 O -0.772009 1.675942 29 O -0.766029 1.803357 30 O -0.756212 1.681437 31 O -0.725614 1.799100 32 O -0.706056 1.737451 33 O -0.630653 1.628492 34 O -0.624498 1.565129 35 O -0.616380 1.641921 36 O -0.612499 1.558923 37 O -0.601344 1.610730 38 O -0.586028 1.587561 39 O -0.548226 1.313861 40 O -0.541461 1.152087 41 O -0.525027 1.268462 42 O -0.501205 1.291258 43 O -0.489745 1.454752 44 O -0.486506 1.376639 45 O -0.476420 1.462548 46 O -0.460065 1.465130 47 O -0.453725 1.349488 48 O -0.446178 1.356365 49 O -0.442447 1.350806 50 O -0.435216 1.285187 51 O -0.431444 1.374861 52 O -0.422299 1.375899 53 O -0.417014 1.240938 54 O -0.415882 1.311748 55 O -0.399750 1.234621 56 O -0.389516 1.121427 57 O -0.366074 1.560242 58 O -0.357511 1.494636 59 O -0.356205 1.559985 60 O -0.352759 1.458764 61 O -0.342818 1.589018 62 O -0.323760 1.807426 63 O -0.317131 1.735913 64 O -0.298344 1.738815 65 O -0.274314 1.155364 66 O -0.269421 1.346968 67 O -0.261248 1.241723 68 O -0.254156 2.104233 69 O -0.251214 1.378942 70 O -0.230390 1.598723 71 V -0.030450 1.847966 72 V -0.009554 1.414323 73 V -0.004035 1.408078 74 V 0.011546 1.375475 75 V 0.020297 1.534970 76 V 0.065937 1.004917 77 V 0.071948 1.587717 78 V 0.079079 1.214627 79 V 0.095105 1.030650 80 V 0.105574 1.363839 81 V 0.116417 1.287979 82 V 0.125553 1.481745 83 V 0.133130 1.171870 84 V 0.139859 1.218132 85 V 0.143346 1.083045 86 V 0.151132 1.190038 87 V 0.161681 1.270268 88 V 0.165351 1.440752 89 V 0.178731 1.533462 90 V 0.179334 1.206290 91 V 0.185604 1.201282 92 V 0.192748 1.757131 93 V 0.194855 1.143153 94 V 0.204326 1.930862 95 V 0.219972 1.870752 96 V 0.226647 1.667833 97 V 0.238240 2.228271 98 V 0.253676 2.068210 99 V 0.264938 2.206779 100 V 0.293953 1.737943 101 V 0.301430 1.694352 102 V 0.315399 1.453928 103 V 0.325655 1.636568 104 V 0.330766 1.471613 105 V 0.332864 1.612588 106 V 0.337947 1.938986 107 V 0.357647 1.626217 108 V 0.374353 1.867575 109 V 0.379457 1.833077 110 V 0.435136 1.921154 111 V 0.439886 1.785845 112 V 0.443693 1.718631 113 V 0.461863 2.048302 114 V 0.475740 1.939171 115 V 0.494841 2.331321 116 V 0.512418 2.082518 117 V 0.517995 2.078033 118 V 0.521377 1.908044 119 V 0.529711 2.037080 120 V 0.547025 2.118421 121 V 0.557227 2.099544 122 V 0.564671 2.046161 123 V 0.573096 2.227284 124 V 0.576609 1.998190 125 V 0.581306 2.368002 126 V 0.593144 2.047259 127 V 0.596889 2.069435 128 V 0.598169 2.214277 129 V 0.605290 2.090410 130 V 0.607150 2.416396 131 V 0.613239 1.894344 132 V 0.614912 2.213259 133 V 0.620336 2.149998 134 V 0.626940 2.214395 135 V 0.629913 2.205630 136 V 0.631319 2.344185 137 V 0.635732 2.237736 138 V 0.638501 2.612812 139 V 0.646480 2.366723 140 V 0.652637 2.614851 141 V 0.659814 2.296132 142 V 0.663678 2.398336 143 V 0.671118 2.372379 144 V 0.676287 2.573029 145 V 0.682100 2.364553 146 V 0.693296 2.366124 147 V 0.708610 2.330015 148 V 0.723118 2.334123 149 V 0.746040 2.658008 150 V 0.754192 2.433732 151 V 0.764069 2.453316 152 V 0.775752 2.381807 153 V 0.786794 2.646072 154 V 0.798354 2.560151 155 V 0.807573 2.584671 156 V 0.808939 2.628322 157 V 0.815489 2.551936 158 V 0.820678 2.593546 159 V 0.825269 2.646804 160 V 0.830838 2.638572 161 V 0.838290 2.689942 162 V 0.841081 2.860863 163 V 0.852276 2.601447 164 V 0.856530 2.793918 165 V 0.867733 2.689913 166 V 0.873261 2.564567 167 V 0.882638 2.517476 168 V 0.883252 2.532687 169 V 0.901918 2.634534 170 V 0.915950 2.596566 171 V 0.920415 2.653753 172 V 0.936657 2.390777 173 V 0.952611 2.708924 174 V 0.962879 2.731220 175 V 0.969976 2.685210 176 V 0.976359 2.767061 177 V 0.990897 2.588349 178 V 1.002827 2.606451 179 V 1.008714 2.596801 180 V 1.021818 2.518444 181 V 1.037919 2.777209 182 V 1.053641 2.765036 183 V 1.065698 2.687893 184 V 1.074243 2.365565 185 V 1.098854 2.365280 186 V 1.104465 2.320152 187 V 1.117136 2.426851 188 V 1.139099 2.402345 189 V 1.162674 2.530691 190 V 1.176685 2.493641 191 V 1.185928 2.493781 192 V 1.191500 2.473521 193 V 1.195918 2.489704 194 V 1.217965 2.528719 195 V 1.228783 2.528839 196 V 1.247343 2.513595 197 V 1.261469 2.542770 198 V 1.271367 2.553238 199 V 1.284977 2.583799 200 V 1.300731 2.571602 201 V 1.329193 2.719942 202 V 1.345133 2.568849 203 V 1.383636 2.587508 204 V 1.408114 2.660553 205 V 1.412020 2.602424 206 V 1.422955 2.603546 207 V 1.435594 2.619320 208 V 1.448281 2.619848 209 V 1.461985 2.696466 210 V 1.466516 2.585521 211 V 1.473927 2.692649 212 V 1.483066 2.723551 213 V 1.498660 2.737648 214 V 1.503348 2.743734 215 V 1.507716 2.724008 216 V 1.510700 2.741737 217 V 1.521008 2.768494 218 V 1.526633 2.781004 219 V 1.531181 2.769173 220 V 1.558741 2.814315 221 V 1.584757 2.761726 222 V 1.635328 2.869957 223 V 1.658964 3.033585 224 V 1.688256 2.956702 225 V 1.712666 3.010969 226 V 1.752809 3.003760 227 V 1.770345 2.996450 228 V 1.817124 3.198909 229 V 1.833553 3.247633 230 V 1.844043 3.247552 231 V 1.849778 3.196979 232 V 1.861717 3.225734 233 V 1.865957 3.292701 234 V 1.887085 3.288419 235 V 1.897632 3.294673 236 V 1.904828 3.398978 237 V 1.919757 3.377141 238 V 1.922776 3.391172 239 V 1.935665 3.176182 240 V 1.938545 3.430523 241 V 1.962403 3.553859 242 V 1.973390 3.560101 243 V 1.993928 3.523550 244 V 2.009248 3.432460 245 V 2.017343 3.380630 246 V 2.045630 3.682676 247 V 2.053660 3.445981 248 V 2.072553 3.609833 249 V 2.096078 3.561290 250 V 2.110951 3.648722 251 V 2.131337 3.731152 252 V 2.137790 3.708010 253 V 2.149775 3.728759 254 V 2.169612 3.758992 255 V 2.177596 3.440395 256 V 2.186518 3.503518 257 V 2.206698 3.698616 258 V 2.214107 3.673308 259 V 2.222417 3.722934 260 V 2.241875 3.678968 261 V 2.251652 3.724768 262 V 2.262243 3.602034 263 V 2.287660 3.650174 264 V 2.296002 3.750714 265 V 2.305440 3.712414 266 V 2.319922 3.840029 267 V 2.328000 3.863533 268 V 2.347910 3.710662 269 V 2.351425 3.717411 270 V 2.355817 3.751570 271 V 2.368513 3.737223 272 V 2.373969 3.719942 273 V 2.393583 3.898692 274 V 2.415427 3.796543 275 V 2.430395 3.886433 276 V 2.476958 3.870589 277 V 2.490872 4.004651 278 V 2.516239 3.862007 279 V 2.545046 4.251041 280 V 2.570173 3.985904 281 V 2.592056 4.251138 282 V 2.602082 4.128336 283 V 2.612277 4.135787 284 V 2.623796 4.338202 285 V 2.686202 4.419212 286 V 2.701106 4.541905 287 V 2.718386 4.316592 288 V 2.727874 4.234981 289 V 2.744166 4.435171 290 V 2.753292 4.106049 291 V 2.772918 4.266249 292 V 2.782256 4.534300 293 V 2.804176 4.714928 294 V 2.816733 4.679551 295 V 2.820614 4.720305 296 V 2.827466 4.719836 297 V 2.836846 4.674477 298 V 2.854653 4.777809 299 V 2.865669 4.726837 300 V 2.895648 4.760748 301 V 2.919841 4.659983 302 V 2.974552 4.895688 303 V 3.043976 4.888019 304 V 3.067405 4.887010 305 V 3.110230 5.082367 306 V 3.131702 5.165810 307 V 3.194844 4.970044 308 V 3.252299 5.214849 309 V 3.553445 5.502311 310 V 3.567436 5.517507 311 V 3.670829 9.773327 312 V 4.041068 10.503914 313 V 4.090880 10.416785 314 V 4.118856 10.258741 315 V 4.122385 10.236369 316 V 4.131365 10.284082 317 V 4.137304 10.289083 318 V 4.161012 10.237832 319 V 4.199526 10.321150 320 V 4.228191 10.360694 321 V 4.283256 10.464581 322 V 4.329077 10.413195 323 V 4.347135 10.409247 324 V 4.353619 10.420268 325 V 4.378731 10.475890 326 V 4.445312 10.279362 327 V 4.494414 10.896232 328 V 4.584773 10.497245 329 V 4.741914 10.527180 330 V 4.823964 10.866488 Total kinetic energy from orbitals= 8.520980812479D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C16H15ON3 Storage needed: 330740 in NPA, 437830 in NBO ( 104851125 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.14772 2 C 1 S Val( 2S) 1.01571 -0.26234 3 C 1 S Ryd( 3S) 0.00188 1.39038 4 C 1 S Ryd( 4S) 0.00004 4.29046 5 C 1 px Val( 2p) 0.83047 -0.08683 6 C 1 px Ryd( 3p) 0.00394 0.76179 7 C 1 py Val( 2p) 1.10061 -0.10256 8 C 1 py Ryd( 3p) 0.00211 0.60444 9 C 1 pz Val( 2p) 1.16683 -0.11764 10 C 1 pz Ryd( 3p) 0.00500 0.78854 11 C 1 dxy Ryd( 3d) 0.00147 2.05928 12 C 1 dxz Ryd( 3d) 0.00181 2.18307 13 C 1 dyz Ryd( 3d) 0.00106 2.16168 14 C 1 dx2y2 Ryd( 3d) 0.00160 2.23639 15 C 1 dz2 Ryd( 3d) 0.00079 2.05222 16 C 2 S Cor( 1S) 1.99894 -10.08229 17 C 2 S Val( 2S) 0.86682 -0.14989 18 C 2 S Ryd( 3S) 0.00234 0.99265 19 C 2 S Ryd( 4S) 0.00010 4.16227 20 C 2 px Val( 2p) 0.96516 -0.05854 21 C 2 px Ryd( 3p) 0.00451 0.86773 22 C 2 py Val( 2p) 1.07041 -0.07810 23 C 2 py Ryd( 3p) 0.00305 0.99465 24 C 2 pz Val( 2p) 0.97370 -0.09382 25 C 2 pz Ryd( 3p) 0.00432 0.78803 26 C 2 dxy Ryd( 3d) 0.00088 2.43116 27 C 2 dxz Ryd( 3d) 0.00101 2.19249 28 C 2 dyz Ryd( 3d) 0.00088 2.24145 29 C 2 dx2y2 Ryd( 3d) 0.00108 2.25589 30 C 2 dz2 Ryd( 3d) 0.00076 2.13339 31 N 3 S Cor( 1S) 1.99924 -14.23592 32 N 3 S Val( 2S) 1.23159 -0.53009 33 N 3 S Ryd( 3S) 0.00170 1.63153 34 N 3 S Ryd( 4S) 0.00003 3.97446 35 N 3 px Val( 2p) 1.27260 -0.24970 36 N 3 px Ryd( 3p) 0.00191 1.12947 37 N 3 py Val( 2p) 1.25922 -0.23606 38 N 3 py Ryd( 3p) 0.00437 1.08293 39 N 3 pz Val( 2p) 1.45910 -0.26374 40 N 3 pz Ryd( 3p) 0.00391 0.91945 41 N 3 dxy Ryd( 3d) 0.00141 2.23222 42 N 3 dxz Ryd( 3d) 0.00103 2.43791 43 N 3 dyz Ryd( 3d) 0.00127 2.11994 44 N 3 dx2y2 Ryd( 3d) 0.00136 2.41874 45 N 3 dz2 Ryd( 3d) 0.00154 2.11331 46 N 4 S Cor( 1S) 1.99965 -14.20744 47 N 4 S Val( 2S) 1.43282 -0.52596 48 N 4 S Ryd( 3S) 0.00450 1.29013 49 N 4 S Ryd( 4S) 0.00004 3.70919 50 N 4 px Val( 2p) 1.19215 -0.14495 51 N 4 px Ryd( 3p) 0.00884 0.87667 52 N 4 py Val( 2p) 1.13638 -0.14589 53 N 4 py Ryd( 3p) 0.00630 0.82273 54 N 4 pz Val( 2p) 1.27207 -0.19004 55 N 4 pz Ryd( 3p) 0.00353 0.78797 56 N 4 dxy Ryd( 3d) 0.00153 2.43274 57 N 4 dxz Ryd( 3d) 0.00147 2.38729 58 N 4 dyz Ryd( 3d) 0.00174 2.21202 59 N 4 dx2y2 Ryd( 3d) 0.00146 2.48217 60 N 4 dz2 Ryd( 3d) 0.00172 2.20279 61 N 5 S Cor( 1S) 1.99945 -14.14304 62 N 5 S Val( 2S) 1.34147 -0.48579 63 N 5 S Ryd( 3S) 0.00146 1.61788 64 N 5 S Ryd( 4S) 0.00003 3.96949 65 N 5 px Val( 2p) 1.19296 -0.14449 66 N 5 px Ryd( 3p) 0.00808 0.93207 67 N 5 py Val( 2p) 1.52008 -0.20403 68 N 5 py Ryd( 3p) 0.00559 0.81061 69 N 5 pz Val( 2p) 1.13262 -0.16174 70 N 5 pz Ryd( 3p) 0.00315 0.85758 71 N 5 dxy Ryd( 3d) 0.00502 1.98180 72 N 5 dxz Ryd( 3d) 0.00262 2.03749 73 N 5 dyz Ryd( 3d) 0.00393 2.08743 74 N 5 dx2y2 Ryd( 3d) 0.00443 2.16392 75 N 5 dz2 Ryd( 3d) 0.00259 1.87941 76 C 6 S Cor( 1S) 1.99888 -10.04308 77 C 6 S Val( 2S) 0.91634 -0.12980 78 C 6 S Ryd( 3S) 0.00300 1.02896 79 C 6 S Ryd( 4S) 0.00015 3.84446 80 C 6 px Val( 2p) 1.18105 -0.07071 81 C 6 px Ryd( 3p) 0.00513 0.94460 82 C 6 py Val( 2p) 0.94321 -0.02803 83 C 6 py Ryd( 3p) 0.00917 0.65143 84 C 6 pz Val( 2p) 1.04488 -0.08440 85 C 6 pz Ryd( 3p) 0.00380 0.69175 86 C 6 dxy Ryd( 3d) 0.00088 2.47027 87 C 6 dxz Ryd( 3d) 0.00094 2.21245 88 C 6 dyz Ryd( 3d) 0.00064 2.36138 89 C 6 dx2y2 Ryd( 3d) 0.00104 2.38852 90 C 6 dz2 Ryd( 3d) 0.00067 2.22921 91 H 7 S Val( 1S) 0.75489 0.08067 92 H 7 S Ryd( 2S) 0.00069 0.61185 93 C 8 S Cor( 1S) 1.99921 -10.11839 94 C 8 S Val( 2S) 1.00924 -0.25036 95 C 8 S Ryd( 3S) 0.00173 1.38416 96 C 8 S Ryd( 4S) 0.00003 4.28159 97 C 8 px Val( 2p) 0.90652 -0.09183 98 C 8 px Ryd( 3p) 0.00247 0.62204 99 C 8 py Val( 2p) 1.12735 -0.10806 100 C 8 py Ryd( 3p) 0.00371 0.63436 101 C 8 pz Val( 2p) 1.20737 -0.12459 102 C 8 pz Ryd( 3p) 0.00775 0.88664 103 C 8 dxy Ryd( 3d) 0.00085 2.15059 104 C 8 dxz Ryd( 3d) 0.00128 2.10272 105 C 8 dyz Ryd( 3d) 0.00081 2.10863 106 C 8 dx2y2 Ryd( 3d) 0.00117 2.16233 107 C 8 dz2 Ryd( 3d) 0.00100 2.14054 108 C 9 S Cor( 1S) 1.99887 -10.03540 109 C 9 S Val( 2S) 0.85666 -0.11730 110 C 9 S Ryd( 3S) 0.00122 1.09729 111 C 9 S Ryd( 4S) 0.00008 4.25773 112 C 9 px Val( 2p) 1.03094 -0.10275 113 C 9 px Ryd( 3p) 0.00342 0.82474 114 C 9 py Val( 2p) 1.05454 -0.06745 115 C 9 py Ryd( 3p) 0.00436 1.14197 116 C 9 pz Val( 2p) 1.11378 -0.05421 117 C 9 pz Ryd( 3p) 0.00528 0.99180 118 C 9 dxy Ryd( 3d) 0.00052 2.15398 119 C 9 dxz Ryd( 3d) 0.00062 2.06591 120 C 9 dyz Ryd( 3d) 0.00075 2.45921 121 C 9 dx2y2 Ryd( 3d) 0.00052 2.13436 122 C 9 dz2 Ryd( 3d) 0.00056 2.50131 123 C 10 S Cor( 1S) 1.99885 -10.02718 124 C 10 S Val( 2S) 0.92350 -0.13428 125 C 10 S Ryd( 3S) 0.00090 1.33533 126 C 10 S Ryd( 4S) 0.00007 3.89005 127 C 10 px Val( 2p) 1.01677 -0.10065 128 C 10 px Ryd( 3p) 0.00137 0.69068 129 C 10 py Val( 2p) 1.10321 -0.05569 130 C 10 py Ryd( 3p) 0.00424 0.85056 131 C 10 pz Val( 2p) 1.16439 -0.05669 132 C 10 pz Ryd( 3p) 0.00522 1.00246 133 C 10 dxy Ryd( 3d) 0.00050 2.16389 134 C 10 dxz Ryd( 3d) 0.00055 1.98022 135 C 10 dyz Ryd( 3d) 0.00073 2.36674 136 C 10 dx2y2 Ryd( 3d) 0.00046 2.18219 137 C 10 dz2 Ryd( 3d) 0.00066 2.40247 138 C 11 S Cor( 1S) 1.99893 -10.03116 139 C 11 S Val( 2S) 0.93304 -0.14346 140 C 11 S Ryd( 3S) 0.00088 1.37438 141 C 11 S Ryd( 4S) 0.00004 3.81252 142 C 11 px Val( 2p) 1.00238 -0.09576 143 C 11 px Ryd( 3p) 0.00128 0.62320 144 C 11 py Val( 2p) 1.08778 -0.04810 145 C 11 py Ryd( 3p) 0.00485 0.76166 146 C 11 pz Val( 2p) 1.18448 -0.06249 147 C 11 pz Ryd( 3p) 0.00598 1.06360 148 C 11 dxy Ryd( 3d) 0.00046 2.18939 149 C 11 dxz Ryd( 3d) 0.00050 1.94568 150 C 11 dyz Ryd( 3d) 0.00075 2.34172 151 C 11 dx2y2 Ryd( 3d) 0.00049 2.19454 152 C 11 dz2 Ryd( 3d) 0.00075 2.31617 153 C 12 S Cor( 1S) 1.99892 -10.03056 154 C 12 S Val( 2S) 0.93502 -0.14465 155 C 12 S Ryd( 3S) 0.00080 1.36757 156 C 12 S Ryd( 4S) 0.00004 3.81475 157 C 12 px Val( 2p) 1.02145 -0.10034 158 C 12 px Ryd( 3p) 0.00137 0.67953 159 C 12 py Val( 2p) 1.17849 -0.07207 160 C 12 py Ryd( 3p) 0.00515 1.07331 161 C 12 pz Val( 2p) 1.07971 -0.03392 162 C 12 pz Ryd( 3p) 0.00514 0.69149 163 C 12 dxy Ryd( 3d) 0.00055 2.00720 164 C 12 dxz Ryd( 3d) 0.00056 2.06222 165 C 12 dyz Ryd( 3d) 0.00067 2.37651 166 C 12 dx2y2 Ryd( 3d) 0.00058 2.02403 167 C 12 dz2 Ryd( 3d) 0.00057 2.50807 168 C 13 S Cor( 1S) 1.99892 -10.03111 169 C 13 S Val( 2S) 0.93182 -0.14362 170 C 13 S Ryd( 3S) 0.00086 1.37295 171 C 13 S Ryd( 4S) 0.00005 3.80962 172 C 13 px Val( 2p) 1.01309 -0.09909 173 C 13 px Ryd( 3p) 0.00132 0.65397 174 C 13 py Val( 2p) 1.09685 -0.05070 175 C 13 py Ryd( 3p) 0.00487 0.78933 176 C 13 pz Val( 2p) 1.16701 -0.05800 177 C 13 pz Ryd( 3p) 0.00597 1.00402 178 C 13 dxy Ryd( 3d) 0.00049 2.14865 179 C 13 dxz Ryd( 3d) 0.00055 1.94329 180 C 13 dyz Ryd( 3d) 0.00073 2.36116 181 C 13 dx2y2 Ryd( 3d) 0.00047 2.17597 182 C 13 dz2 Ryd( 3d) 0.00069 2.35705 183 C 14 S Cor( 1S) 1.99885 -10.02935 184 C 14 S Val( 2S) 0.92258 -0.13685 185 C 14 S Ryd( 3S) 0.00093 1.35579 186 C 14 S Ryd( 4S) 0.00006 3.90466 187 C 14 px Val( 2p) 1.02033 -0.10147 188 C 14 px Ryd( 3p) 0.00144 0.67083 189 C 14 py Val( 2p) 1.09476 -0.05665 190 C 14 py Ryd( 3p) 0.00397 0.79688 191 C 14 pz Val( 2p) 1.17856 -0.06476 192 C 14 pz Ryd( 3p) 0.00548 1.06638 193 C 14 dxy Ryd( 3d) 0.00046 2.19134 194 C 14 dxz Ryd( 3d) 0.00048 1.96727 195 C 14 dyz Ryd( 3d) 0.00075 2.33977 196 C 14 dx2y2 Ryd( 3d) 0.00049 2.20762 197 C 14 dz2 Ryd( 3d) 0.00073 2.36928 198 H 15 S Val( 1S) 0.76588 0.06151 199 H 15 S Ryd( 2S) 0.00118 0.59479 200 H 16 S Val( 1S) 0.76009 0.07171 201 H 16 S Ryd( 2S) 0.00096 0.56774 202 H 17 S Val( 1S) 0.76078 0.07298 203 H 17 S Ryd( 2S) 0.00094 0.56953 204 H 18 S Val( 1S) 0.75943 0.07233 205 H 18 S Ryd( 2S) 0.00096 0.56879 206 H 19 S Val( 1S) 0.75571 0.07316 207 H 19 S Ryd( 2S) 0.00128 0.58758 208 H 20 S Val( 1S) 0.72436 0.06358 209 H 20 S Ryd( 2S) 0.00197 0.64543 210 H 21 S Val( 1S) 0.75707 0.04925 211 H 21 S Ryd( 2S) 0.00178 0.64606 212 O 22 S Cor( 1S) 1.99975 -18.97460 213 O 22 S Val( 2S) 1.58185 -0.85873 214 O 22 S Ryd( 3S) 0.00077 2.16628 215 O 22 S Ryd( 4S) 0.00010 3.63276 216 O 22 px Val( 2p) 1.38978 -0.29657 217 O 22 px Ryd( 3p) 0.00086 1.51786 218 O 22 py Val( 2p) 1.82698 -0.30890 219 O 22 py Ryd( 3p) 0.00225 1.12435 220 O 22 pz Val( 2p) 1.71905 -0.32459 221 O 22 pz Ryd( 3p) 0.00240 1.22602 222 O 22 dxy Ryd( 3d) 0.00034 2.13741 223 O 22 dxz Ryd( 3d) 0.00128 2.63222 224 O 22 dyz Ryd( 3d) 0.00161 1.97818 225 O 22 dx2y2 Ryd( 3d) 0.00047 2.38467 226 O 22 dz2 Ryd( 3d) 0.00154 2.15384 227 C 23 S Cor( 1S) 1.99846 -10.08952 228 C 23 S Val( 2S) 0.80646 -0.09623 229 C 23 S Ryd( 3S) 0.00121 1.32212 230 C 23 S Ryd( 4S) 0.00016 3.80589 231 C 23 px Val( 2p) 0.91129 -0.02910 232 C 23 px Ryd( 3p) 0.00472 1.02465 233 C 23 py Val( 2p) 0.99251 -0.10187 234 C 23 py Ryd( 3p) 0.00154 0.71930 235 C 23 pz Val( 2p) 0.96817 -0.02424 236 C 23 pz Ryd( 3p) 0.00895 0.95271 237 C 23 dxy Ryd( 3d) 0.00153 1.98339 238 C 23 dxz Ryd( 3d) 0.00166 2.46257 239 C 23 dyz Ryd( 3d) 0.00124 2.04177 240 C 23 dx2y2 Ryd( 3d) 0.00079 2.44016 241 C 23 dz2 Ryd( 3d) 0.00102 2.51012 242 C 24 S Cor( 1S) 1.99887 -10.01814 243 C 24 S Val( 2S) 0.93030 -0.13365 244 C 24 S Ryd( 3S) 0.00088 1.31670 245 C 24 S Ryd( 4S) 0.00009 3.95533 246 C 24 px Val( 2p) 1.19167 -0.05634 247 C 24 px Ryd( 3p) 0.00455 1.13072 248 C 24 py Val( 2p) 1.05303 -0.09877 249 C 24 py Ryd( 3p) 0.00092 0.66540 250 C 24 pz Val( 2p) 1.10878 -0.03880 251 C 24 pz Ryd( 3p) 0.00416 0.89744 252 C 24 dxy Ryd( 3d) 0.00046 1.87316 253 C 24 dxz Ryd( 3d) 0.00060 2.49639 254 C 24 dyz Ryd( 3d) 0.00056 2.03962 255 C 24 dx2y2 Ryd( 3d) 0.00062 2.26293 256 C 24 dz2 Ryd( 3d) 0.00063 2.49934 257 C 25 S Cor( 1S) 1.99893 -10.01888 258 C 25 S Val( 2S) 0.93087 -0.12845 259 C 25 S Ryd( 3S) 0.00095 1.37396 260 C 25 S Ryd( 4S) 0.00005 3.84992 261 C 25 px Val( 2p) 1.07873 -0.01912 262 C 25 px Ryd( 3p) 0.00549 0.71824 263 C 25 py Val( 2p) 1.00011 -0.09035 264 C 25 py Ryd( 3p) 0.00076 0.64078 265 C 25 pz Val( 2p) 1.19396 -0.05344 266 C 25 pz Ryd( 3p) 0.00579 1.13855 267 C 25 dxy Ryd( 3d) 0.00062 2.01614 268 C 25 dxz Ryd( 3d) 0.00070 2.44013 269 C 25 dyz Ryd( 3d) 0.00047 1.88620 270 C 25 dx2y2 Ryd( 3d) 0.00038 2.46252 271 C 25 dz2 Ryd( 3d) 0.00080 2.25475 272 C 26 S Cor( 1S) 1.99891 -10.01104 273 C 26 S Val( 2S) 0.93185 -0.12558 274 C 26 S Ryd( 3S) 0.00078 1.41145 275 C 26 S Ryd( 4S) 0.00003 3.81089 276 C 26 px Val( 2p) 1.15785 -0.03773 277 C 26 px Ryd( 3p) 0.00555 0.98703 278 C 26 py Val( 2p) 1.02304 -0.08786 279 C 26 py Ryd( 3p) 0.00101 0.63644 280 C 26 pz Val( 2p) 1.12139 -0.03181 281 C 26 pz Ryd( 3p) 0.00529 0.85576 282 C 26 dxy Ryd( 3d) 0.00051 1.91538 283 C 26 dxz Ryd( 3d) 0.00078 2.42189 284 C 26 dyz Ryd( 3d) 0.00051 2.00101 285 C 26 dx2y2 Ryd( 3d) 0.00053 2.31962 286 C 26 dz2 Ryd( 3d) 0.00059 2.40724 287 C 27 S Cor( 1S) 1.99892 -10.01750 288 C 27 S Val( 2S) 0.93223 -0.12813 289 C 27 S Ryd( 3S) 0.00082 1.37998 290 C 27 S Ryd( 4S) 0.00006 3.83200 291 C 27 px Val( 2p) 1.18454 -0.04686 292 C 27 px Ryd( 3p) 0.00570 1.09515 293 C 27 py Val( 2p) 0.99708 -0.08895 294 C 27 py Ryd( 3p) 0.00073 0.62612 295 C 27 pz Val( 2p) 1.09499 -0.02674 296 C 27 pz Ryd( 3p) 0.00532 0.77239 297 C 27 dxy Ryd( 3d) 0.00049 1.87756 298 C 27 dxz Ryd( 3d) 0.00075 2.42939 299 C 27 dyz Ryd( 3d) 0.00057 2.04145 300 C 27 dx2y2 Ryd( 3d) 0.00062 2.26699 301 C 27 dz2 Ryd( 3d) 0.00057 2.44861 302 C 28 S Cor( 1S) 1.99889 -10.01475 303 C 28 S Val( 2S) 0.93285 -0.13232 304 C 28 S Ryd( 3S) 0.00109 1.30005 305 C 28 S Ryd( 4S) 0.00008 3.95820 306 C 28 px Val( 2p) 1.08033 -0.02621 307 C 28 px Ryd( 3p) 0.00480 0.77625 308 C 28 py Val( 2p) 1.04038 -0.09396 309 C 28 py Ryd( 3p) 0.00100 0.65527 310 C 28 pz Val( 2p) 1.20104 -0.05684 311 C 28 pz Ryd( 3p) 0.00543 1.16314 312 C 28 dxy Ryd( 3d) 0.00054 2.02807 313 C 28 dxz Ryd( 3d) 0.00057 2.44646 314 C 28 dyz Ryd( 3d) 0.00050 1.89101 315 C 28 dx2y2 Ryd( 3d) 0.00043 2.50026 316 C 28 dz2 Ryd( 3d) 0.00081 2.26577 317 H 29 S Val( 1S) 0.75731 0.08407 318 H 29 S Ryd( 2S) 0.00143 0.60027 319 H 30 S Val( 1S) 0.76136 0.08411 320 H 30 S Ryd( 2S) 0.00093 0.58146 321 H 31 S Val( 1S) 0.76525 0.08443 322 H 31 S Ryd( 2S) 0.00092 0.58248 323 H 32 S Val( 1S) 0.76178 0.08314 324 H 32 S Ryd( 2S) 0.00095 0.58243 325 H 33 S Val( 1S) 0.76452 0.07549 326 H 33 S Ryd( 2S) 0.00112 0.67033 327 H 34 S Val( 1S) 0.75044 0.05092 328 H 34 S Ryd( 2S) 0.00127 0.68686 329 H 35 S Val( 1S) 0.76518 0.04774 330 H 35 S Ryd( 2S) 0.00195 0.73635 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 13 1 low occupancy (<1.9990e) core orbital found on C 14 1 low occupancy (<1.9990e) core orbital found on C 23 1 low occupancy (<1.9990e) core orbital found on C 24 1 low occupancy (<1.9990e) core orbital found on C 25 1 low occupancy (<1.9990e) core orbital found on C 26 1 low occupancy (<1.9990e) core orbital found on C 27 1 low occupancy (<1.9990e) core orbital found on C 28 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.13244 1.99915 4.11361 0.01968 6.13244 C 2 0.10604 1.99894 3.87608 0.01893 5.89396 N 3 -0.24028 1.99924 5.22251 0.01853 7.24028 N 4 -0.06422 1.99965 5.03343 0.03114 7.06422 N 5 -0.22349 1.99945 5.18713 0.03691 7.22349 C 6 -0.10978 1.99888 4.08549 0.02541 6.10978 H 7 0.24443 0.00000 0.75489 0.00069 0.75557 C 8 -0.27049 1.99921 4.25048 0.02081 6.27049 C 9 -0.07215 1.99887 4.05592 0.01735 6.07215 C 10 -0.22140 1.99885 4.20787 0.01468 6.22140 C 11 -0.22260 1.99893 4.20768 0.01599 6.22260 C 12 -0.22904 1.99892 4.21468 0.01544 6.22904 C 13 -0.22368 1.99892 4.20877 0.01599 6.22368 C 14 -0.22990 1.99885 4.21625 0.01480 6.22990 H 15 0.23293 0.00000 0.76588 0.00118 0.76707 H 16 0.23895 0.00000 0.76009 0.00096 0.76105 H 17 0.23828 0.00000 0.76078 0.00094 0.76172 H 18 0.23961 0.00000 0.75943 0.00096 0.76039 H 19 0.24301 0.00000 0.75571 0.00128 0.75699 H 20 0.27367 0.00000 0.72436 0.00197 0.72633 H 21 0.24115 0.00000 0.75707 0.00178 0.75885 O 22 -0.52902 1.99975 6.51766 0.01161 8.52902 C 23 0.30028 1.99846 3.67843 0.02283 5.69972 C 24 -0.29610 1.99887 4.28378 0.01345 6.29610 C 25 -0.21861 1.99893 4.20367 0.01601 6.21861 C 26 -0.24859 1.99891 4.23412 0.01556 6.24859 C 27 -0.22339 1.99892 4.20884 0.01563 6.22339 C 28 -0.26876 1.99889 4.25461 0.01526 6.26876 H 29 0.24126 0.00000 0.75731 0.00143 0.75874 H 30 0.23770 0.00000 0.76136 0.00093 0.76230 H 31 0.23383 0.00000 0.76525 0.00092 0.76617 H 32 0.23727 0.00000 0.76178 0.00095 0.76273 H 33 0.23437 0.00000 0.76452 0.00112 0.76563 H 34 0.24829 0.00000 0.75044 0.00127 0.75171 H 35 0.23287 0.00000 0.76518 0.00195 0.76713 ======================================================================= * Total * -0.00000 39.98062 99.62505 0.39433 140.00000 Natural Population -------------------------------------------------------- Core 39.98062 ( 99.9516% of 40) Valence 99.62505 ( 99.6250% of 100) Natural Minimal Basis 139.60567 ( 99.7183% of 140) Natural Rydberg Basis 0.39433 ( 0.2817% of 140) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 3.10)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.87)2p( 3.01)3p( 0.01) N 3 [core]2S( 1.23)2p( 3.99)3p( 0.01)3d( 0.01) N 4 [core]2S( 1.43)2p( 3.60)3p( 0.02)3d( 0.01) N 5 [core]2S( 1.34)2p( 3.85)3p( 0.02)3d( 0.02) C 6 [core]2S( 0.92)2p( 3.17)3p( 0.02) H 7 1S( 0.75) C 8 [core]2S( 1.01)2p( 3.24)3p( 0.01)3d( 0.01) C 9 [core]2S( 0.86)2p( 3.20)3p( 0.01) C 10 [core]2S( 0.92)2p( 3.28)3p( 0.01) C 11 [core]2S( 0.93)2p( 3.27)3p( 0.01) C 12 [core]2S( 0.94)2p( 3.28)3p( 0.01) C 13 [core]2S( 0.93)2p( 3.28)3p( 0.01) C 14 [core]2S( 0.92)2p( 3.29)3p( 0.01) H 15 1S( 0.77) H 16 1S( 0.76) H 17 1S( 0.76) H 18 1S( 0.76) H 19 1S( 0.76) H 20 1S( 0.72) H 21 1S( 0.76) O 22 [core]2S( 1.58)2p( 4.94)3p( 0.01)3d( 0.01) C 23 [core]2S( 0.81)2p( 2.87)3p( 0.02)3d( 0.01) C 24 [core]2S( 0.93)2p( 3.35)3p( 0.01) C 25 [core]2S( 0.93)2p( 3.27)3p( 0.01) C 26 [core]2S( 0.93)2p( 3.30)3p( 0.01) C 27 [core]2S( 0.93)2p( 3.28)3p( 0.01) C 28 [core]2S( 0.93)2p( 3.32)3p( 0.01) H 29 1S( 0.76) H 30 1S( 0.76) H 31 1S( 0.77) H 32 1S( 0.76) H 33 1S( 0.76) H 34 1S( 0.75) H 35 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 131.14062 8.85938 20 39 0 11 9 8 0.61 2(2) 1.90 131.14062 8.85938 20 39 0 11 9 8 0.61 3(1) 1.80 131.77895 8.22105 20 39 0 11 7 8 0.52 4(2) 1.80 131.77895 8.22105 20 39 0 11 7 8 0.52 5(1) 1.70 131.77895 8.22105 20 39 0 11 7 8 0.52 6(2) 1.70 132.19414 7.80586 20 39 0 11 7 8 0.45 7(3) 1.70 132.19414 7.80586 20 39 0 11 7 8 0.45 8(1) 1.60 136.12425 3.87575 20 45 0 5 0 8 0.43 9(2) 1.60 136.09837 3.90163 20 45 0 5 0 8 0.45 10(3) 1.60 135.50030 4.49970 20 44 0 6 1 8 0.43 11(4) 1.60 136.12425 3.87575 20 45 0 5 0 8 0.43 12(1) 1.50 136.12425 3.87575 20 45 0 5 0 8 0.43 13(2) 1.50 136.09837 3.90163 20 45 0 5 0 8 0.45 14(3) 1.50 135.50030 4.49970 20 44 0 6 1 8 0.43 15(4) 1.50 136.12425 3.87575 20 45 0 5 0 8 0.43 16(1) 1.60 136.12425 3.87575 20 45 0 5 0 8 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 13 1 low occupancy (<1.9990e) core orbital found on C 14 1 low occupancy (<1.9990e) core orbital found on C 23 1 low occupancy (<1.9990e) core orbital found on C 24 1 low occupancy (<1.9990e) core orbital found on C 25 1 low occupancy (<1.9990e) core orbital found on C 26 1 low occupancy (<1.9990e) core orbital found on C 27 1 low occupancy (<1.9990e) core orbital found on C 28 -------------------------------------------------------- Core 39.98067 ( 99.952% of 40) Valence Lewis 96.14358 ( 96.144% of 100) ================== ============================ Total Lewis 136.12425 ( 97.232% of 140) ----------------------------------------------------- Valence non-Lewis 3.61977 ( 2.586% of 140) Rydberg non-Lewis 0.25598 ( 0.183% of 140) ================== ============================ Total non-Lewis 3.87575 ( 2.768% of 140) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98381) BD ( 1) C 1 - C 2 ( 48.60%) 0.6971* C 1 s( 29.07%)p 2.44( 70.87%)d 0.00( 0.06%) 0.0002 0.5391 -0.0086 0.0020 0.0037 0.0102 0.7362 0.0121 0.4080 0.0034 0.0014 -0.0009 0.0164 -0.0168 -0.0030 ( 51.40%) 0.7169* C 2 s( 35.32%)p 1.83( 64.65%)d 0.00( 0.03%) -0.0002 0.5943 0.0061 -0.0017 0.0002 0.0009 -0.7238 0.0151 -0.3497 0.0080 0.0003 0.0001 0.0108 -0.0108 -0.0041 2. (1.98942) BD ( 1) C 1 - O 22 ( 32.54%) 0.5704* C 1 s( 21.03%)p 3.74( 78.73%)d 0.01( 0.24%) -0.0001 0.4574 -0.0335 -0.0033 -0.8265 -0.0228 -0.1867 -0.0164 -0.2582 -0.0439 0.0170 0.0233 0.0053 0.0357 -0.0174 ( 67.46%) 0.8214* O 22 s( 29.61%)p 2.38( 70.33%)d 0.00( 0.07%) -0.0001 0.5441 -0.0036 0.0001 0.7547 0.0083 0.2088 0.0020 0.2996 -0.0157 0.0083 0.0189 0.0063 0.0133 0.0046 3. (1.96847) BD ( 1) C 1 - H 34 ( 62.48%) 0.7904* C 1 s( 24.17%)p 3.14( 75.76%)d 0.00( 0.07%) 0.0002 -0.4916 -0.0043 0.0006 -0.4882 0.0238 -0.0369 0.0210 0.7189 -0.0056 -0.0024 0.0221 0.0048 -0.0056 -0.0127 ( 37.52%) 0.6125* H 34 s(100.00%) -1.0000 -0.0033 4. (1.98125) BD ( 1) C 1 - H 35 ( 62.22%) 0.7888* C 1 s( 25.76%)p 2.88( 74.18%)d 0.00( 0.07%) -0.0001 0.5072 0.0184 0.0004 0.2715 0.0046 -0.6480 -0.0030 0.4975 -0.0245 -0.0124 0.0082 -0.0186 -0.0099 0.0021 ( 37.78%) 0.6146* H 35 s(100.00%) 1.0000 0.0057 5. (1.98030) BD ( 1) C 2 - N 3 ( 38.78%) 0.6227* C 2 s( 28.01%)p 2.57( 71.88%)d 0.00( 0.11%) -0.0002 0.5290 -0.0167 -0.0007 0.6859 0.0212 0.2189 -0.0139 0.4462 0.0262 0.0137 0.0237 0.0128 0.0124 -0.0029 ( 61.22%) 0.7824* N 3 s( 31.99%)p 2.12( 67.96%)d 0.00( 0.05%) -0.0001 0.5656 0.0041 0.0013 -0.5806 0.0009 -0.3835 -0.0163 -0.4416 0.0086 0.0043 0.0169 0.0098 0.0089 0.0046 6. (1.97676) BD ( 1) C 2 - C 6 ( 51.46%) 0.7174* C 2 s( 36.58%)p 1.73( 63.38%)d 0.00( 0.04%) 0.0001 -0.6048 0.0040 -0.0019 0.6154 0.0140 -0.5044 0.0010 0.0168 0.0118 0.0167 0.0013 -0.0022 0.0030 0.0093 ( 48.54%) 0.6967* C 6 s( 36.69%)p 1.72( 63.26%)d 0.00( 0.05%) -0.0002 -0.6057 0.0011 -0.0023 -0.5019 0.0111 0.6160 0.0209 0.0201 0.0155 0.0190 -0.0021 0.0035 -0.0026 0.0103 7. (1.77116) BD ( 2) C 2 - C 6 ( 49.27%) 0.7019* C 2 s( 0.05%)p99.99( 99.87%)d 1.43( 0.07%) -0.0003 0.0223 0.0048 0.0004 0.3854 -0.0196 0.4159 -0.0088 -0.8226 0.0093 0.0039 0.0131 -0.0173 -0.0144 -0.0074 ( 50.73%) 0.7122* C 6 s( 0.01%)p99.99( 99.91%)d 6.75( 0.08%) 0.0001 0.0109 0.0010 0.0000 0.4187 -0.0061 0.3786 -0.0048 -0.8248 0.0120 0.0049 -0.0183 0.0115 0.0144 -0.0105 8. (1.98202) BD ( 1) N 3 - N 4 ( 55.75%) 0.7467* N 3 s( 24.60%)p 3.06( 75.30%)d 0.00( 0.10%) -0.0001 0.4959 -0.0081 -0.0019 -0.2372 0.0132 0.7929 0.0196 0.2576 0.0346 -0.0181 0.0002 0.0028 -0.0159 -0.0204 ( 44.25%) 0.6652* N 4 s( 22.33%)p 3.47( 77.50%)d 0.01( 0.17%) 0.0000 0.4716 -0.0303 0.0046 0.2882 0.0428 -0.7917 -0.0246 -0.2492 0.0242 -0.0098 -0.0019 0.0256 -0.0279 -0.0128 9. (1.96170) BD ( 1) N 3 - C 8 ( 62.73%) 0.7920* N 3 s( 29.79%)p 2.36( 70.18%)d 0.00( 0.03%) -0.0005 0.5458 0.0044 0.0009 0.7760 -0.0020 -0.0072 0.0094 -0.3153 0.0120 0.0038 -0.0138 -0.0007 0.0094 0.0003 ( 37.27%) 0.6105* C 8 s( 23.24%)p 3.30( 76.61%)d 0.01( 0.15%) 0.0005 0.4812 -0.0301 -0.0008 -0.8123 -0.0331 0.0394 0.0130 0.3205 0.0250 -0.0011 -0.0239 0.0004 0.0284 -0.0102 10. (1.98629) BD ( 1) N 4 - N 5 ( 49.74%) 0.7053* N 4 s( 32.46%)p 2.08( 67.46%)d 0.00( 0.08%) -0.0000 -0.5682 0.0417 0.0029 0.7624 0.0399 -0.1407 -0.0550 0.2624 -0.0022 -0.0032 -0.0201 -0.0009 -0.0195 0.0067 ( 50.26%) 0.7090* N 5 s( 29.23%)p 2.41( 70.42%)d 0.01( 0.35%) 0.0001 -0.5400 0.0271 0.0001 -0.7501 -0.0427 0.0882 -0.0346 -0.3595 -0.0394 0.0360 -0.0277 0.0057 -0.0270 0.0259 11. (1.89739) BD ( 2) N 4 - N 5 ( 51.97%) 0.7209* N 4 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0001 0.0024 -0.0021 0.0001 -0.3617 0.0036 -0.3953 -0.0042 0.8431 -0.0018 0.0200 -0.0186 -0.0058 0.0061 -0.0356 ( 48.03%) 0.6930* N 5 s( 0.06%)p99.99( 99.42%)d 8.53( 0.52%) -0.0000 -0.0246 -0.0001 0.0001 -0.4186 -0.0027 -0.3998 -0.0007 0.8119 0.0020 0.0008 0.0413 -0.0418 -0.0413 0.0030 12. (1.98674) BD ( 1) N 5 - C 6 ( 58.62%) 0.7656* N 5 s( 39.61%)p 1.52( 60.12%)d 0.01( 0.27%) -0.0000 0.6294 -0.0058 0.0000 -0.3141 -0.0311 -0.5680 0.0048 -0.4227 -0.0128 0.0093 0.0096 0.0379 -0.0307 -0.0103 ( 41.38%) 0.6433* C 6 s( 30.57%)p 2.27( 69.37%)d 0.00( 0.06%) -0.0001 0.5521 -0.0304 0.0009 0.1964 -0.0299 0.6867 0.0640 0.4222 0.0162 0.0108 0.0082 0.0183 -0.0112 -0.0024 13. (1.97813) BD ( 1) C 6 - H 7 ( 62.54%) 0.7908* C 6 s( 32.69%)p 2.06( 67.27%)d 0.00( 0.04%) 0.0005 -0.5715 -0.0174 0.0033 0.7296 -0.0224 0.0216 -0.0156 0.3728 -0.0170 -0.0001 -0.0133 0.0001 -0.0133 0.0033 ( 37.46%) 0.6121* H 7 s(100.00%) -1.0000 -0.0020 14. (1.97251) BD ( 1) C 8 - C 9 ( 49.72%) 0.7051* C 8 s( 28.87%)p 2.46( 71.08%)d 0.00( 0.05%) 0.0002 0.5373 -0.0079 0.0018 0.2949 0.0134 -0.7887 0.0031 0.0397 -0.0037 -0.0089 0.0024 -0.0028 -0.0157 -0.0115 ( 50.28%) 0.7091* C 9 s( 29.39%)p 2.40( 70.58%)d 0.00( 0.03%) 0.0000 0.5421 0.0082 -0.0027 -0.3202 0.0177 0.7733 -0.0135 -0.0690 -0.0034 -0.0123 0.0009 -0.0026 -0.0097 -0.0066 15. (1.97233) BD ( 1) C 8 - H 20 ( 63.80%) 0.7987* C 8 s( 23.06%)p 3.33( 76.88%)d 0.00( 0.06%) -0.0001 0.4801 0.0087 -0.0007 0.4987 -0.0069 0.5375 0.0034 0.4802 -0.0257 0.0130 0.0146 0.0153 -0.0011 0.0009 ( 36.20%) 0.6017* H 20 s(100.00%) 1.0000 0.0042 16. (1.98462) BD ( 1) C 8 - H 21 ( 62.46%) 0.7903* C 8 s( 24.90%)p 3.01( 75.04%)d 0.00( 0.06%) 0.0003 -0.4989 -0.0126 0.0003 0.0121 -0.0132 -0.2942 -0.0154 0.8142 -0.0182 0.0004 -0.0022 0.0140 0.0026 -0.0205 ( 37.54%) 0.6127* H 21 s(100.00%) -1.0000 -0.0047 17. (1.96789) BD ( 1) C 9 - C 10 ( 50.95%) 0.7138* C 9 s( 35.08%)p 1.85( 64.89%)d 0.00( 0.04%) -0.0002 0.5923 -0.0051 0.0014 0.0540 -0.0015 -0.3271 0.0086 0.7339 0.0190 -0.0023 0.0018 -0.0126 -0.0040 0.0130 ( 49.05%) 0.7003* C 10 s( 35.98%)p 1.78( 63.98%)d 0.00( 0.04%) -0.0000 0.5998 -0.0066 0.0031 -0.0783 -0.0075 0.3682 0.0223 -0.7053 0.0012 -0.0020 0.0017 -0.0115 -0.0034 0.0159 18. (1.96927) BD ( 1) C 9 - C 14 ( 50.89%) 0.7134* C 9 s( 35.50%)p 1.82( 64.47%)d 0.00( 0.03%) -0.0001 0.5958 -0.0050 0.0013 0.2316 0.0007 -0.3812 0.0096 -0.6673 -0.0205 -0.0052 -0.0074 0.0126 -0.0037 0.0086 ( 49.11%) 0.7008* C 14 s( 36.15%)p 1.76( 63.81%)d 0.00( 0.04%) -0.0000 0.6012 -0.0063 0.0031 -0.2418 -0.0058 0.4263 0.0247 0.6303 -0.0036 -0.0053 -0.0081 0.0125 -0.0031 0.0117 19. (1.67095) BD ( 2) C 9 - C 14 ( 50.54%) 0.7109* C 9 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 0.0040 -0.0091 -0.0004 0.9166 -0.0077 0.3860 -0.0010 0.1013 -0.0023 -0.0127 -0.0080 -0.0059 0.0134 -0.0011 ( 49.46%) 0.7033* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0015 -0.0047 -0.0007 0.9198 -0.0038 0.3801 -0.0001 0.0942 0.0003 -0.0012 0.0203 0.0089 -0.0032 0.0040 20. (1.97386) BD ( 1) C 10 - C 11 ( 50.29%) 0.7092* C 10 s( 36.35%)p 1.75( 63.61%)d 0.00( 0.04%) -0.0001 0.6028 -0.0133 -0.0004 0.2920 0.0019 -0.7349 -0.0148 0.0961 0.0365 -0.0123 -0.0004 0.0003 -0.0125 -0.0089 ( 49.71%) 0.7051* C 11 s( 36.06%)p 1.77( 63.90%)d 0.00( 0.04%) -0.0000 0.6004 -0.0102 0.0010 -0.2971 -0.0111 0.7399 0.0188 -0.0402 0.0344 -0.0120 0.0020 -0.0058 -0.0130 -0.0079 21. (1.66442) BD ( 2) C 10 - C 11 ( 50.12%) 0.7080* C 10 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0027 -0.0020 -0.0006 0.9193 -0.0024 0.3803 -0.0008 0.0987 -0.0012 -0.0136 -0.0094 -0.0063 0.0147 -0.0018 ( 49.88%) 0.7062* C 11 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0007 -0.0007 -0.0002 0.9213 -0.0069 0.3749 -0.0025 0.1001 -0.0012 0.0139 -0.0144 -0.0039 -0.0119 -0.0025 22. (1.97739) BD ( 1) C 10 - H 19 ( 62.33%) 0.7895* C 10 s( 27.65%)p 2.62( 72.31%)d 0.00( 0.04%) -0.0004 0.5256 0.0158 -0.0022 -0.2505 0.0086 0.4218 -0.0169 0.6942 -0.0133 -0.0060 -0.0087 0.0137 -0.0036 0.0107 ( 37.67%) 0.6137* H 19 s(100.00%) 1.0000 0.0026 23. (1.97541) BD ( 1) C 11 - C 12 ( 50.03%) 0.7073* C 11 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) -0.0000 0.6002 -0.0097 0.0008 0.2407 0.0148 -0.4238 -0.0376 -0.6325 0.0047 -0.0047 -0.0079 0.0123 -0.0028 0.0128 ( 49.97%) 0.7069* C 12 s( 36.10%)p 1.77( 63.86%)d 0.00( 0.04%) -0.0001 0.6007 -0.0096 0.0008 -0.2195 0.0036 0.3758 -0.0181 0.6690 0.0357 -0.0069 -0.0082 0.0144 -0.0049 0.0079 24. (1.97884) BD ( 1) C 11 - H 18 ( 62.14%) 0.7883* C 11 s( 27.89%)p 2.58( 72.06%)d 0.00( 0.04%) -0.0003 0.5279 0.0160 -0.0015 0.0631 -0.0015 -0.3605 0.0102 0.7656 -0.0219 -0.0018 0.0019 -0.0134 -0.0039 0.0150 ( 37.86%) 0.6153* H 18 s(100.00%) 1.0000 0.0018 25. (1.97508) BD ( 1) C 12 - C 13 ( 49.93%) 0.7066* C 12 s( 36.08%)p 1.77( 63.88%)d 0.00( 0.04%) -0.0001 0.6006 -0.0096 0.0008 -0.0486 0.0119 0.3158 -0.0211 -0.7315 -0.0319 -0.0029 0.0030 -0.0145 -0.0050 0.0124 ( 50.07%) 0.7076* C 13 s( 36.14%)p 1.77( 63.82%)d 0.00( 0.04%) -0.0001 0.6011 -0.0095 0.0009 0.0763 0.0149 -0.3664 -0.0377 0.7046 0.0017 -0.0014 0.0011 -0.0109 -0.0030 0.0164 26. (1.66122) BD ( 2) C 12 - C 13 ( 50.04%) 0.7074* C 12 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0001 -0.0003 -0.0001 0.9247 -0.0077 0.3674 -0.0029 0.0971 -0.0009 0.0154 -0.0115 -0.0023 -0.0133 -0.0018 ( 49.96%) 0.7068* C 13 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0001 -0.0016 -0.0006 -0.0003 0.9260 -0.0080 0.3655 -0.0030 0.0911 -0.0003 0.0013 0.0209 0.0088 -0.0044 0.0039 27. (1.97879) BD ( 1) C 12 - H 17 ( 62.08%) 0.7879* C 12 s( 27.81%)p 2.59( 72.15%)d 0.00( 0.04%) 0.0003 -0.5271 -0.0156 0.0014 -0.3060 0.0084 0.7888 -0.0219 -0.0711 0.0021 0.0123 -0.0008 0.0028 0.0136 0.0091 ( 37.92%) 0.6158* H 17 s(100.00%) -1.0000 -0.0018 28. (1.97392) BD ( 1) C 13 - C 14 ( 49.64%) 0.7045* C 13 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) -0.0000 0.6003 -0.0102 0.0009 -0.2820 -0.0022 0.7409 0.0159 -0.0954 -0.0372 -0.0126 -0.0004 0.0002 -0.0133 -0.0088 ( 50.36%) 0.7097* C 14 s( 36.33%)p 1.75( 63.63%)d 0.00( 0.04%) -0.0001 0.6026 -0.0132 -0.0004 0.2996 0.0110 -0.7371 -0.0194 0.0393 -0.0336 -0.0115 0.0019 -0.0056 -0.0127 -0.0081 29. (1.97869) BD ( 1) C 13 - H 16 ( 62.10%) 0.7880* C 13 s( 27.80%)p 2.60( 72.16%)d 0.00( 0.04%) -0.0003 0.5270 0.0159 -0.0015 0.2372 -0.0063 -0.4253 0.0111 -0.6956 0.0204 -0.0055 -0.0079 0.0141 -0.0038 0.0111 ( 37.90%) 0.6156* H 16 s(100.00%) 1.0000 0.0018 30. (1.97804) BD ( 1) C 14 - H 15 ( 61.85%) 0.7864* C 14 s( 27.50%)p 2.64( 72.46%)d 0.00( 0.04%) 0.0004 -0.5241 -0.0157 0.0022 0.0702 -0.0084 -0.3585 0.0152 0.7685 -0.0154 0.0021 -0.0028 0.0132 0.0036 -0.0153 ( 38.15%) 0.6177* H 15 s(100.00%) -1.0000 -0.0025 31. (1.98950) BD ( 1) O 22 - C 23 ( 67.25%) 0.8201* O 22 s( 32.77%)p 2.05( 67.17%)d 0.00( 0.07%) -0.0001 0.5724 -0.0028 0.0004 -0.5903 -0.0064 -0.1456 -0.0038 0.5495 -0.0020 0.0037 -0.0183 -0.0032 0.0074 0.0158 ( 32.75%) 0.5722* C 23 s( 24.74%)p 3.03( 75.07%)d 0.01( 0.19%) -0.0002 0.4970 -0.0168 -0.0062 0.6691 0.0022 0.1444 -0.0023 -0.5297 -0.0398 0.0112 -0.0363 -0.0084 0.0202 0.0036 32. (1.97438) BD ( 1) C 23 - C 24 ( 49.98%) 0.7070* C 23 s( 37.86%)p 1.64( 62.11%)d 0.00( 0.03%) -0.0001 0.6152 0.0080 0.0015 0.1711 0.0121 -0.1243 -0.0037 0.7591 0.0016 -0.0005 0.0050 -0.0044 -0.0011 0.0171 ( 50.02%) 0.7073* C 24 s( 35.66%)p 1.80( 64.30%)d 0.00( 0.04%) -0.0001 0.5971 -0.0047 0.0039 -0.0487 0.0234 0.1321 0.0008 -0.7889 -0.0117 -0.0001 0.0033 -0.0060 0.0017 0.0195 33. (1.66061) BD ( 2) C 23 - C 24 ( 47.85%) 0.6917* C 23 s( 0.02%)p99.99( 99.92%)d 2.71( 0.06%) -0.0001 -0.0133 0.0054 0.0006 -0.0560 -0.0079 0.9808 -0.0141 0.1840 -0.0012 -0.0084 -0.0033 0.0207 0.0042 0.0057 ( 52.15%) 0.7222* C 24 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0001 0.0065 0.0011 0.0003 -0.0589 0.0001 0.9829 -0.0027 0.1731 0.0005 -0.0143 -0.0014 -0.0167 -0.0008 -0.0050 34. (1.96983) BD ( 1) C 23 - C 28 ( 50.43%) 0.7102* C 23 s( 37.19%)p 1.69( 62.78%)d 0.00( 0.03%) -0.0003 0.6098 -0.0002 0.0016 -0.7200 0.0196 0.0288 0.0080 -0.3274 -0.0310 -0.0018 0.0115 0.0003 0.0130 -0.0056 ( 49.57%) 0.7040* C 28 s( 35.82%)p 1.79( 64.14%)d 0.00( 0.04%) 0.0000 0.5984 -0.0081 0.0034 0.7612 0.0234 -0.0311 0.0028 0.2449 -0.0217 -0.0014 0.0113 -0.0014 0.0166 -0.0053 35. (1.97026) BD ( 1) C 24 - C 25 ( 50.56%) 0.7111* C 24 s( 37.47%)p 1.67( 62.49%)d 0.00( 0.04%) -0.0003 0.6120 -0.0135 -0.0005 -0.6147 0.0034 -0.1254 -0.0055 0.4798 0.0348 0.0041 -0.0128 -0.0031 0.0128 -0.0010 ( 49.44%) 0.7031* C 25 s( 35.92%)p 1.78( 64.03%)d 0.00( 0.04%) 0.0000 0.5993 -0.0115 0.0006 0.6401 0.0370 0.1218 -0.0010 -0.4628 0.0161 0.0041 -0.0164 -0.0046 0.0095 0.0050 36. (1.97334) BD ( 1) C 24 - H 33 ( 61.81%) 0.7862* C 24 s( 26.84%)p 2.72( 73.12%)d 0.00( 0.04%) -0.0003 0.5178 0.0149 -0.0031 0.7841 -0.0223 -0.0163 -0.0027 0.3400 0.0029 -0.0005 0.0121 -0.0009 0.0159 -0.0042 ( 38.19%) 0.6180* H 33 s(100.00%) 1.0000 0.0018 37. (1.97519) BD ( 1) C 25 - C 26 ( 50.10%) 0.7078* C 25 s( 36.16%)p 1.76( 63.80%)d 0.00( 0.04%) -0.0000 0.6013 -0.0089 0.0013 -0.7530 -0.0300 0.0033 -0.0061 -0.2635 0.0246 -0.0007 0.0131 -0.0011 0.0146 -0.0029 ( 49.90%) 0.7064* C 26 s( 36.01%)p 1.78( 63.95%)d 0.00( 0.04%) -0.0001 0.6000 -0.0097 0.0005 0.7291 0.0049 -0.0340 -0.0071 0.3242 0.0397 -0.0001 0.0087 -0.0006 0.0168 -0.0067 38. (1.67201) BD ( 2) C 25 - C 26 ( 49.08%) 0.7006* C 25 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0041 -0.0008 -0.0003 -0.0570 0.0001 0.9809 -0.0076 0.1845 -0.0016 -0.0136 -0.0016 -0.0178 -0.0022 -0.0059 ( 50.92%) 0.7136* C 26 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0022 -0.0006 -0.0001 -0.0418 0.0007 0.9800 -0.0095 0.1929 -0.0016 0.0220 0.0044 -0.0048 -0.0033 -0.0019 39. (1.97822) BD ( 1) C 25 - H 32 ( 62.00%) 0.7874* C 25 s( 27.91%)p 2.58( 72.05%)d 0.00( 0.04%) -0.0004 0.5280 0.0163 -0.0016 0.1316 -0.0041 -0.1497 0.0044 0.8247 -0.0235 -0.0008 0.0051 -0.0063 0.0011 0.0191 ( 38.00%) 0.6165* H 32 s(100.00%) 1.0000 0.0017 40. (1.97517) BD ( 1) C 26 - C 27 ( 49.89%) 0.7063* C 26 s( 35.91%)p 1.78( 64.05%)d 0.00( 0.04%) -0.0001 0.5992 -0.0098 0.0006 -0.1414 -0.0378 0.1448 0.0014 -0.7732 -0.0152 -0.0001 0.0012 -0.0069 0.0009 0.0190 ( 50.11%) 0.7079* C 27 s( 36.12%)p 1.77( 63.84%)d 0.00( 0.04%) -0.0000 0.6009 -0.0094 0.0009 0.0694 -0.0322 -0.1546 -0.0058 0.7798 0.0231 -0.0013 0.0069 -0.0064 0.0017 0.0174 41. (1.97905) BD ( 1) C 26 - H 31 ( 61.86%) 0.7865* C 26 s( 28.06%)p 2.56( 71.89%)d 0.00( 0.04%) 0.0003 -0.5295 -0.0159 0.0009 0.6666 -0.0183 0.1295 -0.0033 -0.5072 0.0134 -0.0041 0.0160 0.0035 -0.0116 -0.0012 ( 38.14%) 0.6176* H 31 s(100.00%) -1.0000 -0.0017 42. (1.97149) BD ( 1) C 27 - C 28 ( 49.66%) 0.7047* C 27 s( 35.81%)p 1.79( 64.15%)d 0.00( 0.04%) -0.0000 0.5983 -0.0097 0.0010 0.6198 -0.0072 0.1122 0.0073 -0.4931 -0.0387 0.0036 -0.0144 -0.0027 0.0139 -0.0017 ( 50.34%) 0.7095* C 28 s( 37.44%)p 1.67( 62.52%)d 0.00( 0.04%) -0.0002 0.6118 -0.0126 -0.0000 -0.6325 -0.0348 -0.1195 0.0021 0.4576 -0.0149 0.0037 -0.0150 -0.0043 0.0093 0.0045 43. (1.69234) BD ( 2) C 27 - C 28 ( 48.49%) 0.6964* C 27 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0040 0.0001 -0.0001 -0.0273 0.0003 0.9804 -0.0082 0.1936 -0.0010 0.0232 0.0046 -0.0022 -0.0019 -0.0010 ( 51.51%) 0.7177* C 28 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0002 0.0086 0.0018 0.0008 -0.0313 -0.0005 0.9788 -0.0056 0.2008 -0.0019 -0.0058 -0.0017 0.0201 0.0049 0.0073 44. (1.97805) BD ( 1) C 27 - H 30 ( 62.02%) 0.7875* C 27 s( 28.06%)p 2.56( 71.90%)d 0.00( 0.04%) 0.0004 -0.5295 -0.0155 0.0016 0.7798 -0.0219 -0.0412 0.0009 0.3297 -0.0091 0.0014 -0.0124 0.0012 -0.0158 0.0049 ( 37.98%) 0.6163* H 30 s(100.00%) -1.0000 -0.0017 45. (1.97448) BD ( 1) C 28 - H 29 ( 62.17%) 0.7885* C 28 s( 26.72%)p 2.74( 73.24%)d 0.00( 0.04%) 0.0003 -0.5166 -0.0166 0.0033 0.1318 0.0008 -0.1615 0.0045 0.8298 -0.0206 0.0005 -0.0041 0.0066 -0.0013 -0.0186 ( 37.83%) 0.6150* H 29 s(100.00%) -1.0000 -0.0025 46. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 47. (1.99895) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0002 -0.0000 0.0001 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 48. (1.99923) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0007 -0.0000 -0.0012 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 49. (1.99965) CR ( 1) N 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 50. (1.99945) CR ( 1) N 5 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 51. (1.99890) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0004 0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (1.99921) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0004 0.0000 0.0003 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 53. (1.99887) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 54. (1.99886) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 0.0001 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 55. (1.99893) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 56. (1.99893) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 57. (1.99893) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 58. (1.99886) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0001 0.0000 0.0001 -0.0000 -0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 59. (1.99975) CR ( 1) O 22 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 60. (1.99846) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0001 0.0000 0.0001 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 61. (1.99887) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (1.99894) CR ( 1) C 25 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 63. (1.99891) CR ( 1) C 26 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 64. (1.99893) CR ( 1) C 27 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 65. (1.99889) CR ( 1) C 28 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0002 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 66. (1.62377) LP ( 1) N 3 s( 13.52%)p 6.39( 86.42%)d 0.00( 0.06%) 0.0013 0.3677 -0.0078 -0.0002 0.0614 -0.0026 -0.4712 0.0142 0.7988 -0.0080 0.0035 -0.0085 0.0162 0.0099 -0.0128 67. (1.95614) LP ( 1) N 4 s( 45.44%)p 1.20( 54.50%)d 0.00( 0.05%) -0.0003 0.6736 0.0269 -0.0003 0.4452 -0.0246 0.4366 -0.0152 0.3939 -0.0158 -0.0116 -0.0134 -0.0141 0.0019 0.0032 68. (1.90830) LP ( 1) N 5 s( 31.05%)p 2.21( 68.73%)d 0.01( 0.22%) -0.0001 0.5570 0.0168 0.0002 -0.3935 0.0221 0.7101 -0.0319 0.1636 -0.0045 0.0348 0.0072 -0.0106 0.0186 0.0208 69. (1.96257) LP ( 1) O 22 s( 36.98%)p 1.70( 62.96%)d 0.00( 0.06%) -0.0002 0.6081 0.0032 -0.0006 -0.1508 -0.0007 0.0742 -0.0006 -0.7755 0.0028 0.0024 -0.0077 -0.0000 0.0028 -0.0227 70. (1.86221) LP ( 2) O 22 s( 0.61%)p99.99( 99.30%)d 0.14( 0.08%) 0.0000 0.0783 -0.0035 -0.0012 0.2411 0.0023 -0.9638 0.0028 -0.0777 -0.0009 -0.0016 0.0063 -0.0280 0.0026 -0.0027 71. (0.00432) RY*( 1) C 1 s( 0.71%)p99.99( 89.28%)d14.06( 10.01%) 0.0000 0.0293 0.0680 -0.0404 -0.0240 0.7219 -0.0266 0.2426 -0.0279 0.5574 0.1830 0.1620 0.1225 -0.1134 0.1118 72. (0.00267) RY*( 2) C 1 s( 3.46%)p22.83( 78.89%)d 5.11( 17.65%) -0.0000 -0.0108 0.1856 0.0022 0.0193 0.3853 0.0196 0.2751 -0.0315 -0.7504 -0.0866 0.3930 -0.0200 -0.1167 0.0241 73. (0.00170) RY*( 3) C 1 s( 19.52%)p 0.52( 10.19%)d 3.60( 70.30%) -0.0000 0.0083 0.4406 -0.0309 -0.0281 0.0865 0.0170 -0.2367 -0.0038 0.1930 -0.7161 0.1432 -0.2249 0.2791 0.2029 74. (0.00115) RY*( 4) C 1 s( 0.10%)p99.99( 85.05%)d99.99( 14.85%) 0.0000 0.0121 0.0233 -0.0176 -0.0179 -0.3973 -0.0133 0.8137 -0.0143 0.1729 -0.3002 0.0102 0.0405 -0.1919 0.1410 75. (0.00054) RY*( 5) C 1 s( 1.02%)p13.25( 13.51%)d83.80( 85.47%) 0.0000 -0.0055 0.0777 -0.0642 0.0038 -0.2645 -0.0048 -0.2547 0.0086 0.0134 0.1231 0.4086 0.5652 -0.1319 0.5794 76. (0.00051) RY*( 6) C 1 s( 54.74%)p 0.02( 1.02%)d 0.81( 44.23%) -0.0000 0.0066 0.7397 -0.0155 -0.0408 0.0085 -0.0039 -0.0020 -0.0055 -0.0919 0.1610 -0.5575 0.2097 -0.2483 0.0025 77. (0.00034) RY*( 7) C 1 s( 9.94%)p 1.24( 12.37%)d 7.82( 77.69%) -0.0000 0.0017 0.2876 -0.1293 -0.0074 -0.2446 0.0082 -0.1535 -0.0109 0.2001 0.1502 0.4885 -0.3253 -0.4935 -0.4079 78. (0.00009) RY*( 8) C 1 s( 12.26%)p 0.61( 7.50%)d 6.55( 80.25%) 79. (0.00001) RY*( 9) C 1 s( 96.56%)p 0.01( 0.74%)d 0.03( 2.70%) 80. (0.00002) RY*(10) C 1 s( 1.67%)p 1.15( 1.92%)d57.86( 96.41%) 81. (0.00452) RY*( 1) C 2 s( 3.13%)p27.01( 84.64%)d 3.90( 12.23%) 0.0000 0.0105 0.1751 -0.0237 0.0084 0.3903 -0.0065 -0.4816 -0.0138 -0.6795 -0.0273 -0.0260 -0.1009 0.3313 -0.0301 82. (0.00445) RY*( 2) C 2 s( 22.05%)p 3.14( 69.30%)d 0.39( 8.64%) 0.0000 0.0091 0.4695 -0.0034 0.0142 -0.7954 -0.0121 -0.1898 0.0264 -0.1527 -0.0419 0.1865 -0.1586 0.0754 0.1381 83. (0.00312) RY*( 3) C 2 s( 4.71%)p18.06( 84.96%)d 2.20( 10.33%) -0.0000 -0.0059 0.2160 -0.0186 -0.0315 0.2425 -0.0101 -0.6008 -0.0029 0.6548 -0.0760 0.2121 -0.2287 0.0086 -0.0131 84. (0.00136) RY*( 4) C 2 s( 61.65%)p 0.58( 35.65%)d 0.04( 2.69%) 0.0000 0.0057 0.7843 0.0376 0.0087 0.3256 0.0189 0.4943 0.0048 0.0759 -0.0928 -0.1090 -0.0683 0.0411 -0.0096 85. (0.00085) RY*( 5) C 2 s( 3.69%)p 1.81( 6.68%)d24.30( 89.64%) -0.0000 -0.0009 0.1351 0.1365 -0.0026 -0.1657 0.0009 -0.1495 0.0012 0.1303 0.4967 -0.4611 0.1562 0.1798 -0.6167 86. (0.00042) RY*( 6) C 2 s( 0.54%)p 8.32( 4.51%)d99.99( 94.95%) -0.0000 -0.0029 0.0438 0.0590 -0.0062 -0.0173 0.0087 -0.0726 -0.0241 0.1969 0.0015 -0.1486 0.6258 0.5247 0.5104 87. (0.00033) RY*( 7) C 2 s( 1.69%)p 1.85( 3.13%)d56.27( 95.18%) 0.0000 0.0047 -0.0703 0.1093 0.0285 -0.1276 -0.0028 -0.1080 0.0062 0.0496 -0.7605 -0.5954 -0.0823 -0.0050 -0.1099 88. (0.00023) RY*( 8) C 2 s( 6.99%)p 1.49( 10.40%)d11.81( 82.60%) 0.0000 -0.0024 0.2454 -0.0984 0.0065 0.0532 0.0072 -0.2891 0.0076 -0.1322 0.0315 -0.1391 0.5030 -0.7364 0.1020 89. (0.00007) RY*( 9) C 2 s( 92.22%)p 0.01( 0.65%)d 0.08( 7.13%) 90. (0.00004) RY*(10) C 2 s( 3.35%)p 0.09( 0.29%)d28.74( 96.35%) 91. (0.00455) RY*( 1) N 3 s( 0.06%)p99.99( 90.55%)d99.99( 9.39%) 0.0000 0.0055 0.0165 0.0185 -0.0160 -0.4612 0.0056 0.7392 -0.0138 -0.3819 -0.1013 -0.0096 -0.2062 0.2010 0.0252 92. (0.00336) RY*( 2) N 3 s( 16.90%)p 3.35( 56.56%)d 1.57( 26.54%) -0.0000 0.0263 0.4098 -0.0187 -0.0018 -0.1634 0.0297 -0.3098 0.0111 -0.6648 0.2576 -0.0977 0.1428 -0.2960 0.2855 93. (0.00171) RY*( 3) N 3 s( 43.97%)p 0.66( 28.80%)d 0.62( 27.23%) -0.0000 -0.0067 0.6630 -0.0059 -0.0030 0.3480 -0.0109 0.3403 0.0038 0.2258 0.4080 0.1308 -0.2381 -0.0905 -0.1544 94. (0.00137) RY*( 4) N 3 s( 1.49%)p23.63( 35.21%)d42.47( 63.30%) 0.0000 -0.0049 0.1210 0.0157 -0.0012 0.5100 -0.0012 0.2998 -0.0019 -0.0463 -0.3417 -0.0842 0.4148 0.1468 0.5617 95. (0.00060) RY*( 5) N 3 s( 14.99%)p 0.31( 4.68%)d 5.36( 80.33%) -0.0000 0.0054 0.3836 0.0525 0.0043 0.0504 -0.0160 -0.1879 0.0034 -0.0930 -0.7794 -0.0013 -0.3643 -0.1463 -0.2042 96. (0.00039) RY*( 6) N 3 s( 17.38%)p 2.37( 41.20%)d 2.38( 41.42%) -0.0000 -0.0045 0.4095 -0.0780 0.0046 -0.4835 0.0150 -0.2273 0.0194 0.3550 -0.0551 0.2871 0.1476 0.4787 0.2789 97. (0.00028) RY*( 7) N 3 s( 2.35%)p 0.64( 1.51%)d40.94( 96.14%) 0.0000 -0.0027 0.1462 -0.0459 -0.0204 0.0335 0.0080 -0.1138 -0.0038 0.0231 0.0880 -0.8526 -0.0947 0.4510 -0.1202 98. (0.00017) RY*( 8) N 3 s( 2.82%)p10.20( 28.77%)d24.25( 68.41%) 0.0000 -0.0154 0.1669 -0.0107 -0.0032 -0.3480 -0.0194 0.2232 -0.0140 0.3409 -0.1304 -0.3222 0.5141 -0.5151 -0.1835 99. (0.00004) RY*( 9) N 3 s( 1.82%)p 6.95( 12.63%)d47.10( 85.55%) 100. (0.00001) RY*(10) N 3 s( 98.33%)p 0.00( 0.23%)d 0.01( 1.45%) 101. (0.00687) RY*( 1) N 4 s( 2.85%)p29.05( 82.75%)d 5.06( 14.41%) -0.0000 -0.0076 0.1681 -0.0128 0.0220 -0.8373 -0.0558 -0.0626 -0.0130 -0.3445 0.3199 0.1482 0.0949 -0.0003 0.1037 102. (0.00292) RY*( 2) N 4 s( 0.61%)p99.99( 86.08%)d21.66( 13.30%) 0.0000 -0.0124 0.0738 -0.0233 0.0467 -0.1853 -0.0343 0.9021 0.0158 0.0951 -0.2107 0.0591 -0.2536 -0.1439 0.0116 103. (0.00260) RY*( 3) N 4 s( 3.34%)p26.08( 87.13%)d 2.85( 9.53%) 0.0000 -0.0039 0.1810 0.0248 -0.0093 -0.3402 0.0090 -0.2421 -0.0052 0.8347 -0.0241 0.0077 -0.1422 -0.1730 -0.2109 104. (0.00105) RY*( 4) N 4 s( 1.65%)p 6.54( 10.78%)d53.13( 87.57%) -0.0000 0.0077 0.1138 0.0589 -0.0253 0.1482 -0.0040 -0.2313 0.0083 -0.1777 -0.1139 0.6559 -0.4743 -0.4334 0.1405 105. (0.00053) RY*( 5) N 4 s( 86.52%)p 0.07( 5.66%)d 0.09( 7.82%) -0.0000 0.0249 0.9298 0.0097 -0.0373 0.2296 -0.0240 0.0367 -0.0222 -0.0028 0.0730 -0.0744 0.0569 0.1737 0.1843 106. (0.00029) RY*( 6) N 4 s( 1.48%)p 2.19( 3.24%)d64.35( 95.27%) -0.0000 -0.0029 0.1102 0.0514 -0.0386 -0.0742 0.0150 -0.0785 0.0048 -0.1380 -0.4066 -0.3391 0.4055 -0.7049 0.1054 107. (0.00004) RY*( 7) N 4 s( 11.62%)p 0.94( 10.91%)d 6.66( 77.46%) 108. (0.00003) RY*( 8) N 4 s( 1.05%)p 7.52( 7.93%)d86.39( 91.02%) 109. (0.00000) RY*( 9) N 4 s( 76.50%)p 0.02( 1.73%)d 0.28( 21.76%) 110. (0.00001) RY*(10) N 4 s( 14.13%)p 0.32( 4.54%)d 5.76( 81.33%) 111. (0.00639) RY*( 1) N 5 s( 0.64%)p99.99( 81.33%)d28.05( 18.03%) -0.0000 -0.0067 0.0579 -0.0550 -0.0317 0.7876 -0.0237 -0.4008 -0.0263 0.1730 -0.3542 -0.1413 -0.0442 -0.1132 -0.1419 112. (0.00250) RY*( 2) N 5 s( 1.74%)p52.26( 90.68%)d 4.37( 7.59%) -0.0000 -0.0133 0.1308 -0.0083 -0.0642 0.2309 0.0058 0.7343 -0.0311 0.5561 -0.0892 0.1029 -0.1157 0.2047 -0.0452 113. (0.00144) RY*( 3) N 5 s( 0.56%)p 6.11( 3.42%)d99.99( 96.02%) -0.0000 -0.0000 0.0748 0.0034 0.0129 0.0817 0.0077 0.0725 -0.0214 -0.1470 -0.3825 0.4345 0.0369 -0.1954 0.7652 114. (0.00070) RY*( 4) N 5 s( 1.86%)p41.41( 76.83%)d11.49( 21.31%) -0.0000 -0.0023 0.1342 0.0233 0.0276 -0.2782 0.0017 -0.4368 -0.0241 0.7063 0.1999 0.2649 -0.1833 -0.2486 0.0873 115. (0.00048) RY*( 5) N 5 s( 4.50%)p 4.50( 20.23%)d16.73( 75.27%) 0.0000 -0.0116 0.1774 0.1156 0.0296 0.4429 -0.0411 -0.0037 0.0069 -0.0592 0.7817 0.0458 0.2100 0.0790 0.2987 116. (0.00010) RY*( 6) N 5 s( 86.15%)p 0.05( 4.45%)d 0.11( 9.41%) 117. (0.00005) RY*( 7) N 5 s( 8.25%)p 0.16( 1.29%)d10.96( 90.46%) 118. (0.00000) RY*( 8) N 5 s( 87.75%)p 0.01( 0.64%)d 0.13( 11.61%) 119. (0.00001) RY*( 9) N 5 s( 6.21%)p 1.66( 10.29%)d13.43( 83.49%) 120. (0.00001) RY*(10) N 5 s( 2.39%)p 5.08( 12.15%)d35.76( 85.46%) 121. (0.00827) RY*( 1) C 6 s( 12.24%)p 6.36( 77.88%)d 0.81( 9.88%) -0.0000 0.0268 0.3488 -0.0071 -0.0212 -0.3192 0.0506 -0.6547 0.0126 -0.4950 -0.1146 -0.1865 0.0252 -0.2220 -0.0303 122. (0.00447) RY*( 2) C 6 s( 4.90%)p18.84( 92.25%)d 0.58( 2.86%) 0.0000 -0.0231 0.1888 0.1131 -0.0163 -0.7613 -0.0383 0.5816 -0.0247 -0.0484 -0.0697 -0.1050 -0.0264 -0.1093 -0.0047 123. (0.00151) RY*( 3) C 6 s( 0.09%)p99.99( 69.49%)d99.99( 30.43%) -0.0000 0.0020 0.0292 -0.0013 -0.0048 -0.3000 -0.0030 -0.3477 0.0113 0.6956 -0.2437 -0.0560 0.2824 0.1041 0.3888 124. (0.00093) RY*( 4) C 6 s( 67.62%)p 0.32( 21.42%)d 0.16( 10.96%) -0.0000 0.0046 0.8193 0.0706 0.0286 0.3431 0.0157 0.1338 0.0219 0.2776 -0.1634 -0.1071 -0.2400 -0.0584 -0.1017 125. (0.00068) RY*( 5) C 6 s( 0.70%)p35.37( 24.75%)d99.99( 74.55%) -0.0000 -0.0005 0.0815 0.0187 0.0010 0.2225 0.0020 0.2325 0.0077 -0.3793 -0.3769 -0.3209 0.4485 0.4391 0.3262 126. (0.00015) RY*( 6) C 6 s( 16.22%)p 0.18( 2.95%)d 4.98( 80.83%) -0.0000 0.0016 0.3769 -0.1418 0.0160 -0.1164 -0.0011 -0.0242 0.0042 -0.1230 0.5659 0.4695 0.0965 0.3880 0.3283 127. (0.00009) RY*( 7) C 6 s( 52.55%)p 0.06( 3.05%)d 0.84( 44.40%) 128. (0.00005) RY*( 8) C 6 s( 14.35%)p 0.22( 3.09%)d 5.75( 82.57%) 129. (0.00002) RY*( 9) C 6 s( 25.72%)p 0.06( 1.60%)d 2.83( 72.68%) 130. (0.00002) RY*(10) C 6 s( 5.66%)p 0.66( 3.71%)d16.02( 90.64%) 131. (0.00069) RY*( 1) H 7 s(100.00%) -0.0020 1.0000 132. (0.00688) RY*( 1) C 8 s( 0.02%)p99.99( 95.74%)d99.99( 4.24%) -0.0000 0.0111 0.0090 -0.0051 -0.0368 -0.0035 -0.0047 -0.2677 -0.0250 -0.9400 0.0913 0.0792 0.1270 0.0335 -0.1028 133. (0.00380) RY*( 2) C 8 s( 5.93%)p14.49( 85.91%)d 1.38( 8.16%) -0.0000 0.0164 0.2425 0.0141 -0.0170 0.3998 0.0027 -0.8052 0.0152 0.2244 0.2414 -0.0546 -0.0949 -0.0482 0.0951 134. (0.00153) RY*( 3) C 8 s( 30.48%)p 1.12( 34.23%)d 1.16( 35.29%) -0.0000 -0.0001 0.5509 -0.0358 -0.0225 0.3508 -0.0090 0.4329 0.0227 -0.1752 0.2145 -0.4261 -0.0119 -0.1793 0.3051 135. (0.00084) RY*( 4) C 8 s( 16.63%)p 3.13( 52.12%)d 1.88( 31.25%) -0.0000 -0.0000 0.4078 0.0077 0.0040 -0.7183 -0.0192 -0.0544 -0.0072 0.0422 0.4753 0.1450 -0.2513 -0.0417 0.0261 136. (0.00043) RY*( 5) C 8 s( 2.82%)p 4.27( 12.04%)d30.17( 85.14%) -0.0000 0.0025 0.1633 0.0392 -0.0419 0.2861 0.0049 0.1841 0.0091 0.0531 0.1435 0.6737 0.1294 -0.5136 -0.3105 137. (0.00038) RY*( 6) C 8 s( 16.98%)p 0.39( 6.56%)d 4.50( 76.46%) -0.0000 0.0004 0.4107 0.0341 -0.0001 0.2229 -0.0061 0.1252 0.0074 -0.0093 -0.1613 0.2922 -0.2793 0.7176 -0.2453 138. (0.00013) RY*( 7) C 8 s( 25.08%)p 0.32( 8.03%)d 2.67( 66.89%) 0.0000 0.0045 0.4503 0.2192 0.0018 -0.2224 0.0031 -0.1424 -0.0130 0.1017 -0.3678 -0.2646 0.5436 -0.0740 -0.4034 139. (0.00006) RY*( 8) C 8 s( 9.43%)p 0.34( 3.19%)d 9.27( 87.38%) 140. (0.00001) RY*( 9) C 8 s( 87.95%)p 0.01( 0.69%)d 0.13( 11.36%) 141. (0.00001) RY*(10) C 8 s( 4.59%)p 0.41( 1.90%)d20.37( 93.51%) 142. (0.00548) RY*( 1) C 9 s( 2.23%)p40.81( 91.19%)d 2.94( 6.57%) -0.0000 0.0037 0.1493 0.0068 -0.0092 -0.4868 0.0219 0.7612 -0.0094 0.3081 0.0975 -0.0481 0.1032 0.1248 0.1664 143. (0.00480) RY*( 2) C 9 s( 1.60%)p59.21( 94.62%)d 2.37( 3.78%) -0.0000 -0.0038 0.1263 -0.0024 -0.0049 0.0358 0.0046 0.3438 0.0221 -0.9089 0.0656 0.0283 -0.1300 0.0486 0.1160 144. (0.00251) RY*( 3) C 9 s( 8.25%)p10.67( 87.96%)d 0.46( 3.80%) 0.0000 -0.0078 0.2868 0.0121 0.0155 0.8317 -0.0019 0.3802 -0.0008 0.2073 0.1193 -0.0237 0.0863 -0.1242 0.0167 145. (0.00077) RY*( 4) C 9 s( 10.17%)p 0.06( 0.58%)d 8.77( 89.24%) 0.0000 0.0002 0.3188 0.0113 -0.0079 -0.0131 -0.0087 -0.0694 -0.0018 0.0265 -0.1404 -0.8153 -0.3641 0.2274 -0.1543 146. (0.00069) RY*( 5) C 9 s( 75.62%)p 0.12( 9.24%)d 0.20( 15.13%) 0.0000 0.0028 0.8691 0.0289 0.0123 -0.1650 -0.0089 -0.2547 0.0008 0.0086 -0.1562 0.3440 0.0858 -0.0108 0.0334 147. (0.00026) RY*( 6) C 9 s( 1.36%)p 4.10( 5.56%)d68.66( 93.08%) -0.0000 0.0029 0.1124 0.0303 0.0089 -0.1606 0.0045 -0.0981 0.0168 -0.1408 0.4251 -0.3777 0.5643 -0.5013 -0.1941 148. (0.00019) RY*( 7) C 9 s( 1.88%)p 1.39( 2.62%)d50.81( 95.50%) -0.0000 -0.0006 -0.0730 0.1160 -0.0106 0.1068 -0.0034 0.0268 0.0168 -0.1169 -0.4655 -0.1116 0.6932 0.4876 -0.0869 149. (0.00010) RY*( 8) C 9 s( 48.18%)p 0.06( 2.77%)d 1.02( 49.05%) 150. (0.00006) RY*( 9) C 9 s( 30.97%)p 0.18( 5.45%)d 2.05( 63.59%) 151. (0.00002) RY*(10) C 9 s( 19.77%)p 0.01( 0.12%)d 4.05( 80.11%) 152. (0.00536) RY*( 1) C 10 s( 0.01%)p99.99( 92.54%)d99.99( 7.45%) -0.0000 -0.0065 0.0010 0.0076 -0.0099 -0.3344 0.0176 0.5849 0.0295 0.6857 0.0063 0.1111 -0.2204 -0.0320 -0.1121 153. (0.00307) RY*( 2) C 10 s( 0.46%)p99.99( 97.04%)d 5.40( 2.49%) -0.0000 -0.0130 0.0618 0.0251 -0.0087 0.2307 0.0271 -0.6770 -0.0161 0.6766 0.0574 0.0313 -0.0813 0.0689 0.0965 154. (0.00073) RY*( 3) C 10 s( 0.02%)p99.99( 44.05%)d99.99( 55.93%) -0.0000 0.0004 0.0144 0.0002 -0.0055 -0.6071 -0.0019 -0.2597 -0.0020 -0.0670 -0.4103 0.5017 0.1729 0.3183 0.0894 155. (0.00054) RY*( 4) C 10 s( 4.08%)p11.32( 46.13%)d12.21( 49.79%) 0.0000 0.0006 0.1960 0.0486 -0.0069 0.6123 -0.0080 0.2903 -0.0016 0.0448 -0.4958 0.1924 -0.0099 0.4634 0.0161 156. (0.00038) RY*( 5) C 10 s( 94.45%)p 0.02( 2.20%)d 0.04( 3.36%) 0.0000 0.0048 0.9640 0.1229 0.0123 -0.1345 -0.0157 0.0035 -0.0111 -0.0577 0.1523 -0.0438 -0.0044 -0.0609 0.0687 157. (0.00011) RY*( 6) C 10 s( 2.18%)p 0.94( 2.06%)d43.84( 95.76%) -0.0000 -0.0006 0.0757 0.1269 -0.0057 0.0195 0.0192 -0.0940 -0.0162 0.1035 -0.2736 -0.0923 0.4316 -0.2397 -0.7940 158. (0.00006) RY*( 7) C 10 s( 58.95%)p 0.03( 1.52%)d 0.67( 39.52%) 159. (0.00002) RY*( 8) C 10 s( 18.53%)p 0.34( 6.31%)d 4.06( 75.15%) 160. (0.00002) RY*( 9) C 10 s( 17.76%)p 0.04( 0.70%)d 4.59( 81.53%) 161. (0.00002) RY*(10) C 10 s( 3.57%)p 2.13( 7.60%)d24.91( 88.83%) 162. (0.00524) RY*( 1) C 11 s( 0.34%)p99.99( 91.58%)d23.53( 8.08%) -0.0000 -0.0109 0.0518 0.0252 0.0044 0.0520 -0.0187 -0.3709 0.0346 0.8797 -0.0492 -0.0582 0.2088 -0.0179 -0.1762 163. (0.00344) RY*( 2) C 11 s( 0.25%)p99.99( 98.70%)d 4.23( 1.05%) -0.0000 -0.0006 0.0496 0.0048 -0.0175 0.3727 0.0377 -0.8362 0.0200 -0.3830 -0.0215 0.0303 -0.0423 -0.0356 -0.0778 164. (0.00068) RY*( 3) C 11 s( 0.00%)p 1.00( 6.65%)d14.04( 93.35%) -0.0000 -0.0001 -0.0002 0.0058 -0.0088 0.2363 -0.0038 0.0985 -0.0010 0.0293 0.6190 0.2750 0.2043 -0.6558 0.0545 165. (0.00050) RY*( 4) C 11 s( 0.33%)p99.99( 82.62%)d50.98( 17.04%) 0.0000 0.0005 0.0577 0.0041 -0.0025 -0.8424 -0.0007 -0.3296 -0.0016 -0.0896 0.0523 0.3578 0.1530 -0.1037 0.0739 166. (0.00037) RY*( 5) C 11 s( 98.42%)p 0.01( 0.60%)d 0.01( 0.99%) 0.0000 0.0032 0.9864 0.1057 -0.0007 0.0285 0.0093 0.0679 -0.0215 -0.0043 0.0197 -0.0190 -0.0587 0.0193 0.0727 167. (0.00014) RY*( 6) C 11 s( 0.08%)p13.44( 1.10%)d99.99( 98.82%) 0.0000 0.0007 0.0283 -0.0040 0.0103 -0.0406 -0.0222 0.0852 -0.0119 0.0365 -0.2133 0.3072 -0.5552 -0.3013 -0.6703 168. (0.00005) RY*( 7) C 11 s( 51.67%)p 0.01( 0.28%)d 0.93( 48.05%) 169. (0.00002) RY*( 8) C 11 s( 7.12%)p 1.13( 8.05%)d11.92( 84.83%) 170. (0.00001) RY*( 9) C 11 s( 41.06%)p 0.01( 0.22%)d 1.43( 58.73%) 171. (0.00000) RY*(10) C 11 s( 0.74%)p13.98( 10.38%)d99.99( 88.88%) 172. (0.00512) RY*( 1) C 12 s( 0.64%)p99.99( 90.84%)d13.40( 8.53%) 0.0000 -0.0104 0.0735 0.0293 0.0138 0.3431 -0.0354 -0.8850 0.0034 0.0775 0.1271 -0.0359 0.0372 0.1388 0.2172 173. (0.00313) RY*( 2) C 12 s( 0.00%)p 1.00( 98.91%)d 0.01( 1.09%) 0.0000 -0.0000 0.0020 0.0003 0.0057 -0.1156 -0.0021 0.0423 -0.0453 0.9858 0.0148 0.0352 -0.0957 -0.0004 0.0160 174. (0.00065) RY*( 3) C 12 s( 0.01%)p 1.00( 7.28%)d12.74( 92.72%) -0.0000 0.0000 0.0080 0.0028 -0.0085 0.2489 -0.0031 0.1009 -0.0008 0.0235 0.0679 -0.8766 -0.3524 0.0660 -0.1599 175. (0.00055) RY*( 4) C 12 s( 0.00%)p 1.00( 82.95%)d 0.21( 17.04%) -0.0000 -0.0003 -0.0046 0.0046 0.0036 0.8434 0.0014 0.3335 0.0010 0.0832 0.2171 0.2265 0.1103 -0.2408 0.0430 176. (0.00031) RY*( 5) C 12 s( 98.30%)p 0.00( 0.23%)d 0.01( 1.47%) -0.0000 0.0035 0.9860 0.1035 -0.0082 -0.0146 0.0222 0.0389 -0.0019 -0.0050 -0.0382 0.0249 -0.0093 -0.0493 -0.1003 177. (0.00014) RY*( 6) C 12 s( 0.00%)p 1.00( 1.15%)d86.12( 98.85%) -0.0000 -0.0000 0.0021 -0.0019 -0.0031 0.0017 0.0014 -0.0077 0.0270 -0.1033 0.1201 0.3468 -0.9126 0.0020 0.1446 178. (0.00005) RY*( 7) C 12 s( 50.40%)p 0.00( 0.15%)d 0.98( 49.46%) 179. (0.00001) RY*( 8) C 12 s( 4.47%)p 1.70( 7.62%)d19.65( 87.91%) 180. (0.00001) RY*( 9) C 12 s( 5.24%)p 1.45( 7.60%)d16.65( 87.17%) 181. (0.00001) RY*(10) C 12 s( 40.96%)p 0.08( 3.45%)d 1.36( 55.60%) 182. (0.00530) RY*( 1) C 13 s( 0.38%)p99.99( 91.72%)d20.62( 7.90%) 0.0000 -0.0110 0.0547 0.0268 0.0122 0.2540 -0.0218 -0.4301 -0.0305 -0.8162 0.0152 0.1122 -0.2346 -0.0216 -0.1033 183. (0.00342) RY*( 2) C 13 s( 0.18%)p99.99( 98.70%)d 6.22( 1.12%) 0.0000 -0.0012 0.0421 0.0044 -0.0116 0.2532 0.0355 -0.8092 -0.0264 0.5158 -0.0387 0.0060 0.0167 -0.0278 -0.0926 184. (0.00067) RY*( 3) C 13 s( 0.02%)p99.99( 15.82%)d99.99( 84.16%) -0.0000 0.0002 0.0139 -0.0050 -0.0098 -0.3701 -0.0040 -0.1378 -0.0004 -0.0463 -0.6041 0.4341 0.0999 0.5211 0.0820 185. (0.00053) RY*( 4) C 13 s( 0.33%)p99.99( 73.74%)d78.67( 25.94%) -0.0000 0.0004 0.0574 0.0016 0.0028 -0.7981 0.0017 -0.3050 0.0014 -0.0856 0.1421 -0.4497 -0.1650 -0.0756 -0.0633 186. (0.00036) RY*( 5) C 13 s( 98.46%)p 0.01( 0.60%)d 0.01( 0.95%) -0.0000 0.0033 0.9861 0.1103 -0.0060 0.0316 0.0118 0.0642 0.0191 0.0171 0.0127 -0.0069 0.0588 0.0131 0.0750 187. (0.00013) RY*( 6) C 13 s( 0.28%)p 4.15( 1.17%)d99.99( 98.54%) -0.0000 0.0011 0.0498 -0.0187 0.0070 -0.0347 -0.0209 0.0875 0.0158 -0.0463 -0.3428 -0.0420 0.3196 -0.3018 -0.8203 188. (0.00005) RY*( 7) C 13 s( 52.65%)p 0.00( 0.16%)d 0.90( 47.19%) 189. (0.00002) RY*( 8) C 13 s( 2.34%)p 3.43( 8.03%)d38.26( 89.63%) 190. (0.00001) RY*( 9) C 13 s( 45.31%)p 0.00( 0.07%)d 1.21( 54.62%) 191. (0.00000) RY*(10) C 13 s( 0.06%)p99.99( 10.16%)d99.99( 89.78%) 192. (0.00530) RY*( 1) C 14 s( 0.20%)p99.99( 91.92%)d38.75( 7.87%) 0.0000 -0.0072 0.0410 0.0174 -0.0034 -0.1435 0.0158 0.4494 -0.0305 -0.8340 -0.0557 -0.0590 0.2023 -0.0166 -0.1760 193. (0.00281) RY*( 2) C 14 s( 0.06%)p99.99( 97.96%)d32.63( 1.98%) -0.0000 -0.0130 0.0199 0.0063 -0.0120 0.3908 0.0297 -0.7712 0.0160 -0.4805 0.0475 -0.0408 0.0801 0.0536 0.0810 194. (0.00087) RY*( 3) C 14 s( 3.45%)p23.52( 81.08%)d 4.49( 15.47%) -0.0000 -0.0028 0.1788 0.0501 -0.0007 0.8157 -0.0068 0.3733 0.0011 0.0774 0.1482 0.2460 0.1630 -0.2087 0.0454 195. (0.00067) RY*( 4) C 14 s( 6.12%)p 1.51( 9.22%)d13.84( 84.67%) -0.0000 -0.0003 0.2446 0.0362 0.0118 0.2755 -0.0007 0.1228 0.0052 0.0320 -0.5769 -0.2660 -0.2123 0.6299 -0.0349 196. (0.00038) RY*( 5) C 14 s( 88.32%)p 0.06( 5.44%)d 0.07( 6.24%) -0.0000 0.0041 0.9351 0.0940 0.0084 -0.2177 -0.0120 -0.0805 0.0168 0.0077 0.1816 -0.0628 -0.0430 -0.1283 0.0845 197. (0.00012) RY*( 6) C 14 s( 0.53%)p 3.67( 1.96%)d99.99( 97.51%) -0.0000 -0.0020 0.0444 0.0580 -0.0099 0.0511 0.0212 -0.0936 0.0126 -0.0867 -0.1821 0.3474 -0.6195 -0.2822 -0.5982 198. (0.00006) RY*( 7) C 14 s( 59.97%)p 0.01( 0.59%)d 0.66( 39.44%) 199. (0.00003) RY*( 8) C 14 s( 1.00%)p 3.24( 3.25%)d95.44( 95.75%) 200. (0.00002) RY*( 9) C 14 s( 3.01%)p 2.64( 7.94%)d29.56( 89.05%) 201. (0.00001) RY*(10) C 14 s( 37.35%)p 0.02( 0.79%)d 1.66( 61.86%) 202. (0.00119) RY*( 1) H 15 s(100.00%) -0.0025 1.0000 203. (0.00096) RY*( 1) H 16 s(100.00%) -0.0018 1.0000 204. (0.00094) RY*( 1) H 17 s(100.00%) -0.0018 1.0000 205. (0.00096) RY*( 1) H 18 s(100.00%) -0.0018 1.0000 206. (0.00128) RY*( 1) H 19 s(100.00%) -0.0026 1.0000 207. (0.00199) RY*( 1) H 20 s(100.00%) -0.0042 1.0000 208. (0.00180) RY*( 1) H 21 s(100.00%) -0.0047 1.0000 209. (0.00312) RY*( 1) O 22 s( 12.24%)p 6.70( 82.02%)d 0.47( 5.75%) -0.0000 0.0086 0.3481 -0.0343 0.0072 0.2637 0.0011 -0.4948 0.0033 0.7112 -0.0730 0.0919 -0.0572 -0.1213 0.1603 210. (0.00214) RY*( 2) O 22 s( 5.31%)p16.88( 89.55%)d 0.97( 5.15%) -0.0000 0.0076 0.2276 -0.0348 0.0034 -0.1516 -0.0025 0.8104 0.0028 0.4645 -0.0289 0.0506 0.1499 -0.1116 0.1147 211. (0.00059) RY*( 3) O 22 s( 8.47%)p 9.04( 76.52%)d 1.77( 15.01%) -0.0000 0.0020 0.2798 0.0797 0.0008 -0.8398 -0.0030 -0.2448 0.0035 -0.0032 -0.0813 0.3461 0.0735 0.0402 -0.1293 212. (0.00027) RY*( 4) O 22 s( 46.59%)p 0.25( 11.73%)d 0.89( 41.68%) -0.0000 -0.0033 0.6522 0.2012 -0.0027 0.1274 -0.0024 0.0353 -0.0003 -0.3160 0.5969 -0.0482 -0.0832 -0.2246 0.0281 213. (0.00022) RY*( 5) O 22 s( 28.57%)p 0.23( 6.44%)d 2.28( 64.99%) 0.0000 -0.0014 0.4929 0.2067 0.0067 0.1094 -0.0014 0.0430 -0.0018 -0.2248 -0.6482 -0.3211 0.0453 0.3418 0.0878 214. (0.00009) RY*( 6) O 22 s( 49.27%)p 0.23( 11.55%)d 0.80( 39.18%) 215. (0.00005) RY*( 7) O 22 s( 44.25%)p 0.23( 10.14%)d 1.03( 45.61%) 216. (0.00002) RY*( 8) O 22 s( 0.01%)p 1.00( 3.39%)d28.54( 96.61%) 217. (0.00002) RY*( 9) O 22 s( 0.03%)p99.99( 5.30%)d99.99( 94.67%) 218. (0.00002) RY*(10) O 22 s( 5.30%)p 0.68( 3.61%)d17.19( 91.09%) 219. (0.00726) RY*( 1) C 23 s( 0.69%)p99.99( 98.17%)d 1.67( 1.15%) -0.0000 -0.0350 -0.0433 0.0614 0.0002 -0.0545 -0.0062 0.1519 0.0309 -0.9770 -0.0347 0.0956 0.0331 -0.0032 -0.0045 220. (0.00492) RY*( 2) C 23 s( 0.07%)p99.99( 87.30%)d99.99( 12.63%) -0.0000 -0.0154 0.0034 0.0201 0.0221 0.9193 0.0128 0.1650 -0.0026 0.0079 0.0069 0.3146 0.0231 0.0274 -0.1612 221. (0.00218) RY*( 3) C 23 s( 0.40%)p 9.00( 3.57%)d99.99( 96.04%) 0.0000 -0.0022 0.0601 0.0187 -0.0056 -0.0108 0.0179 -0.1784 0.0014 -0.0581 0.6427 0.1491 -0.6638 -0.2828 -0.0677 222. (0.00156) RY*( 4) C 23 s( 56.51%)p 0.07( 3.76%)d 0.70( 39.74%) -0.0000 0.0041 0.7488 -0.0654 0.0121 0.0499 -0.0032 -0.1801 -0.0282 -0.0409 -0.2423 0.2100 0.0066 -0.2910 0.4581 223. (0.00097) RY*( 5) C 23 s( 0.75%)p99.99( 79.82%)d25.83( 19.43%) -0.0000 -0.0064 0.0620 0.0603 -0.0018 0.0909 -0.0157 -0.8785 0.0048 -0.1336 -0.0559 0.0046 0.1079 0.2905 -0.3084 224. (0.00077) RY*( 6) C 23 s( 0.78%)p 0.15( 0.12%)d99.99( 99.11%) 0.0000 0.0010 0.0852 0.0229 0.0014 -0.0304 -0.0091 -0.0093 -0.0042 0.0068 0.6969 0.1269 0.6656 0.0639 0.2054 225. (0.00035) RY*( 7) C 23 s( 18.90%)p 0.99( 18.66%)d 3.30( 62.43%) 0.0000 0.0182 0.4245 0.0923 0.0232 -0.3202 0.0051 0.2735 -0.0055 0.0935 -0.0152 0.4334 0.0468 0.1542 -0.6405 226. (0.00021) RY*( 8) C 23 s( 24.86%)p 0.30( 7.44%)d 2.72( 67.70%) -0.0000 -0.0153 0.4892 0.0953 -0.0171 0.1877 -0.0026 0.1798 0.0170 -0.0794 0.1805 -0.7475 -0.0770 0.2391 -0.1502 227. (0.00010) RY*( 9) C 23 s( 80.08%)p 0.01( 0.47%)d 0.24( 19.45%) 0.0000 0.0107 -0.0515 0.8933 0.0053 0.0134 0.0003 -0.0421 -0.0096 0.0509 -0.0694 -0.0791 0.1214 -0.4059 -0.0628 228. (0.00002) RY*(10) C 23 s( 17.17%)p 0.05( 0.82%)d 4.78( 82.01%) 229. (0.00426) RY*( 1) C 24 s( 0.55%)p99.99( 91.24%)d14.82( 8.21%) -0.0000 -0.0089 0.0636 0.0377 0.0287 0.8565 -0.0009 -0.0232 0.0132 0.4211 0.0156 -0.1618 -0.0301 -0.1776 0.1524 230. (0.00290) RY*( 2) C 24 s( 0.03%)p99.99( 98.60%)d54.74( 1.38%) 0.0000 0.0127 0.0062 0.0073 -0.0064 0.4331 -0.0052 0.2347 0.0331 -0.8615 0.0268 -0.0831 0.0064 0.0375 -0.0687 231. (0.00078) RY*( 3) C 24 s( 1.98%)p45.01( 89.12%)d 4.50( 8.90%) 0.0000 0.0001 0.1390 0.0221 -0.0033 0.0535 -0.0015 -0.9180 0.0025 -0.2136 0.2636 -0.0014 -0.1071 -0.0747 -0.0499 232. (0.00066) RY*( 4) C 24 s( 0.08%)p53.66( 4.37%)d99.99( 95.55%) 0.0000 -0.0000 0.0284 -0.0030 -0.0003 -0.0152 -0.0109 0.2021 -0.0032 0.0498 0.2783 0.1518 -0.8611 -0.1831 -0.2828 233. (0.00041) RY*( 5) C 24 s( 96.21%)p 0.02( 1.64%)d 0.02( 2.15%) 0.0000 0.0038 0.9703 0.1438 -0.0226 -0.0531 -0.0023 0.1141 -0.0017 -0.0014 -0.0925 0.1036 0.0355 0.0144 0.0273 234. (0.00012) RY*( 6) C 24 s( 2.18%)p 0.78( 1.71%)d44.03( 96.11%) -0.0000 0.0042 0.0741 0.1277 0.0093 -0.0680 0.0034 0.0344 -0.0196 0.1040 0.1125 -0.7233 0.1208 0.0691 -0.6371 235. (0.00005) RY*( 7) C 24 s( 61.22%)p 0.05( 3.06%)d 0.58( 35.72%) 236. (0.00005) RY*( 8) C 24 s( 0.60%)p 7.72( 4.64%)d99.99( 94.76%) 237. (0.00005) RY*( 9) C 24 s( 15.22%)p 0.37( 5.56%)d 5.21( 79.22%) 238. (0.00001) RY*(10) C 24 s( 21.95%)p 0.01( 0.22%)d 3.54( 77.82%) 239. (0.00524) RY*( 1) C 25 s( 0.42%)p99.99( 91.95%)d17.94( 7.63%) 0.0000 -0.0100 0.0566 0.0308 0.0025 0.2084 -0.0066 -0.1517 0.0382 0.9228 0.0285 -0.0743 0.0561 0.0968 -0.2396 240. (0.00349) RY*( 2) C 25 s( 0.71%)p99.99( 98.19%)d 1.55( 1.10%) -0.0000 0.0001 0.0841 0.0042 0.0448 -0.9673 0.0036 -0.0935 -0.0063 0.1881 0.0181 -0.1024 0.0017 -0.0122 -0.0085 241. (0.00075) RY*( 3) C 25 s( 0.23%)p 3.91( 0.91%)d99.99( 98.86%) -0.0000 0.0000 0.0477 0.0072 -0.0006 -0.0040 0.0115 0.0940 0.0008 0.0115 0.9580 0.1979 -0.1230 -0.1238 -0.0329 242. (0.00053) RY*( 4) C 25 s( 0.33%)p99.99( 88.52%)d33.34( 11.15%) -0.0000 0.0000 0.0578 0.0009 0.0009 -0.0568 0.0002 0.9247 -0.0020 0.1640 -0.1446 0.0235 -0.2827 -0.0343 -0.0943 243. (0.00041) RY*( 5) C 25 s( 97.98%)p 0.01( 1.19%)d 0.01( 0.83%) 0.0000 0.0037 0.9848 0.0995 -0.0048 0.0720 0.0044 -0.0434 -0.0229 -0.0651 -0.0495 0.0398 0.0161 -0.0079 0.0630 244. (0.00014) RY*( 6) C 25 s( 0.09%)p13.44( 1.19%)d99.99( 98.72%) 0.0000 0.0014 0.0280 -0.0099 -0.0265 0.0961 -0.0024 0.0381 0.0034 -0.0216 0.1546 -0.9348 -0.0917 -0.2209 0.1795 245. (0.00006) RY*( 7) C 25 s( 57.18%)p 0.00( 0.23%)d 0.74( 42.59%) 246. (0.00001) RY*( 8) C 25 s( 42.52%)p 0.03( 1.16%)d 1.32( 56.33%) 247. (0.00002) RY*( 9) C 25 s( 0.39%)p16.95( 6.68%)d99.99( 92.93%) 248. (0.00000) RY*(10) C 25 s( 0.15%)p67.90( 10.17%)d99.99( 89.68%) 249. (0.00499) RY*( 1) C 26 s( 0.62%)p99.99( 90.62%)d14.08( 8.76%) -0.0000 -0.0099 0.0729 0.0285 -0.0293 -0.7527 -0.0054 -0.1322 0.0223 0.5663 -0.0610 0.2760 0.0161 -0.0772 0.0385 250. (0.00315) RY*( 2) C 26 s( 0.00%)p 1.00( 98.95%)d 0.01( 1.05%) 0.0000 0.0000 -0.0009 0.0016 0.0287 -0.6066 -0.0056 0.1336 0.0368 -0.7756 -0.0000 0.0261 0.0165 0.0507 -0.0834 251. (0.00074) RY*( 3) C 26 s( 0.01%)p99.99( 87.96%)d99.99( 12.03%) 0.0000 0.0002 0.0118 0.0017 0.0006 0.0279 -0.0012 -0.9197 0.0003 -0.1816 -0.3387 -0.0646 0.0163 0.0298 0.0136 252. (0.00062) RY*( 4) C 26 s( 0.02%)p99.99( 3.44%)d99.99( 96.54%) -0.0000 -0.0001 0.0128 0.0056 -0.0004 -0.0035 0.0098 0.1813 0.0014 0.0381 -0.5541 -0.0723 -0.7562 -0.0950 -0.2689 253. (0.00026) RY*( 5) C 26 s( 98.40%)p 0.00( 0.23%)d 0.01( 1.37%) 0.0000 0.0031 0.9902 0.0585 0.0190 0.0310 0.0040 0.0127 -0.0142 -0.0242 0.0381 -0.1081 0.0018 0.0223 -0.0094 254. (0.00013) RY*( 6) C 26 s( 0.02%)p66.97( 1.10%)d99.99( 98.88%) 0.0000 -0.0001 -0.0087 0.0094 0.0165 -0.0643 -0.0036 0.0195 0.0215 -0.0758 0.0079 -0.2461 -0.2035 -0.4960 0.8005 255. (0.00005) RY*( 7) C 26 s( 44.48%)p 0.00( 0.12%)d 1.25( 55.40%) 256. (0.00001) RY*( 8) C 26 s( 54.69%)p 0.01( 0.56%)d 0.82( 44.75%) 257. (0.00002) RY*( 9) C 26 s( 0.91%)p 9.55( 8.67%)d99.60( 90.42%) 258. (0.00000) RY*(10) C 26 s( 0.86%)p 9.87( 8.52%)d99.99( 90.62%) 259. (0.00506) RY*( 1) C 27 s( 0.33%)p99.99( 91.72%)d24.01( 7.95%) -0.0000 -0.0103 0.0501 0.0264 -0.0367 -0.8666 0.0018 0.0451 -0.0125 -0.4033 0.0280 -0.1980 -0.0256 -0.1398 0.1390 260. (0.00338) RY*( 2) C 27 s( 0.22%)p99.99( 98.70%)d 4.83( 1.07%) -0.0000 -0.0004 0.0472 -0.0001 0.0169 -0.4076 0.0080 -0.1997 -0.0415 0.8826 0.0198 -0.0878 0.0043 0.0104 -0.0501 261. (0.00076) RY*( 3) C 27 s( 0.14%)p 1.23( 0.17%)d99.99( 99.70%) -0.0000 -0.0000 0.0368 0.0011 0.0011 0.0003 -0.0117 -0.0347 -0.0017 -0.0177 0.3649 0.1142 -0.8464 -0.1928 -0.3118 262. (0.00048) RY*( 4) C 27 s( 0.22%)p99.99( 88.56%)d50.84( 11.22%) 0.0000 0.0003 0.0459 0.0101 0.0006 0.0451 -0.0007 -0.9202 0.0012 -0.1916 -0.3137 -0.0684 -0.0860 0.0023 -0.0414 263. (0.00035) RY*( 5) C 27 s( 98.18%)p 0.01( 0.55%)d 0.01( 1.28%) 0.0000 0.0029 0.9821 0.1314 0.0196 0.0407 -0.0013 0.0531 0.0113 -0.0217 -0.0034 0.0412 0.0507 0.0710 -0.0587 264. (0.00014) RY*( 6) C 27 s( 0.55%)p 1.75( 0.97%)d99.99( 98.48%) 0.0000 0.0004 -0.0516 0.0534 -0.0115 0.0383 -0.0051 0.0294 0.0237 -0.0813 0.1575 -0.6668 0.1307 0.3309 -0.6236 265. (0.00006) RY*( 7) C 27 s( 60.58%)p 0.01( 0.56%)d 0.64( 38.86%) 266. (0.00002) RY*( 8) C 27 s( 1.72%)p 3.00( 5.16%)d54.11( 93.12%) 267. (0.00002) RY*( 9) C 27 s( 37.27%)p 0.08( 2.88%)d 1.61( 59.85%) 268. (0.00000) RY*(10) C 27 s( 0.81%)p13.43( 10.91%)d99.99( 88.28%) 269. (0.00513) RY*( 1) C 28 s( 1.20%)p76.72( 92.32%)d 5.39( 6.48%) 0.0000 -0.0087 0.1006 0.0428 -0.0140 0.0685 0.0051 0.1979 -0.0305 -0.9371 0.0175 -0.0550 0.0594 0.0747 -0.2289 270. (0.00329) RY*( 2) C 28 s( 0.03%)p99.99( 98.13%)d69.37( 1.85%) -0.0000 -0.0077 0.0142 -0.0021 0.0362 -0.9884 0.0028 0.0023 -0.0114 -0.0544 -0.0209 0.1033 0.0319 0.0266 -0.0750 271. (0.00078) RY*( 3) C 28 s( 1.42%)p63.05( 89.37%)d 6.50( 9.21%) -0.0000 0.0017 0.1190 0.0034 0.0015 -0.0101 0.0028 0.9243 0.0046 0.1982 0.2563 0.0410 0.1309 0.0149 0.0858 272. (0.00063) RY*( 4) C 28 s( 0.21%)p23.88( 5.02%)d99.99( 94.77%) -0.0000 0.0003 0.0423 0.0176 -0.0001 0.0024 -0.0090 0.2168 -0.0011 0.0557 -0.9263 -0.1989 0.1772 0.1284 0.0465 273. (0.00050) RY*( 5) C 28 s( 96.80%)p 0.02( 2.40%)d 0.01( 0.80%) -0.0000 0.0038 0.9738 0.1404 0.0004 0.0081 -0.0069 -0.1401 0.0241 0.0609 0.0024 0.0434 -0.0498 0.0006 0.0599 274. (0.00012) RY*( 6) C 28 s( 0.11%)p17.42( 2.00%)d99.99( 97.89%) -0.0000 0.0017 0.0155 0.0300 0.0248 -0.1211 0.0024 0.0129 -0.0012 -0.0671 0.1088 -0.8218 -0.1126 -0.4389 0.2939 275. (0.00004) RY*( 7) C 28 s( 67.12%)p 0.00( 0.18%)d 0.49( 32.70%) 276. (0.00004) RY*( 8) C 28 s( 1.67%)p 2.33( 3.87%)d56.73( 94.46%) 277. (0.00004) RY*( 9) C 28 s( 4.59%)p 1.42( 6.53%)d19.36( 88.87%) 278. (0.00002) RY*(10) C 28 s( 26.86%)p 0.01( 0.34%)d 2.71( 72.80%) 279. (0.00144) RY*( 1) H 29 s(100.00%) -0.0025 1.0000 280. (0.00093) RY*( 1) H 30 s(100.00%) -0.0017 1.0000 281. (0.00093) RY*( 1) H 31 s(100.00%) -0.0017 1.0000 282. (0.00095) RY*( 1) H 32 s(100.00%) -0.0017 1.0000 283. (0.00112) RY*( 1) H 33 s(100.00%) -0.0018 1.0000 284. (0.00128) RY*( 1) H 34 s(100.00%) -0.0033 1.0000 285. (0.00197) RY*( 1) H 35 s(100.00%) -0.0057 1.0000 286. (0.03564) BD*( 1) C 1 - C 2 ( 51.40%) 0.7169* C 1 s( 29.07%)p 2.44( 70.87%)d 0.00( 0.06%) 0.0002 0.5391 -0.0086 0.0020 0.0037 0.0102 0.7362 0.0121 0.4080 0.0034 0.0014 -0.0009 0.0164 -0.0168 -0.0030 ( 48.60%) -0.6971* C 2 s( 35.32%)p 1.83( 64.65%)d 0.00( 0.03%) -0.0002 0.5943 0.0061 -0.0017 0.0002 0.0009 -0.7238 0.0151 -0.3497 0.0080 0.0003 0.0001 0.0108 -0.0108 -0.0041 287. (0.01796) BD*( 1) C 1 - O 22 ( 67.46%) 0.8214* C 1 s( 21.03%)p 3.74( 78.73%)d 0.01( 0.24%) -0.0001 0.4574 -0.0335 -0.0033 -0.8265 -0.0228 -0.1867 -0.0164 -0.2582 -0.0439 0.0170 0.0233 0.0053 0.0357 -0.0174 ( 32.54%) -0.5704* O 22 s( 29.61%)p 2.38( 70.33%)d 0.00( 0.07%) -0.0001 0.5441 -0.0036 0.0001 0.7547 0.0083 0.2088 0.0020 0.2996 -0.0157 0.0083 0.0189 0.0063 0.0133 0.0046 288. (0.01902) BD*( 1) C 1 - H 34 ( 37.52%) 0.6125* C 1 s( 24.17%)p 3.14( 75.76%)d 0.00( 0.07%) -0.0002 0.4916 0.0043 -0.0006 0.4882 -0.0238 0.0369 -0.0210 -0.7189 0.0056 0.0024 -0.0221 -0.0048 0.0056 0.0127 ( 62.48%) -0.7904* H 34 s(100.00%) 1.0000 0.0033 289. (0.02688) BD*( 1) C 1 - H 35 ( 37.78%) 0.6146* C 1 s( 25.76%)p 2.88( 74.18%)d 0.00( 0.07%) 0.0001 -0.5072 -0.0184 -0.0004 -0.2715 -0.0046 0.6480 0.0030 -0.4975 0.0245 0.0124 -0.0082 0.0186 0.0099 -0.0021 ( 62.22%) -0.7888* H 35 s(100.00%) -1.0000 -0.0057 290. (0.03964) BD*( 1) C 2 - N 3 ( 61.22%) 0.7824* C 2 s( 28.01%)p 2.57( 71.88%)d 0.00( 0.11%) -0.0002 0.5290 -0.0167 -0.0007 0.6859 0.0212 0.2189 -0.0139 0.4462 0.0262 0.0137 0.0237 0.0128 0.0124 -0.0029 ( 38.78%) -0.6227* N 3 s( 31.99%)p 2.12( 67.96%)d 0.00( 0.05%) -0.0001 0.5656 0.0041 0.0013 -0.5806 0.0009 -0.3835 -0.0163 -0.4416 0.0086 0.0043 0.0169 0.0098 0.0089 0.0046 291. (0.03095) BD*( 1) C 2 - C 6 ( 48.54%) 0.6967* C 2 s( 36.58%)p 1.73( 63.38%)d 0.00( 0.04%) -0.0001 0.6048 -0.0040 0.0019 -0.6154 -0.0140 0.5044 -0.0010 -0.0168 -0.0118 -0.0167 -0.0013 0.0022 -0.0030 -0.0093 ( 51.46%) -0.7174* C 6 s( 36.69%)p 1.72( 63.26%)d 0.00( 0.05%) 0.0002 0.6057 -0.0011 0.0023 0.5019 -0.0111 -0.6160 -0.0209 -0.0201 -0.0155 -0.0190 0.0021 -0.0035 0.0026 -0.0103 292. (0.28669) BD*( 2) C 2 - C 6 ( 50.73%) 0.7122* C 2 s( 0.05%)p99.99( 99.87%)d 1.43( 0.07%) -0.0003 0.0223 0.0048 0.0004 0.3854 -0.0196 0.4159 -0.0088 -0.8226 0.0093 0.0039 0.0131 -0.0173 -0.0144 -0.0074 ( 49.27%) -0.7019* C 6 s( 0.01%)p99.99( 99.91%)d 6.75( 0.08%) 0.0001 0.0109 0.0010 0.0000 0.4187 -0.0061 0.3786 -0.0048 -0.8248 0.0120 0.0049 -0.0183 0.0115 0.0144 -0.0105 293. (0.06792) BD*( 1) N 3 - N 4 ( 44.25%) 0.6652* N 3 s( 24.60%)p 3.06( 75.30%)d 0.00( 0.10%) 0.0001 -0.4959 0.0081 0.0019 0.2372 -0.0132 -0.7929 -0.0196 -0.2576 -0.0346 0.0181 -0.0002 -0.0028 0.0159 0.0204 ( 55.75%) -0.7467* N 4 s( 22.33%)p 3.47( 77.50%)d 0.01( 0.17%) -0.0000 -0.4716 0.0303 -0.0046 -0.2882 -0.0428 0.7917 0.0246 0.2492 -0.0242 0.0098 0.0019 -0.0256 0.0279 0.0128 294. (0.03052) BD*( 1) N 3 - C 8 ( 37.27%) 0.6105* N 3 s( 29.79%)p 2.36( 70.18%)d 0.00( 0.03%) 0.0005 -0.5458 -0.0044 -0.0009 -0.7760 0.0020 0.0072 -0.0094 0.3153 -0.0120 -0.0038 0.0138 0.0007 -0.0094 -0.0003 ( 62.73%) -0.7920* C 8 s( 23.24%)p 3.30( 76.61%)d 0.01( 0.15%) -0.0005 -0.4812 0.0301 0.0008 0.8123 0.0331 -0.0394 -0.0130 -0.3205 -0.0250 0.0011 0.0239 -0.0004 -0.0284 0.0102 295. (0.01324) BD*( 1) N 4 - N 5 ( 50.26%) 0.7090* N 4 s( 32.46%)p 2.08( 67.46%)d 0.00( 0.08%) -0.0000 -0.5682 0.0417 0.0029 0.7624 0.0399 -0.1407 -0.0550 0.2624 -0.0022 -0.0032 -0.0201 -0.0009 -0.0195 0.0067 ( 49.74%) -0.7053* N 5 s( 29.23%)p 2.41( 70.42%)d 0.01( 0.35%) 0.0001 -0.5400 0.0271 0.0001 -0.7501 -0.0427 0.0882 -0.0346 -0.3595 -0.0394 0.0360 -0.0277 0.0057 -0.0270 0.0259 296. (0.41335) BD*( 2) N 4 - N 5 ( 48.03%) 0.6930* N 4 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) -0.0001 -0.0024 0.0021 -0.0001 0.3617 -0.0036 0.3953 0.0042 -0.8431 0.0018 -0.0200 0.0186 0.0058 -0.0061 0.0356 ( 51.97%) -0.7209* N 5 s( 0.06%)p99.99( 99.42%)d 8.53( 0.52%) 0.0000 0.0246 0.0001 -0.0001 0.4186 0.0027 0.3998 0.0007 -0.8119 -0.0020 -0.0008 -0.0413 0.0418 0.0413 -0.0030 297. (0.02052) BD*( 1) N 5 - C 6 ( 41.38%) 0.6433* N 5 s( 39.61%)p 1.52( 60.12%)d 0.01( 0.27%) 0.0000 -0.6294 0.0058 -0.0000 0.3141 0.0311 0.5680 -0.0048 0.4227 0.0128 -0.0093 -0.0096 -0.0379 0.0307 0.0103 ( 58.62%) -0.7656* C 6 s( 30.57%)p 2.27( 69.37%)d 0.00( 0.06%) 0.0001 -0.5521 0.0304 -0.0009 -0.1964 0.0299 -0.6867 -0.0640 -0.4222 -0.0162 -0.0108 -0.0082 -0.0183 0.0112 0.0024 298. (0.02207) BD*( 1) C 6 - H 7 ( 37.46%) 0.6121* C 6 s( 32.69%)p 2.06( 67.27%)d 0.00( 0.04%) -0.0005 0.5715 0.0174 -0.0033 -0.7296 0.0224 -0.0216 0.0156 -0.3728 0.0170 0.0001 0.0133 -0.0001 0.0133 -0.0033 ( 62.54%) -0.7908* H 7 s(100.00%) 1.0000 0.0020 299. (0.02999) BD*( 1) C 8 - C 9 ( 50.28%) 0.7091* C 8 s( 28.87%)p 2.46( 71.08%)d 0.00( 0.05%) 0.0002 0.5373 -0.0079 0.0018 0.2949 0.0134 -0.7887 0.0031 0.0397 -0.0037 -0.0089 0.0024 -0.0028 -0.0157 -0.0115 ( 49.72%) -0.7051* C 9 s( 29.39%)p 2.40( 70.58%)d 0.00( 0.03%) 0.0000 0.5421 0.0082 -0.0027 -0.3202 0.0177 0.7733 -0.0135 -0.0690 -0.0034 -0.0123 0.0009 -0.0026 -0.0097 -0.0066 300. (0.01618) BD*( 1) C 8 - H 20 ( 36.20%) 0.6017* C 8 s( 23.06%)p 3.33( 76.88%)d 0.00( 0.06%) 0.0001 -0.4801 -0.0087 0.0007 -0.4987 0.0069 -0.5375 -0.0034 -0.4802 0.0257 -0.0130 -0.0146 -0.0153 0.0011 -0.0009 ( 63.80%) -0.7987* H 20 s(100.00%) -1.0000 -0.0042 301. (0.01935) BD*( 1) C 8 - H 21 ( 37.54%) 0.6127* C 8 s( 24.90%)p 3.01( 75.04%)d 0.00( 0.06%) -0.0003 0.4989 0.0126 -0.0003 -0.0121 0.0132 0.2942 0.0154 -0.8142 0.0182 -0.0004 0.0022 -0.0140 -0.0026 0.0205 ( 62.46%) -0.7903* H 21 s(100.00%) 1.0000 0.0047 302. (0.02765) BD*( 1) C 9 - C 10 ( 49.05%) 0.7003* C 9 s( 35.08%)p 1.85( 64.89%)d 0.00( 0.04%) 0.0002 -0.5923 0.0051 -0.0014 -0.0540 0.0015 0.3271 -0.0086 -0.7339 -0.0190 0.0023 -0.0018 0.0126 0.0040 -0.0130 ( 50.95%) -0.7138* C 10 s( 35.98%)p 1.78( 63.98%)d 0.00( 0.04%) 0.0000 -0.5998 0.0066 -0.0031 0.0783 0.0075 -0.3682 -0.0223 0.7053 -0.0012 0.0020 -0.0017 0.0115 0.0034 -0.0159 303. (0.02700) BD*( 1) C 9 - C 14 ( 49.11%) 0.7008* C 9 s( 35.50%)p 1.82( 64.47%)d 0.00( 0.03%) 0.0001 -0.5958 0.0050 -0.0013 -0.2316 -0.0007 0.3812 -0.0096 0.6673 0.0205 0.0052 0.0074 -0.0126 0.0037 -0.0086 ( 50.89%) -0.7134* C 14 s( 36.15%)p 1.76( 63.81%)d 0.00( 0.04%) 0.0000 -0.6012 0.0063 -0.0031 0.2418 0.0058 -0.4263 -0.0247 -0.6303 0.0036 0.0053 0.0081 -0.0125 0.0031 -0.0117 304. (0.35514) BD*( 2) C 9 - C 14 ( 49.46%) 0.7033* C 9 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0040 0.0091 0.0004 -0.9166 0.0077 -0.3860 0.0010 -0.1013 0.0023 0.0127 0.0080 0.0059 -0.0134 0.0011 ( 50.54%) -0.7109* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 -0.0015 0.0047 0.0007 -0.9198 0.0038 -0.3801 0.0001 -0.0942 -0.0003 0.0012 -0.0203 -0.0089 0.0032 -0.0040 305. (0.01863) BD*( 1) C 10 - C 11 ( 49.71%) 0.7051* C 10 s( 36.35%)p 1.75( 63.61%)d 0.00( 0.04%) 0.0001 -0.6028 0.0133 0.0004 -0.2920 -0.0019 0.7349 0.0148 -0.0961 -0.0365 0.0123 0.0004 -0.0003 0.0125 0.0089 ( 50.29%) -0.7092* C 11 s( 36.06%)p 1.77( 63.90%)d 0.00( 0.04%) 0.0000 -0.6004 0.0102 -0.0010 0.2971 0.0111 -0.7399 -0.0188 0.0402 -0.0344 0.0120 -0.0020 0.0058 0.0130 0.0079 306. (0.31602) BD*( 2) C 10 - C 11 ( 49.88%) 0.7062* C 10 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0027 0.0020 0.0006 -0.9193 0.0024 -0.3803 0.0008 -0.0987 0.0012 0.0136 0.0094 0.0063 -0.0147 0.0018 ( 50.12%) -0.7080* C 11 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0007 0.0007 0.0002 -0.9213 0.0069 -0.3749 0.0025 -0.1001 0.0012 -0.0139 0.0144 0.0039 0.0119 0.0025 307. (0.01747) BD*( 1) C 10 - H 19 ( 37.67%) 0.6137* C 10 s( 27.65%)p 2.62( 72.31%)d 0.00( 0.04%) 0.0004 -0.5256 -0.0158 0.0022 0.2505 -0.0086 -0.4218 0.0169 -0.6942 0.0133 0.0060 0.0087 -0.0137 0.0036 -0.0107 ( 62.33%) -0.7895* H 19 s(100.00%) -1.0000 -0.0026 308. (0.01991) BD*( 1) C 11 - C 12 ( 49.97%) 0.7069* C 11 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) 0.0000 -0.6002 0.0097 -0.0008 -0.2407 -0.0148 0.4238 0.0376 0.6325 -0.0047 0.0047 0.0079 -0.0123 0.0028 -0.0128 ( 50.03%) -0.7073* C 12 s( 36.10%)p 1.77( 63.86%)d 0.00( 0.04%) 0.0001 -0.6007 0.0096 -0.0008 0.2195 -0.0036 -0.3758 0.0181 -0.6690 -0.0357 0.0069 0.0082 -0.0144 0.0049 -0.0079 309. (0.01647) BD*( 1) C 11 - H 18 ( 37.86%) 0.6153* C 11 s( 27.89%)p 2.58( 72.06%)d 0.00( 0.04%) 0.0003 -0.5279 -0.0160 0.0015 -0.0631 0.0015 0.3605 -0.0102 -0.7656 0.0219 0.0018 -0.0019 0.0134 0.0039 -0.0150 ( 62.14%) -0.7883* H 18 s(100.00%) -1.0000 -0.0018 310. (0.01986) BD*( 1) C 12 - C 13 ( 50.07%) 0.7076* C 12 s( 36.08%)p 1.77( 63.88%)d 0.00( 0.04%) -0.0001 0.6006 -0.0096 0.0008 -0.0486 0.0119 0.3158 -0.0211 -0.7315 -0.0319 -0.0029 0.0030 -0.0145 -0.0050 0.0124 ( 49.93%) -0.7066* C 13 s( 36.14%)p 1.77( 63.82%)d 0.00( 0.04%) -0.0001 0.6011 -0.0095 0.0009 0.0763 0.0149 -0.3664 -0.0377 0.7046 0.0017 -0.0014 0.0011 -0.0109 -0.0030 0.0164 311. (0.32218) BD*( 2) C 12 - C 13 ( 49.96%) 0.7068* C 12 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0001 0.0003 0.0001 -0.9247 0.0077 -0.3674 0.0029 -0.0971 0.0009 -0.0154 0.0115 0.0023 0.0133 0.0018 ( 50.04%) -0.7074* C 13 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0001 0.0016 0.0006 0.0003 -0.9260 0.0080 -0.3655 0.0030 -0.0911 0.0003 -0.0013 -0.0209 -0.0088 0.0044 -0.0039 312. (0.01668) BD*( 1) C 12 - H 17 ( 37.92%) 0.6158* C 12 s( 27.81%)p 2.59( 72.15%)d 0.00( 0.04%) -0.0003 0.5271 0.0156 -0.0014 0.3060 -0.0084 -0.7888 0.0219 0.0711 -0.0021 -0.0123 0.0008 -0.0028 -0.0136 -0.0091 ( 62.08%) -0.7879* H 17 s(100.00%) 1.0000 0.0018 313. (0.01891) BD*( 1) C 13 - C 14 ( 50.36%) 0.7097* C 13 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) -0.0000 0.6003 -0.0102 0.0009 -0.2820 -0.0022 0.7409 0.0159 -0.0954 -0.0372 -0.0126 -0.0004 0.0002 -0.0133 -0.0088 ( 49.64%) -0.7045* C 14 s( 36.33%)p 1.75( 63.63%)d 0.00( 0.04%) -0.0001 0.6026 -0.0132 -0.0004 0.2996 0.0110 -0.7371 -0.0194 0.0393 -0.0336 -0.0115 0.0019 -0.0056 -0.0127 -0.0081 314. (0.01634) BD*( 1) C 13 - H 16 ( 37.90%) 0.6156* C 13 s( 27.80%)p 2.60( 72.16%)d 0.00( 0.04%) 0.0003 -0.5270 -0.0159 0.0015 -0.2372 0.0063 0.4253 -0.0111 0.6956 -0.0204 0.0055 0.0079 -0.0141 0.0038 -0.0111 ( 62.10%) -0.7880* H 16 s(100.00%) -1.0000 -0.0018 315. (0.01821) BD*( 1) C 14 - H 15 ( 38.15%) 0.6177* C 14 s( 27.50%)p 2.64( 72.46%)d 0.00( 0.04%) -0.0004 0.5241 0.0157 -0.0022 -0.0702 0.0084 0.3585 -0.0152 -0.7685 0.0154 -0.0021 0.0028 -0.0132 -0.0036 0.0153 ( 61.85%) -0.7864* H 15 s(100.00%) 1.0000 0.0025 316. (0.03658) BD*( 1) O 22 - C 23 ( 32.75%) 0.5722* O 22 s( 32.77%)p 2.05( 67.17%)d 0.00( 0.07%) 0.0001 -0.5724 0.0028 -0.0004 0.5903 0.0064 0.1456 0.0038 -0.5495 0.0020 -0.0037 0.0183 0.0032 -0.0074 -0.0158 ( 67.25%) -0.8201* C 23 s( 24.74%)p 3.03( 75.07%)d 0.01( 0.19%) 0.0002 -0.4970 0.0168 0.0062 -0.6691 -0.0022 -0.1444 0.0023 0.5297 0.0398 -0.0112 0.0363 0.0084 -0.0202 -0.0036 317. (0.03197) BD*( 1) C 23 - C 24 ( 50.02%) 0.7073* C 23 s( 37.86%)p 1.64( 62.11%)d 0.00( 0.03%) -0.0001 0.6152 0.0080 0.0015 0.1711 0.0121 -0.1243 -0.0037 0.7591 0.0016 -0.0005 0.0050 -0.0044 -0.0011 0.0171 ( 49.98%) -0.7070* C 24 s( 35.66%)p 1.80( 64.30%)d 0.00( 0.04%) -0.0001 0.5971 -0.0047 0.0039 -0.0487 0.0234 0.1321 0.0008 -0.7889 -0.0117 -0.0001 0.0033 -0.0060 0.0017 0.0195 318. (0.38983) BD*( 2) C 23 - C 24 ( 52.15%) 0.7222* C 23 s( 0.02%)p99.99( 99.92%)d 2.71( 0.06%) -0.0001 -0.0133 0.0054 0.0006 -0.0560 -0.0079 0.9808 -0.0141 0.1840 -0.0012 -0.0084 -0.0033 0.0207 0.0042 0.0057 ( 47.85%) -0.6917* C 24 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0001 0.0065 0.0011 0.0003 -0.0589 0.0001 0.9829 -0.0027 0.1731 0.0005 -0.0143 -0.0014 -0.0167 -0.0008 -0.0050 319. (0.02584) BD*( 1) C 23 - C 28 ( 49.57%) 0.7040* C 23 s( 37.19%)p 1.69( 62.78%)d 0.00( 0.03%) 0.0003 -0.6098 0.0002 -0.0016 0.7200 -0.0196 -0.0288 -0.0080 0.3274 0.0310 0.0018 -0.0115 -0.0003 -0.0130 0.0056 ( 50.43%) -0.7102* C 28 s( 35.82%)p 1.79( 64.14%)d 0.00( 0.04%) -0.0000 -0.5984 0.0081 -0.0034 -0.7612 -0.0234 0.0311 -0.0028 -0.2449 0.0217 0.0014 -0.0113 0.0014 -0.0166 0.0053 320. (0.01862) BD*( 1) C 24 - C 25 ( 49.44%) 0.7031* C 24 s( 37.47%)p 1.67( 62.49%)d 0.00( 0.04%) 0.0003 -0.6120 0.0135 0.0005 0.6147 -0.0034 0.1254 0.0055 -0.4798 -0.0348 -0.0041 0.0128 0.0031 -0.0128 0.0010 ( 50.56%) -0.7111* C 25 s( 35.92%)p 1.78( 64.03%)d 0.00( 0.04%) -0.0000 -0.5993 0.0115 -0.0006 -0.6401 -0.0370 -0.1218 0.0010 0.4628 -0.0161 -0.0041 0.0164 0.0046 -0.0095 -0.0050 321. (0.01751) BD*( 1) C 24 - H 33 ( 38.19%) 0.6180* C 24 s( 26.84%)p 2.72( 73.12%)d 0.00( 0.04%) 0.0003 -0.5178 -0.0149 0.0031 -0.7841 0.0223 0.0163 0.0027 -0.3400 -0.0029 0.0005 -0.0121 0.0009 -0.0159 0.0042 ( 61.81%) -0.7862* H 33 s(100.00%) -1.0000 -0.0018 322. (0.01988) BD*( 1) C 25 - C 26 ( 49.90%) 0.7064* C 25 s( 36.16%)p 1.76( 63.80%)d 0.00( 0.04%) 0.0000 -0.6013 0.0089 -0.0013 0.7530 0.0300 -0.0033 0.0061 0.2635 -0.0246 0.0007 -0.0131 0.0011 -0.0146 0.0029 ( 50.10%) -0.7078* C 26 s( 36.01%)p 1.78( 63.95%)d 0.00( 0.04%) 0.0001 -0.6000 0.0097 -0.0005 -0.7291 -0.0049 0.0340 0.0071 -0.3242 -0.0397 0.0001 -0.0087 0.0006 -0.0168 0.0067 323. (0.33942) BD*( 2) C 25 - C 26 ( 50.92%) 0.7136* C 25 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0041 -0.0008 -0.0003 -0.0570 0.0001 0.9809 -0.0076 0.1845 -0.0016 -0.0136 -0.0016 -0.0178 -0.0022 -0.0059 ( 49.08%) -0.7006* C 26 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0022 -0.0006 -0.0001 -0.0418 0.0007 0.9800 -0.0095 0.1929 -0.0016 0.0220 0.0044 -0.0048 -0.0033 -0.0019 324. (0.01612) BD*( 1) C 25 - H 32 ( 38.00%) 0.6165* C 25 s( 27.91%)p 2.58( 72.05%)d 0.00( 0.04%) 0.0004 -0.5280 -0.0163 0.0016 -0.1316 0.0041 0.1497 -0.0044 -0.8247 0.0235 0.0008 -0.0051 0.0063 -0.0011 -0.0191 ( 62.00%) -0.7874* H 32 s(100.00%) -1.0000 -0.0017 325. (0.02005) BD*( 1) C 26 - C 27 ( 50.11%) 0.7079* C 26 s( 35.91%)p 1.78( 64.05%)d 0.00( 0.04%) -0.0001 0.5992 -0.0098 0.0006 -0.1414 -0.0378 0.1448 0.0014 -0.7732 -0.0152 -0.0001 0.0012 -0.0069 0.0009 0.0190 ( 49.89%) -0.7063* C 27 s( 36.12%)p 1.77( 63.84%)d 0.00( 0.04%) -0.0000 0.6009 -0.0094 0.0009 0.0694 -0.0322 -0.1546 -0.0058 0.7798 0.0231 -0.0013 0.0069 -0.0064 0.0017 0.0174 326. (0.01693) BD*( 1) C 26 - H 31 ( 38.14%) 0.6176* C 26 s( 28.06%)p 2.56( 71.89%)d 0.00( 0.04%) -0.0003 0.5295 0.0159 -0.0009 -0.6666 0.0183 -0.1295 0.0033 0.5072 -0.0134 0.0041 -0.0160 -0.0035 0.0116 0.0012 ( 61.86%) -0.7865* H 31 s(100.00%) 1.0000 0.0017 327. (0.01752) BD*( 1) C 27 - C 28 ( 50.34%) 0.7095* C 27 s( 35.81%)p 1.79( 64.15%)d 0.00( 0.04%) -0.0000 0.5983 -0.0097 0.0010 0.6198 -0.0072 0.1122 0.0073 -0.4931 -0.0387 0.0036 -0.0144 -0.0027 0.0139 -0.0017 ( 49.66%) -0.7047* C 28 s( 37.44%)p 1.67( 62.52%)d 0.00( 0.04%) -0.0002 0.6118 -0.0126 -0.0000 -0.6325 -0.0348 -0.1195 0.0021 0.4576 -0.0149 0.0037 -0.0150 -0.0043 0.0093 0.0045 328. (0.33609) BD*( 2) C 27 - C 28 ( 51.51%) 0.7177* C 27 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0040 0.0001 -0.0001 -0.0273 0.0003 0.9804 -0.0082 0.1936 -0.0010 0.0232 0.0046 -0.0022 -0.0019 -0.0010 ( 48.49%) -0.6964* C 28 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0002 0.0086 0.0018 0.0008 -0.0313 -0.0005 0.9788 -0.0056 0.2008 -0.0019 -0.0058 -0.0017 0.0201 0.0049 0.0073 329. (0.01620) BD*( 1) C 27 - H 30 ( 37.98%) 0.6163* C 27 s( 28.06%)p 2.56( 71.90%)d 0.00( 0.04%) -0.0004 0.5295 0.0155 -0.0016 -0.7798 0.0219 0.0412 -0.0009 -0.3297 0.0091 -0.0014 0.0124 -0.0012 0.0158 -0.0049 ( 62.02%) -0.7875* H 30 s(100.00%) 1.0000 0.0017 330. (0.01680) BD*( 1) C 28 - H 29 ( 37.83%) 0.6150* C 28 s( 26.72%)p 2.74( 73.24%)d 0.00( 0.04%) -0.0003 0.5166 0.0166 -0.0033 -0.1318 -0.0008 0.1615 -0.0045 -0.8298 0.0206 -0.0005 0.0041 -0.0066 0.0013 0.0186 ( 62.17%) -0.7885* H 29 s(100.00%) 1.0000 0.0025 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 62.4 87.3 61.2 88.9 1.9 115.7 270.1 3.1 2. BD ( 1) C 1 - O 22 109.6 194.4 109.1 193.5 1.0 70.3 15.4 1.0 3. BD ( 1) C 1 - H 34 143.7 5.8 146.9 2.0 3.9 -- -- -- 4. BD ( 1) C 1 - H 35 55.6 295.1 56.2 293.0 1.8 -- -- -- 5. BD ( 1) C 2 - N 3 56.8 25.6 57.3 16.2 7.9 121.6 214.6 7.8 6. BD ( 1) C 2 - C 6 90.3 134.8 92.0 141.3 6.8 92.5 307.6 7.7 7. BD ( 2) C 2 - C 6 90.3 134.8 146.1 48.1 87.9 145.6 42.2 88.8 8. BD ( 1) N 3 - N 4 74.3 109.7 70.9 105.4 5.4 104.3 292.1 2.7 9. BD ( 1) N 3 - C 8 111.5 357.3 111.4 0.2 2.6 67.8 176.5 1.1 10. BD ( 1) N 4 - N 5 112.0 169.9 107.5 166.3 5.7 63.3 356.1 7.3 11. BD ( 2) N 4 - N 5 112.0 169.9 32.5 228.1 93.1 144.5 43.5 89.2 12. BD ( 1) N 5 - C 6 121.7 249.2 123.4 238.5 9.2 60.3 77.5 7.4 13. BD ( 1) C 6 - H 7 117.4 181.7 116.7 180.5 1.3 -- -- -- 14. BD ( 1) C 8 - C 9 85.9 292.5 87.6 291.4 2.0 95.1 111.7 1.2 15. BD ( 1) C 8 - H 20 57.4 45.2 58.1 47.7 2.2 -- -- -- 17. BD ( 1) C 9 - C 10 26.2 280.6 23.2 279.4 3.0 150.4 102.4 3.5 18. BD ( 1) C 9 - C 14 144.2 300.4 147.5 302.0 3.4 39.4 118.8 3.7 19. BD ( 2) C 9 - C 14 144.2 300.4 95.7 203.0 89.7 95.4 202.5 89.8 20. BD ( 1) C 10 - C 11 85.0 291.8 80.7 291.4 4.3 90.4 112.1 4.6 21. BD ( 2) C 10 - C 11 85.0 291.8 84.4 22.5 90.2 95.7 202.2 89.9 23. BD ( 1) C 11 - C 12 144.7 299.9 140.0 299.0 4.8 30.7 121.1 4.7 25. BD ( 1) C 12 - C 13 154.2 100.3 158.7 97.1 4.7 30.4 282.7 4.8 26. BD ( 2) C 12 - C 13 154.2 100.3 95.6 201.7 89.9 95.3 201.5 89.9 28. BD ( 1) C 13 - C 14 94.8 111.4 99.3 110.6 4.6 89.6 292.3 4.5 31. BD ( 1) O 22 - C 23 49.7 193.0 48.3 194.1 1.6 129.7 11.9 1.0 32. BD ( 1) C 23 - C 24 11.1 303.2 16.4 325.1 7.3 170.4 100.7 4.3 33. BD ( 2) C 23 - C 24 11.1 303.2 100.7 273.8 91.0 80.0 93.4 90.3 34. BD ( 1) C 23 - C 28 109.7 178.0 117.1 177.0 7.4 74.1 357.9 3.9 35. BD ( 1) C 24 - C 25 53.1 191.4 50.5 192.1 2.6 123.0 10.1 4.1 37. BD ( 1) C 25 - C 26 111.4 178.6 107.0 180.2 4.7 63.7 356.8 5.2 38. BD ( 2) C 25 - C 26 111.4 178.6 79.4 93.3 89.6 78.9 92.4 89.4 40. BD ( 1) C 26 - C 27 166.7 124.8 163.6 140.8 5.1 11.6 283.1 4.9 42. BD ( 1) C 27 - C 28 126.2 10.2 130.4 11.0 4.3 56.8 190.0 3.1 43. BD ( 2) C 27 - C 28 126.2 10.2 78.8 91.6 89.8 78.5 91.9 89.8 66. LP ( 1) N 3 -- -- 30.2 277.3 -- -- -- -- 67. LP ( 1) N 4 -- -- 57.6 45.0 -- -- -- -- 68. LP ( 1) N 5 -- -- 78.4 118.7 -- -- -- -- 69. LP ( 1) O 22 -- -- 167.7 154.1 -- -- -- -- 70. LP ( 2) O 22 -- -- 94.5 284.2 -- -- -- -- 292. BD*( 2) C 2 - C 6 90.3 134.8 146.1 48.1 87.9 145.6 42.2 88.8 296. BD*( 2) N 4 - N 5 112.0 169.9 32.5 228.1 93.1 144.5 43.5 89.2 304. BD*( 2) C 9 - C 14 144.2 300.4 95.7 203.0 89.7 95.4 202.5 89.8 306. BD*( 2) C 10 - C 11 85.0 291.8 84.4 22.5 90.2 95.7 202.2 89.9 311. BD*( 2) C 12 - C 13 154.2 100.3 95.6 201.7 89.9 95.3 201.5 89.9 318. BD*( 2) C 23 - C 24 11.1 303.2 100.7 273.8 91.0 80.0 93.4 90.3 323. BD*( 2) C 25 - C 26 111.4 178.6 79.4 93.3 89.6 78.9 92.4 89.4 328. BD*( 2) C 27 - C 28 126.2 10.2 78.8 91.6 89.8 78.5 91.9 89.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 91. RY*( 1) N 3 0.91 1.82 0.036 1. BD ( 1) C 1 - C 2 /121. RY*( 1) C 6 0.74 1.66 0.031 1. BD ( 1) C 1 - C 2 /122. RY*( 2) C 6 0.63 1.55 0.028 1. BD ( 1) C 1 - C 2 /210. RY*( 2) O 22 0.58 1.80 0.029 1. BD ( 1) C 1 - C 2 /288. BD*( 1) C 1 - H 34 0.62 1.07 0.023 1. BD ( 1) C 1 - C 2 /290. BD*( 1) C 2 - N 3 0.88 1.12 0.028 1. BD ( 1) C 1 - C 2 /291. BD*( 1) C 2 - C 6 3.23 1.31 0.058 1. BD ( 1) C 1 - C 2 /293. BD*( 1) N 3 - N 4 1.48 1.01 0.035 1. BD ( 1) C 1 - C 2 /297. BD*( 1) N 5 - C 6 1.33 1.32 0.037 2. BD ( 1) C 1 - O 22 /219. RY*( 1) C 23 2.06 1.80 0.054 2. BD ( 1) C 1 - O 22 /290. BD*( 1) C 2 - N 3 2.53 1.29 0.051 2. BD ( 1) C 1 - O 22 /319. BD*( 1) C 23 - C 28 2.36 1.48 0.053 3. BD ( 1) C 1 - H 34 /209. RY*( 1) O 22 0.64 1.67 0.029 3. BD ( 1) C 1 - H 34 /291. BD*( 1) C 2 - C 6 1.31 1.17 0.035 3. BD ( 1) C 1 - H 34 /292. BD*( 2) C 2 - C 6 4.50 0.56 0.048 3. BD ( 1) C 1 - H 34 /316. BD*( 1) O 22 - C 23 3.53 0.88 0.050 4. BD ( 1) C 1 - H 35 / 83. RY*( 3) C 2 0.71 1.46 0.029 4. BD ( 1) C 1 - H 35 /291. BD*( 1) C 2 - C 6 2.57 1.17 0.049 4. BD ( 1) C 1 - H 35 /292. BD*( 2) C 2 - C 6 2.19 0.57 0.034 5. BD ( 1) C 2 - N 3 /101. RY*( 1) N 4 1.09 1.87 0.040 5. BD ( 1) C 2 - N 3 /121. RY*( 1) C 6 0.65 1.81 0.031 5. BD ( 1) C 2 - N 3 /132. RY*( 1) C 8 2.85 1.82 0.064 5. BD ( 1) C 2 - N 3 /286. BD*( 1) C 1 - C 2 1.03 1.21 0.032 5. BD ( 1) C 2 - N 3 /287. BD*( 1) C 1 - O 22 0.83 1.10 0.027 5. BD ( 1) C 2 - N 3 /291. BD*( 1) C 2 - C 6 1.75 1.46 0.045 5. BD ( 1) C 2 - N 3 /294. BD*( 1) N 3 - C 8 1.98 1.15 0.043 5. BD ( 1) C 2 - N 3 /297. BD*( 1) N 5 - C 6 0.65 1.47 0.027 5. BD ( 1) C 2 - N 3 /298. BD*( 1) C 6 - H 7 3.57 1.26 0.060 5. BD ( 1) C 2 - N 3 /300. BD*( 1) C 8 - H 20 1.04 1.21 0.032 6. BD ( 1) C 2 - C 6 / 71. RY*( 1) C 1 0.92 1.54 0.034 6. BD ( 1) C 2 - C 6 / 91. RY*( 1) N 3 0.61 1.89 0.031 6. BD ( 1) C 2 - C 6 / 92. RY*( 2) N 3 0.52 2.01 0.029 6. BD ( 1) C 2 - C 6 /111. RY*( 1) N 5 1.39 1.74 0.044 6. BD ( 1) C 2 - C 6 /286. BD*( 1) C 1 - C 2 2.79 1.14 0.051 6. BD ( 1) C 2 - C 6 /289. BD*( 1) C 1 - H 35 0.53 1.14 0.022 6. BD ( 1) C 2 - C 6 /290. BD*( 1) C 2 - N 3 1.19 1.19 0.034 6. BD ( 1) C 2 - C 6 /293. BD*( 1) N 3 - N 4 0.62 1.08 0.023 6. BD ( 1) C 2 - C 6 /294. BD*( 1) N 3 - C 8 3.38 1.08 0.054 6. BD ( 1) C 2 - C 6 /297. BD*( 1) N 5 - C 6 1.54 1.39 0.041 6. BD ( 1) C 2 - C 6 /298. BD*( 1) C 6 - H 7 2.11 1.18 0.045 7. BD ( 2) C 2 - C 6 /113. RY*( 3) N 5 0.62 2.04 0.034 7. BD ( 2) C 2 - C 6 /114. RY*( 4) N 5 1.25 1.27 0.038 7. BD ( 2) C 2 - C 6 /288. BD*( 1) C 1 - H 34 2.31 0.68 0.037 7. BD ( 2) C 2 - C 6 /289. BD*( 1) C 1 - H 35 1.80 0.68 0.033 7. BD ( 2) C 2 - C 6 /294. BD*( 1) N 3 - C 8 2.20 0.62 0.035 7. BD ( 2) C 2 - C 6 /296. BD*( 2) N 4 - N 5 32.91 0.27 0.088 8. BD ( 1) N 3 - N 4 / 81. RY*( 1) C 2 0.77 1.94 0.035 8. BD ( 1) N 3 - N 4 / 83. RY*( 3) C 2 0.95 1.74 0.037 8. BD ( 1) N 3 - N 4 /112. RY*( 2) N 5 1.79 1.78 0.051 8. BD ( 1) N 3 - N 4 /133. RY*( 2) C 8 1.01 1.59 0.036 8. BD ( 1) N 3 - N 4 /286. BD*( 1) C 1 - C 2 5.45 1.21 0.073 8. BD ( 1) N 3 - N 4 /290. BD*( 1) C 2 - N 3 1.18 1.26 0.035 8. BD ( 1) N 3 - N 4 /294. BD*( 1) N 3 - C 8 0.99 1.15 0.030 8. BD ( 1) N 3 - N 4 /298. BD*( 1) C 6 - H 7 0.53 1.26 0.023 8. BD ( 1) N 3 - N 4 /299. BD*( 1) C 8 - C 9 1.38 1.21 0.037 9. BD ( 1) N 3 - C 8 / 81. RY*( 1) C 2 1.65 1.90 0.050 9. BD ( 1) N 3 - C 8 /101. RY*( 1) N 4 0.53 1.82 0.028 9. BD ( 1) N 3 - C 8 /103. RY*( 3) N 4 0.88 1.70 0.035 9. BD ( 1) N 3 - C 8 /144. RY*( 3) C 9 0.66 1.61 0.029 9. BD ( 1) N 3 - C 8 /290. BD*( 1) C 2 - N 3 1.54 1.22 0.039 9. BD ( 1) N 3 - C 8 /291. BD*( 1) C 2 - C 6 0.96 1.41 0.033 9. BD ( 1) N 3 - C 8 /292. BD*( 2) C 2 - C 6 1.32 0.81 0.031 9. BD ( 1) N 3 - C 8 /295. BD*( 1) N 4 - N 5 1.02 1.34 0.033 9. BD ( 1) N 3 - C 8 /296. BD*( 2) N 4 - N 5 0.94 0.76 0.026 9. BD ( 1) N 3 - C 8 /299. BD*( 1) C 8 - C 9 0.53 1.17 0.022 9. BD ( 1) N 3 - C 8 /303. BD*( 1) C 9 - C 14 1.07 1.42 0.035 9. BD ( 1) N 3 - C 8 /304. BD*( 2) C 9 - C 14 0.96 0.81 0.027 10. BD ( 1) N 4 - N 5 / 93. RY*( 3) N 3 0.80 2.57 0.041 10. BD ( 1) N 4 - N 5 /122. RY*( 2) C 6 3.34 1.83 0.070 10. BD ( 1) N 4 - N 5 /286. BD*( 1) C 1 - C 2 0.56 1.35 0.025 10. BD ( 1) N 4 - N 5 /294. BD*( 1) N 3 - C 8 1.89 1.29 0.044 10. BD ( 1) N 4 - N 5 /297. BD*( 1) N 5 - C 6 0.99 1.60 0.036 10. BD ( 1) N 4 - N 5 /298. BD*( 1) C 6 - H 7 4.09 1.39 0.067 11. BD ( 2) N 4 - N 5 /123. RY*( 3) C 6 2.57 1.44 0.056 11. BD ( 2) N 4 - N 5 /292. BD*( 2) C 2 - C 6 19.42 0.40 0.082 11. BD ( 2) N 4 - N 5 /294. BD*( 1) N 3 - C 8 1.60 0.69 0.030 12. BD ( 1) N 5 - C 6 / 82. RY*( 2) C 2 1.09 1.87 0.040 12. BD ( 1) N 5 - C 6 /102. RY*( 2) N 4 2.18 1.91 0.058 12. BD ( 1) N 5 - C 6 /286. BD*( 1) C 1 - C 2 4.78 1.29 0.071 12. BD ( 1) N 5 - C 6 /290. BD*( 1) C 2 - N 3 0.62 1.34 0.026 12. BD ( 1) N 5 - C 6 /291. BD*( 1) C 2 - C 6 2.23 1.54 0.052 12. BD ( 1) N 5 - C 6 /298. BD*( 1) C 6 - H 7 1.24 1.33 0.036 13. BD ( 1) C 6 - H 7 / 81. RY*( 1) C 2 1.13 1.66 0.039 13. BD ( 1) C 6 - H 7 /111. RY*( 1) N 5 0.60 1.52 0.027 13. BD ( 1) C 6 - H 7 /112. RY*( 2) N 5 0.58 1.50 0.026 13. BD ( 1) C 6 - H 7 /290. BD*( 1) C 2 - N 3 3.16 0.98 0.050 13. BD ( 1) C 6 - H 7 /291. BD*( 1) C 2 - C 6 1.83 1.17 0.042 13. BD ( 1) C 6 - H 7 /295. BD*( 1) N 4 - N 5 4.33 1.10 0.062 13. BD ( 1) C 6 - H 7 /297. BD*( 1) N 5 - C 6 0.87 1.18 0.029 14. BD ( 1) C 8 - C 9 / 91. RY*( 1) N 3 0.62 1.79 0.030 14. BD ( 1) C 8 - C 9 /152. RY*( 1) C 10 1.54 1.94 0.049 14. BD ( 1) C 8 - C 9 /192. RY*( 1) C 14 1.63 1.95 0.051 14. BD ( 1) C 8 - C 9 /293. BD*( 1) N 3 - N 4 3.03 0.98 0.049 14. BD ( 1) C 8 - C 9 /300. BD*( 1) C 8 - H 20 0.70 1.04 0.024 14. BD ( 1) C 8 - C 9 /302. BD*( 1) C 9 - C 10 2.72 1.29 0.053 14. BD ( 1) C 8 - C 9 /303. BD*( 1) C 9 - C 14 2.73 1.29 0.053 14. BD ( 1) C 8 - C 9 /305. BD*( 1) C 10 - C 11 2.67 1.30 0.053 14. BD ( 1) C 8 - C 9 /313. BD*( 1) C 13 - C 14 2.68 1.29 0.053 15. BD ( 1) C 8 - H 20 / 92. RY*( 2) N 3 0.53 1.79 0.028 15. BD ( 1) C 8 - H 20 /144. RY*( 3) C 9 0.61 1.36 0.026 15. BD ( 1) C 8 - H 20 /290. BD*( 1) C 2 - N 3 4.07 0.97 0.056 15. BD ( 1) C 8 - H 20 /299. BD*( 1) C 8 - C 9 0.73 0.92 0.023 15. BD ( 1) C 8 - H 20 /303. BD*( 1) C 9 - C 14 2.04 1.16 0.043 15. BD ( 1) C 8 - H 20 /304. BD*( 2) C 9 - C 14 3.22 0.56 0.041 16. BD ( 1) C 8 - H 21 /143. RY*( 2) C 9 0.52 1.63 0.026 16. BD ( 1) C 8 - H 21 /302. BD*( 1) C 9 - C 10 3.55 1.18 0.058 17. BD ( 1) C 9 - C 10 /132. RY*( 1) C 8 1.25 1.74 0.042 17. BD ( 1) C 9 - C 10 /162. RY*( 1) C 11 0.91 2.03 0.039 17. BD ( 1) C 9 - C 10 /163. RY*( 2) C 11 1.72 1.43 0.045 17. BD ( 1) C 9 - C 10 /192. RY*( 1) C 14 0.52 2.04 0.029 17. BD ( 1) C 9 - C 10 /193. RY*( 2) C 14 0.71 1.48 0.029 17. BD ( 1) C 9 - C 10 /299. BD*( 1) C 8 - C 9 2.44 1.14 0.047 17. BD ( 1) C 9 - C 10 /301. BD*( 1) C 8 - H 21 0.79 1.13 0.027 17. BD ( 1) C 9 - C 10 /303. BD*( 1) C 9 - C 14 5.60 1.38 0.079 17. BD ( 1) C 9 - C 10 /305. BD*( 1) C 10 - C 11 4.26 1.39 0.069 17. BD ( 1) C 9 - C 10 /307. BD*( 1) C 10 - H 19 1.46 1.17 0.037 17. BD ( 1) C 9 - C 10 /309. BD*( 1) C 11 - H 18 2.71 1.17 0.050 17. BD ( 1) C 9 - C 10 /315. BD*( 1) C 14 - H 15 2.96 1.16 0.052 18. BD ( 1) C 9 - C 14 /132. RY*( 1) C 8 0.97 1.74 0.037 18. BD ( 1) C 9 - C 14 /152. RY*( 1) C 10 0.61 2.04 0.032 18. BD ( 1) C 9 - C 14 /153. RY*( 2) C 10 0.54 1.52 0.026 18. BD ( 1) C 9 - C 14 /182. RY*( 1) C 13 0.98 2.03 0.040 18. BD ( 1) C 9 - C 14 /183. RY*( 2) C 13 1.67 1.43 0.044 18. BD ( 1) C 9 - C 14 /294. BD*( 1) N 3 - C 8 0.52 1.08 0.021 18. BD ( 1) C 9 - C 14 /299. BD*( 1) C 8 - C 9 2.37 1.14 0.046 18. BD ( 1) C 9 - C 14 /302. BD*( 1) C 9 - C 10 5.66 1.38 0.079 18. BD ( 1) C 9 - C 14 /307. BD*( 1) C 10 - H 19 2.84 1.17 0.052 18. BD ( 1) C 9 - C 14 /313. BD*( 1) C 13 - C 14 4.32 1.39 0.069 18. BD ( 1) C 9 - C 14 /314. BD*( 1) C 13 - H 16 2.69 1.17 0.050 18. BD ( 1) C 9 - C 14 /315. BD*( 1) C 14 - H 15 1.52 1.16 0.038 19. BD ( 2) C 9 - C 14 /154. RY*( 3) C 10 1.50 1.64 0.049 19. BD ( 2) C 9 - C 14 /184. RY*( 3) C 13 0.95 2.03 0.043 19. BD ( 2) C 9 - C 14 /185. RY*( 4) C 13 0.52 1.19 0.024 19. BD ( 2) C 9 - C 14 /294. BD*( 1) N 3 - C 8 3.93 0.61 0.047 19. BD ( 2) C 9 - C 14 /300. BD*( 1) C 8 - H 20 2.14 0.67 0.037 19. BD ( 2) C 9 - C 14 /306. BD*( 2) C 10 - C 11 21.30 0.32 0.074 19. BD ( 2) C 9 - C 14 /311. BD*( 2) C 12 - C 13 21.71 0.32 0.074 20. BD ( 1) C 10 - C 11 /142. RY*( 1) C 9 2.14 2.02 0.059 20. BD ( 1) C 10 - C 11 /143. RY*( 2) C 9 0.66 1.83 0.031 20. BD ( 1) C 10 - C 11 /172. RY*( 1) C 12 0.73 2.04 0.035 20. BD ( 1) C 10 - C 11 /173. RY*( 2) C 12 1.60 1.42 0.043 20. BD ( 1) C 10 - C 11 /299. BD*( 1) C 8 - C 9 4.28 1.14 0.062 20. BD ( 1) C 10 - C 11 /302. BD*( 1) C 9 - C 10 4.83 1.38 0.073 20. BD ( 1) C 10 - C 11 /307. BD*( 1) C 10 - H 19 1.55 1.17 0.038 20. BD ( 1) C 10 - C 11 /308. BD*( 1) C 11 - C 12 3.99 1.39 0.066 20. BD ( 1) C 10 - C 11 /309. BD*( 1) C 11 - H 18 1.43 1.17 0.037 20. BD ( 1) C 10 - C 11 /312. BD*( 1) C 12 - H 17 2.96 1.17 0.053 21. BD ( 2) C 10 - C 11 /144. RY*( 3) C 9 0.62 1.11 0.026 21. BD ( 2) C 10 - C 11 /154. RY*( 3) C 10 0.55 1.64 0.029 21. BD ( 2) C 10 - C 11 /165. RY*( 4) C 11 0.51 1.07 0.023 21. BD ( 2) C 10 - C 11 /175. RY*( 4) C 12 2.03 1.07 0.045 21. BD ( 2) C 10 - C 11 /304. BD*( 2) C 9 - C 14 22.95 0.31 0.076 21. BD ( 2) C 10 - C 11 /311. BD*( 2) C 12 - C 13 21.91 0.31 0.074 22. BD ( 1) C 10 - H 19 /142. RY*( 1) C 9 1.17 1.81 0.041 22. BD ( 1) C 10 - H 19 /143. RY*( 2) C 9 0.56 1.61 0.027 22. BD ( 1) C 10 - H 19 /162. RY*( 1) C 11 1.23 1.81 0.042 22. BD ( 1) C 10 - H 19 /302. BD*( 1) C 9 - C 10 1.48 1.16 0.037 22. BD ( 1) C 10 - H 19 /303. BD*( 1) C 9 - C 14 4.91 1.17 0.068 22. BD ( 1) C 10 - H 19 /305. BD*( 1) C 10 - C 11 1.20 1.17 0.033 22. BD ( 1) C 10 - H 19 /308. BD*( 1) C 11 - C 12 4.21 1.17 0.063 23. BD ( 1) C 11 - C 12 /152. RY*( 1) C 10 0.54 2.03 0.030 23. BD ( 1) C 11 - C 12 /153. RY*( 2) C 10 1.90 1.52 0.048 23. BD ( 1) C 11 - C 12 /182. RY*( 1) C 13 0.65 2.03 0.033 23. BD ( 1) C 11 - C 12 /183. RY*( 2) C 13 1.77 1.43 0.045 23. BD ( 1) C 11 - C 12 /305. BD*( 1) C 10 - C 11 4.06 1.39 0.067 23. BD ( 1) C 11 - C 12 /307. BD*( 1) C 10 - H 19 2.95 1.17 0.052 23. BD ( 1) C 11 - C 12 /309. BD*( 1) C 11 - H 18 1.46 1.17 0.037 23. BD ( 1) C 11 - C 12 /310. BD*( 1) C 12 - C 13 3.98 1.39 0.066 23. BD ( 1) C 11 - C 12 /312. BD*( 1) C 12 - H 17 1.47 1.17 0.037 23. BD ( 1) C 11 - C 12 /314. BD*( 1) C 13 - H 16 2.98 1.17 0.053 24. BD ( 1) C 11 - H 18 /152. RY*( 1) C 10 1.08 1.82 0.040 24. BD ( 1) C 11 - H 18 /172. RY*( 1) C 12 1.20 1.82 0.042 24. BD ( 1) C 11 - H 18 /302. BD*( 1) C 9 - C 10 4.48 1.17 0.065 24. BD ( 1) C 11 - H 18 /305. BD*( 1) C 10 - C 11 1.22 1.17 0.034 24. BD ( 1) C 11 - H 18 /308. BD*( 1) C 11 - C 12 1.16 1.17 0.033 24. BD ( 1) C 11 - H 18 /310. BD*( 1) C 12 - C 13 4.25 1.17 0.063 25. BD ( 1) C 12 - C 13 /162. RY*( 1) C 11 0.68 2.03 0.033 25. BD ( 1) C 12 - C 13 /163. RY*( 2) C 11 1.73 1.43 0.045 25. BD ( 1) C 12 - C 13 /192. RY*( 1) C 14 0.65 2.04 0.033 25. BD ( 1) C 12 - C 13 /193. RY*( 2) C 14 1.75 1.48 0.046 25. BD ( 1) C 12 - C 13 /308. BD*( 1) C 11 - C 12 3.97 1.39 0.066 25. BD ( 1) C 12 - C 13 /309. BD*( 1) C 11 - H 18 2.96 1.17 0.053 25. BD ( 1) C 12 - C 13 /312. BD*( 1) C 12 - H 17 1.46 1.17 0.037 25. BD ( 1) C 12 - C 13 /313. BD*( 1) C 13 - C 14 4.11 1.39 0.067 25. BD ( 1) C 12 - C 13 /314. BD*( 1) C 13 - H 16 1.48 1.17 0.037 25. BD ( 1) C 12 - C 13 /315. BD*( 1) C 14 - H 15 3.04 1.16 0.053 26. BD ( 2) C 12 - C 13 /165. RY*( 4) C 11 2.01 1.06 0.045 26. BD ( 2) C 12 - C 13 /175. RY*( 4) C 12 0.52 1.06 0.023 26. BD ( 2) C 12 - C 13 /194. RY*( 3) C 14 0.53 1.12 0.024 26. BD ( 2) C 12 - C 13 /195. RY*( 4) C 14 0.82 2.07 0.040 26. BD ( 2) C 12 - C 13 /304. BD*( 2) C 9 - C 14 22.38 0.31 0.074 26. BD ( 2) C 12 - C 13 /306. BD*( 2) C 10 - C 11 22.03 0.31 0.074 27. BD ( 1) C 12 - H 17 /162. RY*( 1) C 11 1.20 1.81 0.042 27. BD ( 1) C 12 - H 17 /182. RY*( 1) C 13 1.20 1.81 0.042 27. BD ( 1) C 12 - H 17 /305. BD*( 1) C 10 - C 11 4.25 1.17 0.063 27. BD ( 1) C 12 - H 17 /308. BD*( 1) C 11 - C 12 1.15 1.17 0.033 27. BD ( 1) C 12 - H 17 /310. BD*( 1) C 12 - C 13 1.17 1.17 0.033 27. BD ( 1) C 12 - H 17 /313. BD*( 1) C 13 - C 14 4.28 1.17 0.063 28. BD ( 1) C 13 - C 14 /143. RY*( 2) C 9 2.80 1.83 0.064 28. BD ( 1) C 13 - C 14 /172. RY*( 1) C 12 0.74 2.04 0.035 28. BD ( 1) C 13 - C 14 /173. RY*( 2) C 12 1.60 1.43 0.043 28. BD ( 1) C 13 - C 14 /299. BD*( 1) C 8 - C 9 4.41 1.14 0.063 28. BD ( 1) C 13 - C 14 /303. BD*( 1) C 9 - C 14 4.86 1.38 0.073 28. BD ( 1) C 13 - C 14 /310. BD*( 1) C 12 - C 13 4.02 1.39 0.067 28. BD ( 1) C 13 - C 14 /312. BD*( 1) C 12 - H 17 2.92 1.17 0.052 28. BD ( 1) C 13 - C 14 /314. BD*( 1) C 13 - H 16 1.44 1.17 0.037 28. BD ( 1) C 13 - C 14 /315. BD*( 1) C 14 - H 15 1.55 1.16 0.038 29. BD ( 1) C 13 - H 16 /172. RY*( 1) C 12 1.19 1.82 0.042 29. BD ( 1) C 13 - H 16 /192. RY*( 1) C 14 1.12 1.83 0.041 29. BD ( 1) C 13 - H 16 /303. BD*( 1) C 9 - C 14 4.53 1.17 0.065 29. BD ( 1) C 13 - H 16 /308. BD*( 1) C 11 - C 12 4.22 1.17 0.063 29. BD ( 1) C 13 - H 16 /310. BD*( 1) C 12 - C 13 1.18 1.17 0.033 29. BD ( 1) C 13 - H 16 /313. BD*( 1) C 13 - C 14 1.18 1.17 0.033 30. BD ( 1) C 14 - H 15 /142. RY*( 1) C 9 1.58 1.81 0.048 30. BD ( 1) C 14 - H 15 /182. RY*( 1) C 13 1.26 1.82 0.043 30. BD ( 1) C 14 - H 15 /302. BD*( 1) C 9 - C 10 4.85 1.17 0.067 30. BD ( 1) C 14 - H 15 /303. BD*( 1) C 9 - C 14 1.48 1.17 0.037 30. BD ( 1) C 14 - H 15 /310. BD*( 1) C 12 - C 13 4.12 1.18 0.062 30. BD ( 1) C 14 - H 15 /313. BD*( 1) C 13 - C 14 1.21 1.18 0.034 31. BD ( 1) O 22 - C 23 / 71. RY*( 1) C 1 0.95 1.68 0.036 31. BD ( 1) O 22 - C 23 / 72. RY*( 2) C 1 0.93 2.10 0.040 31. BD ( 1) O 22 - C 23 /269. RY*( 1) C 28 0.73 2.19 0.036 31. BD ( 1) O 22 - C 23 /288. BD*( 1) C 1 - H 34 0.72 1.28 0.027 31. BD ( 1) O 22 - C 23 /317. BD*( 1) C 23 - C 24 1.10 1.52 0.037 31. BD ( 1) O 22 - C 23 /319. BD*( 1) C 23 - C 28 0.86 1.53 0.033 31. BD ( 1) O 22 - C 23 /320. BD*( 1) C 24 - C 25 1.32 1.55 0.041 31. BD ( 1) O 22 - C 23 /327. BD*( 1) C 27 - C 28 1.57 1.55 0.044 32. BD ( 1) C 23 - C 24 /239. RY*( 1) C 25 0.89 2.03 0.038 32. BD ( 1) C 23 - C 24 /240. RY*( 2) C 25 1.72 1.45 0.045 32. BD ( 1) C 23 - C 24 /269. RY*( 1) C 28 0.94 2.04 0.039 32. BD ( 1) C 23 - C 24 /270. RY*( 2) C 28 0.89 1.53 0.033 32. BD ( 1) C 23 - C 24 /319. BD*( 1) C 23 - C 28 5.34 1.37 0.076 32. BD ( 1) C 23 - C 24 /320. BD*( 1) C 24 - C 25 4.45 1.40 0.071 32. BD ( 1) C 23 - C 24 /321. BD*( 1) C 24 - H 33 1.60 1.17 0.039 32. BD ( 1) C 23 - C 24 /324. BD*( 1) C 25 - H 32 2.36 1.18 0.047 32. BD ( 1) C 23 - C 24 /330. BD*( 1) C 28 - H 29 3.01 1.18 0.053 33. BD ( 2) C 23 - C 24 /210. RY*( 2) O 22 0.55 1.40 0.027 33. BD ( 2) C 23 - C 24 /241. RY*( 3) C 25 0.54 2.24 0.034 33. BD ( 2) C 23 - C 24 /242. RY*( 4) C 25 1.46 0.99 0.037 33. BD ( 2) C 23 - C 24 /271. RY*( 3) C 28 2.14 1.00 0.045 33. BD ( 2) C 23 - C 24 /323. BD*( 2) C 25 - C 26 22.79 0.32 0.077 33. BD ( 2) C 23 - C 24 /328. BD*( 2) C 27 - C 28 20.64 0.32 0.073 34. BD ( 1) C 23 - C 28 /209. RY*( 1) O 22 0.80 1.87 0.035 34. BD ( 1) C 23 - C 28 /229. RY*( 1) C 24 0.50 2.06 0.029 34. BD ( 1) C 23 - C 28 /230. RY*( 2) C 24 1.04 1.59 0.037 34. BD ( 1) C 23 - C 28 /259. RY*( 1) C 27 0.89 2.03 0.038 34. BD ( 1) C 23 - C 28 /260. RY*( 2) C 27 1.72 1.43 0.045 34. BD ( 1) C 23 - C 28 /287. BD*( 1) C 1 - O 22 2.58 1.01 0.046 34. BD ( 1) C 23 - C 28 /316. BD*( 1) O 22 - C 23 0.79 1.08 0.026 34. BD ( 1) C 23 - C 28 /317. BD*( 1) C 23 - C 24 5.20 1.36 0.075 34. BD ( 1) C 23 - C 28 /321. BD*( 1) C 24 - H 33 3.34 1.17 0.056 34. BD ( 1) C 23 - C 28 /327. BD*( 1) C 27 - C 28 4.04 1.39 0.067 34. BD ( 1) C 23 - C 28 /329. BD*( 1) C 27 - H 30 2.43 1.17 0.048 34. BD ( 1) C 23 - C 28 /330. BD*( 1) C 28 - H 29 1.44 1.17 0.037 35. BD ( 1) C 24 - C 25 /219. RY*( 1) C 23 0.75 1.69 0.032 35. BD ( 1) C 24 - C 25 /220. RY*( 2) C 23 1.75 1.95 0.052 35. BD ( 1) C 24 - C 25 /249. RY*( 1) C 26 0.71 2.04 0.034 35. BD ( 1) C 24 - C 25 /250. RY*( 2) C 26 1.60 1.42 0.043 35. BD ( 1) C 24 - C 25 /316. BD*( 1) O 22 - C 23 5.38 1.08 0.068 35. BD ( 1) C 24 - C 25 /317. BD*( 1) C 23 - C 24 4.74 1.36 0.072 35. BD ( 1) C 24 - C 25 /321. BD*( 1) C 24 - H 33 1.72 1.16 0.040 35. BD ( 1) C 24 - C 25 /322. BD*( 1) C 25 - C 26 4.04 1.39 0.067 35. BD ( 1) C 24 - C 25 /324. BD*( 1) C 25 - H 32 1.37 1.17 0.036 35. BD ( 1) C 24 - C 25 /326. BD*( 1) C 26 - H 31 3.04 1.17 0.053 36. BD ( 1) C 24 - H 33 /219. RY*( 1) C 23 0.72 1.47 0.029 36. BD ( 1) C 24 - H 33 /220. RY*( 2) C 23 0.68 1.74 0.031 36. BD ( 1) C 24 - H 33 /239. RY*( 1) C 25 1.40 1.81 0.045 36. BD ( 1) C 24 - H 33 /316. BD*( 1) O 22 - C 23 0.81 0.87 0.024 36. BD ( 1) C 24 - H 33 /317. BD*( 1) C 23 - C 24 1.02 1.15 0.031 36. BD ( 1) C 24 - H 33 /319. BD*( 1) C 23 - C 28 4.27 1.15 0.063 36. BD ( 1) C 24 - H 33 /320. BD*( 1) C 24 - C 25 1.22 1.18 0.034 36. BD ( 1) C 24 - H 33 /322. BD*( 1) C 25 - C 26 4.50 1.18 0.065 37. BD ( 1) C 25 - C 26 /229. RY*( 1) C 24 1.05 2.06 0.042 37. BD ( 1) C 25 - C 26 /230. RY*( 2) C 24 1.36 1.58 0.042 37. BD ( 1) C 25 - C 26 /259. RY*( 1) C 27 0.69 2.03 0.034 37. BD ( 1) C 25 - C 26 /260. RY*( 2) C 27 1.75 1.42 0.045 37. BD ( 1) C 25 - C 26 /320. BD*( 1) C 24 - C 25 3.99 1.38 0.066 37. BD ( 1) C 25 - C 26 /321. BD*( 1) C 24 - H 33 2.80 1.16 0.051 37. BD ( 1) C 25 - C 26 /324. BD*( 1) C 25 - H 32 1.48 1.16 0.037 37. BD ( 1) C 25 - C 26 /325. BD*( 1) C 26 - C 27 4.01 1.39 0.067 37. BD ( 1) C 25 - C 26 /326. BD*( 1) C 26 - H 31 1.54 1.16 0.038 37. BD ( 1) C 25 - C 26 /329. BD*( 1) C 27 - H 30 3.13 1.16 0.054 38. BD ( 2) C 25 - C 26 /231. RY*( 3) C 24 1.96 1.01 0.043 38. BD ( 2) C 25 - C 26 /262. RY*( 4) C 27 1.57 0.98 0.038 38. BD ( 2) C 25 - C 26 /318. BD*( 2) C 23 - C 24 21.27 0.30 0.072 38. BD ( 2) C 25 - C 26 /328. BD*( 2) C 27 - C 28 23.66 0.31 0.076 39. BD ( 1) C 25 - H 32 /229. RY*( 1) C 24 1.17 1.84 0.042 39. BD ( 1) C 25 - H 32 /249. RY*( 1) C 26 1.20 1.82 0.042 39. BD ( 1) C 25 - H 32 /317. BD*( 1) C 23 - C 24 4.85 1.14 0.067 39. BD ( 1) C 25 - H 32 /320. BD*( 1) C 24 - C 25 1.30 1.17 0.035 39. BD ( 1) C 25 - H 32 /322. BD*( 1) C 25 - C 26 1.12 1.17 0.032 39. BD ( 1) C 25 - H 32 /325. BD*( 1) C 26 - C 27 4.12 1.18 0.062 40. BD ( 1) C 26 - C 27 /239. RY*( 1) C 25 0.66 2.02 0.033 40. BD ( 1) C 26 - C 27 /240. RY*( 2) C 25 1.78 1.44 0.045 40. BD ( 1) C 26 - C 27 /269. RY*( 1) C 28 0.53 2.02 0.029 40. BD ( 1) C 26 - C 27 /270. RY*( 2) C 28 2.15 1.52 0.051 40. BD ( 1) C 26 - C 27 /322. BD*( 1) C 25 - C 26 3.98 1.39 0.066 40. BD ( 1) C 26 - C 27 /324. BD*( 1) C 25 - H 32 3.06 1.16 0.053 40. BD ( 1) C 26 - C 27 /326. BD*( 1) C 26 - H 31 1.51 1.17 0.038 40. BD ( 1) C 26 - C 27 /327. BD*( 1) C 27 - C 28 3.99 1.39 0.067 40. BD ( 1) C 26 - C 27 /329. BD*( 1) C 27 - H 30 1.51 1.17 0.038 40. BD ( 1) C 26 - C 27 /330. BD*( 1) C 28 - H 29 2.88 1.16 0.052 41. BD ( 1) C 26 - H 31 /239. RY*( 1) C 25 1.20 1.80 0.042 41. BD ( 1) C 26 - H 31 /259. RY*( 1) C 27 1.19 1.81 0.042 41. BD ( 1) C 26 - H 31 /320. BD*( 1) C 24 - C 25 4.18 1.17 0.062 41. BD ( 1) C 26 - H 31 /322. BD*( 1) C 25 - C 26 1.23 1.17 0.034 41. BD ( 1) C 26 - H 31 /325. BD*( 1) C 26 - C 27 1.20 1.17 0.034 41. BD ( 1) C 26 - H 31 /327. BD*( 1) C 27 - C 28 4.16 1.17 0.062 42. BD ( 1) C 27 - C 28 /219. RY*( 1) C 23 2.66 1.69 0.060 42. BD ( 1) C 27 - C 28 /249. RY*( 1) C 26 0.74 2.04 0.035 42. BD ( 1) C 27 - C 28 /250. RY*( 2) C 26 1.61 1.42 0.043 42. BD ( 1) C 27 - C 28 /316. BD*( 1) O 22 - C 23 4.51 1.08 0.062 42. BD ( 1) C 27 - C 28 /319. BD*( 1) C 23 - C 28 4.20 1.36 0.068 42. BD ( 1) C 27 - C 28 /325. BD*( 1) C 26 - C 27 4.06 1.39 0.067 42. BD ( 1) C 27 - C 28 /326. BD*( 1) C 26 - H 31 3.12 1.17 0.054 42. BD ( 1) C 27 - C 28 /329. BD*( 1) C 27 - H 30 1.38 1.17 0.036 42. BD ( 1) C 27 - C 28 /330. BD*( 1) C 28 - H 29 1.67 1.17 0.039 43. BD ( 2) C 27 - C 28 /224. RY*( 6) C 23 0.58 2.20 0.034 43. BD ( 2) C 27 - C 28 /251. RY*( 3) C 26 1.09 1.00 0.032 43. BD ( 2) C 27 - C 28 /252. RY*( 4) C 26 0.61 2.20 0.036 43. BD ( 2) C 27 - C 28 /271. RY*( 3) C 28 0.52 1.00 0.022 43. BD ( 2) C 27 - C 28 /318. BD*( 2) C 23 - C 24 22.26 0.30 0.075 43. BD ( 2) C 27 - C 28 /323. BD*( 2) C 25 - C 26 20.10 0.31 0.072 44. BD ( 1) C 27 - H 30 /249. RY*( 1) C 26 1.20 1.82 0.042 44. BD ( 1) C 27 - H 30 /269. RY*( 1) C 28 1.14 1.81 0.041 44. BD ( 1) C 27 - H 30 /319. BD*( 1) C 23 - C 28 4.82 1.15 0.066 44. BD ( 1) C 27 - H 30 /322. BD*( 1) C 25 - C 26 4.09 1.17 0.062 44. BD ( 1) C 27 - H 30 /325. BD*( 1) C 26 - C 27 1.17 1.18 0.033 44. BD ( 1) C 27 - H 30 /327. BD*( 1) C 27 - C 28 1.34 1.18 0.035 45. BD ( 1) C 28 - H 29 /220. RY*( 2) C 23 0.87 1.73 0.035 45. BD ( 1) C 28 - H 29 /259. RY*( 1) C 27 1.21 1.81 0.042 45. BD ( 1) C 28 - H 29 /316. BD*( 1) O 22 - C 23 1.27 0.86 0.030 45. BD ( 1) C 28 - H 29 /317. BD*( 1) C 23 - C 24 4.74 1.14 0.066 45. BD ( 1) C 28 - H 29 /319. BD*( 1) C 23 - C 28 0.87 1.14 0.028 45. BD ( 1) C 28 - H 29 /325. BD*( 1) C 26 - C 27 4.54 1.17 0.065 45. BD ( 1) C 28 - H 29 /327. BD*( 1) C 27 - C 28 1.22 1.17 0.034 46. CR ( 1) C 1 / 81. RY*( 1) C 2 0.56 11.28 0.071 46. CR ( 1) C 1 / 84. RY*( 4) C 2 0.83 11.20 0.086 46. CR ( 1) C 1 /287. BD*( 1) C 1 - O 22 0.95 10.44 0.089 46. CR ( 1) C 1 /290. BD*( 1) C 2 - N 3 0.82 10.60 0.084 46. CR ( 1) C 1 /291. BD*( 1) C 2 - C 6 0.74 10.80 0.080 46. CR ( 1) C 1 /316. BD*( 1) O 22 - C 23 0.98 10.51 0.091 47. CR ( 1) C 2 / 74. RY*( 4) C 1 0.85 10.91 0.086 47. CR ( 1) C 2 /122. RY*( 2) C 6 1.81 10.96 0.126 47. CR ( 1) C 2 /291. BD*( 1) C 2 - C 6 1.54 10.73 0.116 47. CR ( 1) C 2 /294. BD*( 1) N 3 - C 8 1.11 10.43 0.097 47. CR ( 1) C 2 /298. BD*( 1) C 6 - H 7 1.12 10.53 0.098 48. CR ( 1) N 3 / 82. RY*( 2) C 2 1.86 15.22 0.150 48. CR ( 1) N 3 /102. RY*( 2) N 4 0.81 15.26 0.099 48. CR ( 1) N 3 /134. RY*( 3) C 8 0.52 15.59 0.081 48. CR ( 1) N 3 /286. BD*( 1) C 1 - C 2 0.88 14.64 0.102 48. CR ( 1) N 3 /290. BD*( 1) C 2 - N 3 0.61 14.69 0.086 49. CR ( 1) N 4 /111. RY*( 1) N 5 1.11 15.20 0.116 49. CR ( 1) N 4 /112. RY*( 2) N 5 0.57 15.18 0.083 49. CR ( 1) N 4 /290. BD*( 1) C 2 - N 3 0.60 14.66 0.084 49. CR ( 1) N 4 /294. BD*( 1) N 3 - C 8 0.65 14.55 0.087 49. CR ( 1) N 4 /297. BD*( 1) N 5 - C 6 1.11 14.86 0.115 50. CR ( 1) N 5 /101. RY*( 1) N 4 1.15 15.20 0.118 50. CR ( 1) N 5 /121. RY*( 1) C 6 2.95 15.14 0.189 50. CR ( 1) N 5 /298. BD*( 1) C 6 - H 7 0.67 14.59 0.089 51. CR ( 1) C 6 / 81. RY*( 1) C 2 1.12 11.18 0.100 51. CR ( 1) C 6 / 83. RY*( 3) C 2 1.38 10.97 0.110 51. CR ( 1) C 6 /112. RY*( 2) N 5 1.27 11.01 0.106 51. CR ( 1) C 6 /286. BD*( 1) C 1 - C 2 1.60 10.45 0.116 51. CR ( 1) C 6 /291. BD*( 1) C 2 - C 6 1.10 10.69 0.098 51. CR ( 1) C 6 /295. BD*( 1) N 4 - N 5 0.67 10.62 0.076 52. CR ( 1) C 8 /142. RY*( 1) C 9 0.74 11.41 0.082 52. CR ( 1) C 8 /290. BD*( 1) C 2 - N 3 0.78 10.57 0.082 52. CR ( 1) C 8 /302. BD*( 1) C 9 - C 10 0.63 10.77 0.074 52. CR ( 1) C 8 /303. BD*( 1) C 9 - C 14 0.67 10.77 0.076 53. CR ( 1) C 9 /133. RY*( 2) C 8 0.73 10.82 0.079 53. CR ( 1) C 9 /153. RY*( 2) C 10 1.77 10.82 0.124 53. CR ( 1) C 9 /193. RY*( 2) C 14 1.72 10.79 0.122 53. CR ( 1) C 9 /302. BD*( 1) C 9 - C 10 0.80 10.69 0.083 53. CR ( 1) C 9 /303. BD*( 1) C 9 - C 14 0.80 10.69 0.083 53. CR ( 1) C 9 /305. BD*( 1) C 10 - C 11 0.85 10.69 0.085 53. CR ( 1) C 9 /307. BD*( 1) C 10 - H 19 0.77 10.47 0.080 53. CR ( 1) C 9 /313. BD*( 1) C 13 - C 14 0.85 10.69 0.086 53. CR ( 1) C 9 /315. BD*( 1) C 14 - H 15 0.80 10.46 0.082 54. CR ( 1) C 10 /143. RY*( 2) C 9 2.76 11.13 0.157 54. CR ( 1) C 10 /163. RY*( 2) C 11 2.04 10.73 0.132 54. CR ( 1) C 10 /299. BD*( 1) C 8 - C 9 1.11 10.43 0.097 54. CR ( 1) C 10 /302. BD*( 1) C 9 - C 10 0.77 10.68 0.081 54. CR ( 1) C 10 /303. BD*( 1) C 9 - C 14 1.09 10.68 0.097 54. CR ( 1) C 10 /305. BD*( 1) C 10 - C 11 0.59 10.69 0.071 54. CR ( 1) C 10 /308. BD*( 1) C 11 - C 12 0.88 10.68 0.087 54. CR ( 1) C 10 /309. BD*( 1) C 11 - H 18 0.78 10.47 0.081 55. CR ( 1) C 11 /153. RY*( 2) C 10 1.38 10.82 0.109 55. CR ( 1) C 11 /156. RY*( 5) C 10 0.66 11.19 0.077 55. CR ( 1) C 11 /173. RY*( 2) C 12 1.89 10.73 0.127 55. CR ( 1) C 11 /302. BD*( 1) C 9 - C 10 1.02 10.68 0.094 55. CR ( 1) C 11 /305. BD*( 1) C 10 - C 11 0.64 10.69 0.074 55. CR ( 1) C 11 /307. BD*( 1) C 10 - H 19 0.80 10.47 0.082 55. CR ( 1) C 11 /308. BD*( 1) C 11 - C 12 0.62 10.69 0.073 55. CR ( 1) C 11 /310. BD*( 1) C 12 - C 13 0.88 10.69 0.087 55. CR ( 1) C 11 /312. BD*( 1) C 12 - H 17 0.80 10.47 0.082 56. CR ( 1) C 12 /163. RY*( 2) C 11 1.76 10.73 0.123 56. CR ( 1) C 12 /166. RY*( 5) C 11 0.56 11.23 0.071 56. CR ( 1) C 12 /183. RY*( 2) C 13 1.73 10.73 0.122 56. CR ( 1) C 12 /186. RY*( 5) C 13 0.53 11.22 0.069 56. CR ( 1) C 12 /305. BD*( 1) C 10 - C 11 0.88 10.69 0.087 56. CR ( 1) C 12 /308. BD*( 1) C 11 - C 12 0.62 10.69 0.073 56. CR ( 1) C 12 /309. BD*( 1) C 11 - H 18 0.81 10.47 0.082 56. CR ( 1) C 12 /310. BD*( 1) C 12 - C 13 0.61 10.69 0.072 56. CR ( 1) C 12 /313. BD*( 1) C 13 - C 14 0.90 10.69 0.088 56. CR ( 1) C 12 /314. BD*( 1) C 13 - H 16 0.82 10.47 0.083 57. CR ( 1) C 13 /173. RY*( 2) C 12 1.90 10.73 0.127 57. CR ( 1) C 13 /193. RY*( 2) C 14 1.63 10.78 0.118 57. CR ( 1) C 13 /303. BD*( 1) C 9 - C 14 1.02 10.68 0.094 57. CR ( 1) C 13 /308. BD*( 1) C 11 - C 12 0.88 10.69 0.087 57. CR ( 1) C 13 /310. BD*( 1) C 12 - C 13 0.61 10.69 0.072 57. CR ( 1) C 13 /312. BD*( 1) C 12 - H 17 0.80 10.47 0.082 57. CR ( 1) C 13 /313. BD*( 1) C 13 - C 14 0.64 10.69 0.074 57. CR ( 1) C 13 /315. BD*( 1) C 14 - H 15 0.84 10.46 0.084 58. CR ( 1) C 14 /142. RY*( 1) C 9 1.63 11.32 0.121 58. CR ( 1) C 14 /143. RY*( 2) C 9 0.87 11.13 0.088 58. CR ( 1) C 14 /183. RY*( 2) C 13 2.03 10.73 0.132 58. CR ( 1) C 14 /299. BD*( 1) C 8 - C 9 1.14 10.44 0.098 58. CR ( 1) C 14 /302. BD*( 1) C 9 - C 10 1.10 10.68 0.097 58. CR ( 1) C 14 /303. BD*( 1) C 9 - C 14 0.78 10.68 0.082 58. CR ( 1) C 14 /310. BD*( 1) C 12 - C 13 0.88 10.69 0.087 58. CR ( 1) C 14 /313. BD*( 1) C 13 - C 14 0.58 10.69 0.071 58. CR ( 1) C 14 /314. BD*( 1) C 13 - H 16 0.77 10.47 0.080 59. CR ( 1) O 22 / 71. RY*( 1) C 1 1.41 19.78 0.149 59. CR ( 1) O 22 /219. RY*( 1) C 23 1.13 19.94 0.134 59. CR ( 1) O 22 /220. RY*( 2) C 23 0.75 20.21 0.110 59. CR ( 1) O 22 /317. BD*( 1) C 23 - C 24 0.69 19.62 0.105 60. CR ( 1) C 23 /230. RY*( 2) C 24 1.37 10.96 0.109 60. CR ( 1) C 23 /270. RY*( 2) C 28 1.80 10.90 0.125 60. CR ( 1) C 23 /287. BD*( 1) C 1 - O 22 0.99 10.38 0.091 60. CR ( 1) C 23 /316. BD*( 1) O 22 - C 23 1.93 10.45 0.128 60. CR ( 1) C 23 /317. BD*( 1) C 23 - C 24 1.27 10.73 0.105 60. CR ( 1) C 23 /319. BD*( 1) C 23 - C 28 1.42 10.74 0.111 60. CR ( 1) C 23 /320. BD*( 1) C 24 - C 25 0.86 10.76 0.086 60. CR ( 1) C 23 /321. BD*( 1) C 24 - H 33 0.83 10.54 0.084 60. CR ( 1) C 23 /327. BD*( 1) C 27 - C 28 0.91 10.76 0.088 60. CR ( 1) C 23 /330. BD*( 1) C 28 - H 29 0.73 10.54 0.078 61. CR ( 1) C 24 /219. RY*( 1) C 23 2.86 10.99 0.158 61. CR ( 1) C 24 /240. RY*( 2) C 25 2.16 10.74 0.136 61. CR ( 1) C 24 /316. BD*( 1) O 22 - C 23 1.25 10.38 0.103 61. CR ( 1) C 24 /319. BD*( 1) C 23 - C 28 0.93 10.66 0.090 61. CR ( 1) C 24 /320. BD*( 1) C 24 - C 25 0.68 10.69 0.076 61. CR ( 1) C 24 /322. BD*( 1) C 25 - C 26 0.92 10.69 0.089 61. CR ( 1) C 24 /324. BD*( 1) C 25 - H 32 0.75 10.47 0.080 62. CR ( 1) C 25 /230. RY*( 2) C 24 1.72 10.88 0.122 62. CR ( 1) C 25 /233. RY*( 5) C 24 0.50 11.16 0.067 62. CR ( 1) C 25 /250. RY*( 2) C 26 1.86 10.72 0.126 62. CR ( 1) C 25 /317. BD*( 1) C 23 - C 24 1.17 10.66 0.101 62. CR ( 1) C 25 /320. BD*( 1) C 24 - C 25 0.58 10.69 0.071 62. CR ( 1) C 25 /321. BD*( 1) C 24 - H 33 0.74 10.47 0.079 62. CR ( 1) C 25 /322. BD*( 1) C 25 - C 26 0.65 10.69 0.075 62. CR ( 1) C 25 /325. BD*( 1) C 26 - C 27 0.84 10.69 0.085 62. CR ( 1) C 25 /326. BD*( 1) C 26 - H 31 0.85 10.47 0.085 63. CR ( 1) C 26 /240. RY*( 2) C 25 1.65 10.73 0.119 63. CR ( 1) C 26 /243. RY*( 5) C 25 0.62 11.21 0.074 63. CR ( 1) C 26 /260. RY*( 2) C 27 1.78 10.72 0.123 63. CR ( 1) C 26 /263. RY*( 5) C 27 0.59 11.19 0.072 63. CR ( 1) C 26 /320. BD*( 1) C 24 - C 25 0.88 10.68 0.087 63. CR ( 1) C 26 /322. BD*( 1) C 25 - C 26 0.63 10.68 0.074 63. CR ( 1) C 26 /324. BD*( 1) C 25 - H 32 0.81 10.46 0.082 63. CR ( 1) C 26 /325. BD*( 1) C 26 - C 27 0.67 10.69 0.076 63. CR ( 1) C 26 /327. BD*( 1) C 27 - C 28 0.86 10.68 0.086 63. CR ( 1) C 26 /329. BD*( 1) C 27 - H 30 0.83 10.46 0.084 64. CR ( 1) C 27 /250. RY*( 2) C 26 1.91 10.72 0.128 64. CR ( 1) C 27 /269. RY*( 1) C 28 0.65 11.33 0.077 64. CR ( 1) C 27 /270. RY*( 2) C 28 1.37 10.82 0.109 64. CR ( 1) C 27 /319. BD*( 1) C 23 - C 28 1.13 10.66 0.099 64. CR ( 1) C 27 /322. BD*( 1) C 25 - C 26 0.83 10.69 0.085 64. CR ( 1) C 27 /325. BD*( 1) C 26 - C 27 0.68 10.69 0.076 64. CR ( 1) C 27 /326. BD*( 1) C 26 - H 31 0.84 10.47 0.084 64. CR ( 1) C 27 /327. BD*( 1) C 27 - C 28 0.59 10.69 0.071 64. CR ( 1) C 27 /330. BD*( 1) C 28 - H 29 0.73 10.47 0.078 65. CR ( 1) C 28 /219. RY*( 1) C 23 0.74 10.98 0.081 65. CR ( 1) C 28 /220. RY*( 2) C 23 1.57 11.25 0.119 65. CR ( 1) C 28 /260. RY*( 2) C 27 2.03 10.73 0.132 65. CR ( 1) C 28 /316. BD*( 1) O 22 - C 23 1.05 10.38 0.094 65. CR ( 1) C 28 /317. BD*( 1) C 23 - C 24 1.09 10.66 0.097 65. CR ( 1) C 28 /325. BD*( 1) C 26 - C 27 0.91 10.69 0.088 65. CR ( 1) C 28 /327. BD*( 1) C 27 - C 28 0.66 10.69 0.075 65. CR ( 1) C 28 /329. BD*( 1) C 27 - H 30 0.77 10.47 0.081 66. LP ( 1) N 3 / 82. RY*( 2) C 2 1.24 1.31 0.040 66. LP ( 1) N 3 / 85. RY*( 5) C 2 0.86 2.25 0.044 66. LP ( 1) N 3 /102. RY*( 2) N 4 0.53 1.35 0.026 66. LP ( 1) N 3 /103. RY*( 3) N 4 1.56 1.26 0.044 66. LP ( 1) N 3 /133. RY*( 2) C 8 0.74 1.11 0.028 66. LP ( 1) N 3 /134. RY*( 3) C 8 0.75 1.68 0.035 66. LP ( 1) N 3 /291. BD*( 1) C 2 - C 6 0.73 0.97 0.026 66. LP ( 1) N 3 /292. BD*( 2) C 2 - C 6 21.80 0.37 0.082 66. LP ( 1) N 3 /294. BD*( 1) N 3 - C 8 0.63 0.67 0.020 66. LP ( 1) N 3 /295. BD*( 1) N 4 - N 5 1.11 0.90 0.031 66. LP ( 1) N 3 /296. BD*( 2) N 4 - N 5 22.10 0.32 0.075 66. LP ( 1) N 3 /299. BD*( 1) C 8 - C 9 1.61 0.73 0.034 66. LP ( 1) N 3 /301. BD*( 1) C 8 - H 21 6.03 0.72 0.065 67. LP ( 1) N 4 / 91. RY*( 1) N 3 0.91 1.58 0.034 67. LP ( 1) N 4 / 92. RY*( 2) N 3 1.15 1.70 0.040 67. LP ( 1) N 4 /111. RY*( 1) N 5 3.52 1.42 0.064 67. LP ( 1) N 4 /290. BD*( 1) C 2 - N 3 5.18 0.88 0.060 67. LP ( 1) N 4 /297. BD*( 1) N 5 - C 6 6.96 1.08 0.078 68. LP ( 1) N 5 /101. RY*( 1) N 4 3.47 1.42 0.064 68. LP ( 1) N 5 /121. RY*( 1) C 6 4.46 1.36 0.071 68. LP ( 1) N 5 /291. BD*( 1) C 2 - C 6 8.01 1.01 0.081 68. LP ( 1) N 5 /293. BD*( 1) N 3 - N 4 14.75 0.70 0.091 68. LP ( 1) N 5 /298. BD*( 1) C 6 - H 7 2.49 0.81 0.041 69. LP ( 1) O 22 / 71. RY*( 1) C 1 1.90 1.34 0.045 69. LP ( 1) O 22 /219. RY*( 1) C 23 1.48 1.50 0.042 69. LP ( 1) O 22 /220. RY*( 2) C 23 1.12 1.77 0.040 69. LP ( 1) O 22 /222. RY*( 4) C 23 0.85 2.38 0.041 69. LP ( 1) O 22 /286. BD*( 1) C 1 - C 2 0.90 0.94 0.026 69. LP ( 1) O 22 /288. BD*( 1) C 1 - H 34 1.91 0.94 0.038 69. LP ( 1) O 22 /289. BD*( 1) C 1 - H 35 1.96 0.94 0.038 69. LP ( 1) O 22 /317. BD*( 1) C 23 - C 24 7.46 1.18 0.084 69. LP ( 1) O 22 /319. BD*( 1) C 23 - C 28 0.55 1.18 0.023 70. LP ( 2) O 22 / 71. RY*( 1) C 1 0.50 1.12 0.022 70. LP ( 2) O 22 / 73. RY*( 3) C 1 0.85 2.09 0.039 70. LP ( 2) O 22 /221. RY*( 3) C 23 1.83 2.27 0.060 70. LP ( 2) O 22 /223. RY*( 5) C 23 0.53 1.39 0.025 70. LP ( 2) O 22 /286. BD*( 1) C 1 - C 2 7.39 0.72 0.067 70. LP ( 2) O 22 /289. BD*( 1) C 1 - H 35 4.41 0.72 0.052 70. LP ( 2) O 22 /290. BD*( 1) C 2 - N 3 0.55 0.77 0.019 70. LP ( 2) O 22 /318. BD*( 2) C 23 - C 24 24.94 0.37 0.091 292. BD*( 2) C 2 - C 6 / 86. RY*( 6) C 2 0.71 1.95 0.088 292. BD*( 2) C 2 - C 6 /123. RY*( 3) C 6 0.77 1.04 0.067 292. BD*( 2) C 2 - C 6 /125. RY*( 5) C 6 0.83 1.71 0.089 292. BD*( 2) C 2 - C 6 /288. BD*( 1) C 1 - H 34 1.08 0.36 0.045 292. BD*( 2) C 2 - C 6 /289. BD*( 1) C 1 - H 35 0.71 0.36 0.036 292. BD*( 2) C 2 - C 6 /294. BD*( 1) N 3 - C 8 0.72 0.30 0.033 296. BD*( 2) N 4 - N 5 /103. RY*( 3) N 4 1.23 0.94 0.067 296. BD*( 2) N 4 - N 5 /104. RY*( 4) N 4 1.08 2.06 0.093 296. BD*( 2) N 4 - N 5 /113. RY*( 3) N 5 0.64 1.77 0.066 296. BD*( 2) N 4 - N 5 /114. RY*( 4) N 5 2.92 1.00 0.106 296. BD*( 2) N 4 - N 5 /123. RY*( 3) C 6 0.88 1.09 0.061 296. BD*( 2) N 4 - N 5 /292. BD*( 2) C 2 - C 6 63.03 0.05 0.086 296. BD*( 2) N 4 - N 5 /294. BD*( 1) N 3 - C 8 0.63 0.35 0.028 304. BD*( 2) C 9 - C 14 /144. RY*( 3) C 9 0.78 0.80 0.053 304. BD*( 2) C 9 - C 14 /154. RY*( 3) C 10 0.57 1.33 0.058 304. BD*( 2) C 9 - C 14 /194. RY*( 3) C 14 3.08 0.81 0.106 304. BD*( 2) C 9 - C 14 /294. BD*( 1) N 3 - C 8 1.92 0.30 0.049 304. BD*( 2) C 9 - C 14 /300. BD*( 1) C 8 - H 20 0.84 0.36 0.036 306. BD*( 2) C 10 - C 11 /155. RY*( 4) C 10 1.85 1.25 0.108 306. BD*( 2) C 10 - C 11 /164. RY*( 3) C 11 0.67 1.84 0.079 306. BD*( 2) C 10 - C 11 /165. RY*( 4) C 11 1.68 0.75 0.080 306. BD*( 2) C 10 - C 11 /175. RY*( 4) C 12 0.65 0.75 0.050 311. BD*( 2) C 12 - C 13 /165. RY*( 4) C 11 0.64 0.75 0.049 311. BD*( 2) C 12 - C 13 /174. RY*( 3) C 12 0.70 1.83 0.079 311. BD*( 2) C 12 - C 13 /175. RY*( 4) C 12 1.60 0.75 0.077 311. BD*( 2) C 12 - C 13 /185. RY*( 4) C 13 2.85 0.88 0.111 318. BD*( 2) C 23 - C 24 /221. RY*( 3) C 23 0.75 1.90 0.076 318. BD*( 2) C 23 - C 24 /223. RY*( 5) C 23 0.65 1.02 0.052 318. BD*( 2) C 23 - C 24 /231. RY*( 3) C 24 2.01 0.71 0.076 318. BD*( 2) C 23 - C 24 /232. RY*( 4) C 24 0.71 1.89 0.074 318. BD*( 2) C 23 - C 24 /271. RY*( 3) C 28 0.87 0.69 0.050 318. BD*( 2) C 23 - C 24 /323. BD*( 2) C 25 - C 26 306.53 0.01 0.091 318. BD*( 2) C 23 - C 24 /328. BD*( 2) C 27 - C 28 357.26 0.01 0.091 323. BD*( 2) C 25 - C 26 /231. RY*( 3) C 24 0.66 0.70 0.046 323. BD*( 2) C 25 - C 26 /242. RY*( 4) C 25 3.24 0.67 0.101 323. BD*( 2) C 25 - C 26 /251. RY*( 3) C 26 3.43 0.69 0.105 328. BD*( 2) C 27 - C 28 /262. RY*( 4) C 27 3.12 0.67 0.099 328. BD*( 2) C 27 - C 28 /271. RY*( 3) C 28 1.77 0.68 0.076 328. BD*( 2) C 27 - C 28 /272. RY*( 4) C 28 0.68 1.87 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C16H15N3O) 1. BD ( 1) C 1 - C 2 1.98381 -0.66613 291(g),293(v),297(v),91(v) 290(g),121(v),122(v),288(g) 210(v) 2. BD ( 1) C 1 - O 22 1.98942 -0.83366 290(v),319(v),219(v) 3. BD ( 1) C 1 - H 34 1.96847 -0.52038 292(v),316(v),291(v),209(v) 4. BD ( 1) C 1 - H 35 1.98125 -0.52604 291(v),292(v),83(v) 5. BD ( 1) C 2 - N 3 1.98030 -0.80999 298(v),132(v),294(g),291(g) 101(v),300(v),286(g),287(v) 121(v),297(v) 6. BD ( 1) C 2 - C 6 1.97676 -0.73930 294(v),286(g),298(g),297(g) 111(v),290(g),71(v),293(v) 91(v),289(v),92(v) 7. BD ( 2) C 2 - C 6 1.77116 -0.27767 296(v),288(v),294(v),289(v) 114(v),113(v) 8. BD ( 1) N 3 - N 4 1.98202 -0.80961 286(v),112(v),299(v),290(g) 133(v),294(g),83(v),81(v) 298(r) 9. BD ( 1) N 3 - C 8 1.96170 -0.76380 81(v),290(g),292(v),296(v) 304(v),303(v),295(v),291(v) 103(v),144(v),101(v),299(g) 10. BD ( 1) N 4 - N 5 1.98629 -0.94543 298(v),122(v),294(v),297(g) 93(v),286(r) 11. BD ( 2) N 4 - N 5 1.89739 -0.35255 292(v),123(v),294(v) 12. BD ( 1) N 5 - C 6 1.98674 -0.88807 286(v),291(g),102(v),298(g) 82(v),290(v) 13. BD ( 1) C 6 - H 7 1.97813 -0.52621 295(v),290(v),291(g),81(v) 297(g),111(v),112(v) 14. BD ( 1) C 8 - C 9 1.97251 -0.63672 293(v),303(g),302(g),313(v) 305(v),192(v),152(v),300(g) 91(v) 15. BD ( 1) C 8 - H 20 1.97233 -0.51190 290(v),304(v),303(v),299(g) 144(v),92(v) 16. BD ( 1) C 8 - H 21 1.98462 -0.52545 302(v),143(v) 17. BD ( 1) C 9 - C 10 1.96789 -0.73085 303(g),305(g),315(v),309(v) 299(g),163(v),307(g),132(v) 162(v),301(v),193(v),192(v) 18. BD ( 1) C 9 - C 14 1.96927 -0.73417 302(g),313(g),307(v),314(v) 299(g),183(v),315(g),182(v) 132(v),152(v),153(v),294(v) 19. BD ( 2) C 9 - C 14 1.67095 -0.26754 311(v),306(v),294(v),300(v) 154(v),184(v),185(v) 20. BD ( 1) C 10 - C 11 1.97386 -0.73016 302(g),299(v),308(g),312(v) 142(v),173(v),307(g),309(g) 172(v),143(v) 21. BD ( 2) C 10 - C 11 1.66442 -0.26327 304(v),311(v),175(v),144(v) 154(g),165(g) 22. BD ( 1) C 10 - H 19 1.97739 -0.51354 303(v),308(v),302(g),162(v) 305(g),142(v),143(v) 23. BD ( 1) C 11 - C 12 1.97541 -0.73054 305(g),310(g),314(v),307(v) 153(v),183(v),312(g),309(g) 182(v),152(v) 24. BD ( 1) C 11 - H 18 1.97884 -0.51535 302(v),310(v),305(g),172(v) 308(g),152(v) 25. BD ( 1) C 12 - C 13 1.97508 -0.73041 313(g),308(g),315(v),309(v) 193(v),163(v),314(g),312(g) 162(v),192(v) 26. BD ( 2) C 12 - C 13 1.66122 -0.26242 304(v),306(v),165(v),195(v) 194(v),175(g) 27. BD ( 1) C 12 - H 17 1.97879 -0.51510 313(v),305(v),162(v),182(v) 310(g),308(g) 28. BD ( 1) C 13 - C 14 1.97392 -0.73137 303(g),299(v),310(g),312(v) 143(v),173(v),315(g),314(g) 172(v) 29. BD ( 1) C 13 - H 16 1.97869 -0.51590 303(v),308(v),172(v),310(g) 313(g),192(v) 30. BD ( 1) C 14 - H 15 1.97804 -0.51948 302(v),310(v),142(v),303(g) 182(v),313(g) 31. BD ( 1) O 22 - C 23 1.98950 -0.88111 327(v),320(v),317(g),71(v) 72(v),319(g),269(v),288(v) 32. BD ( 1) C 23 - C 24 1.97438 -0.72781 319(g),320(g),330(v),324(v) 240(v),321(g),269(v),270(v) 239(v) 33. BD ( 2) C 23 - C 24 1.66061 -0.25862 323(v),328(v),271(v),242(v) 210(v),241(v) 34. BD ( 1) C 23 - C 28 1.96983 -0.72181 317(g),327(g),321(v),287(v) 329(v),260(v),330(g),230(v) 259(v),209(v),316(g),229(v) 35. BD ( 1) C 24 - C 25 1.97026 -0.71768 316(v),317(g),322(g),326(v) 220(v),321(g),250(v),324(g) 219(v),249(v) 36. BD ( 1) C 24 - H 33 1.97334 -0.50475 322(v),319(v),239(v),320(g) 317(g),316(v),219(v),220(v) 37. BD ( 1) C 25 - C 26 1.97519 -0.71310 325(g),320(g),329(v),321(v) 260(v),326(g),324(g),230(v) 229(v),259(v) 38. BD ( 2) C 25 - C 26 1.67201 -0.24622 328(v),318(v),231(v),262(v) 39. BD ( 1) C 25 - H 32 1.97822 -0.50216 317(v),325(v),320(g),249(v) 229(v),322(g) 40. BD ( 1) C 26 - C 27 1.97517 -0.71392 327(g),322(g),324(v),330(v) 270(v),240(v),329(g),326(g) 239(v),269(v) 41. BD ( 1) C 26 - H 31 1.97905 -0.50001 320(v),327(v),322(g),239(v) 259(v),325(g) 42. BD ( 1) C 27 - C 28 1.97149 -0.71751 316(v),319(g),325(g),326(v) 219(v),330(g),250(v),329(g) 249(v) 43. BD ( 2) C 27 - C 28 1.69234 -0.24962 318(v),323(v),251(v),252(v) 224(v),271(g) 44. BD ( 1) C 27 - H 30 1.97805 -0.50285 319(v),322(v),327(g),249(v) 325(g),269(v) 45. BD ( 1) C 28 - H 29 1.97448 -0.49507 317(v),325(v),316(v),327(g) 259(v),220(v),319(g) 46. CR ( 1) C 1 1.99915 -10.14780 316(v),287(g),290(v),84(v) 291(v),81(v) 47. CR ( 1) C 2 1.99895 -10.08274 122(v),291(g),298(v),294(v) 74(v) 48. CR ( 1) N 3 1.99923 -14.23549 82(v),286(v),102(v),290(g) 134(v) 49. CR ( 1) N 4 1.99965 -14.20793 297(v),111(v),294(v),290(v) 112(v) 50. CR ( 1) N 5 1.99945 -14.14348 121(v),101(v),298(v) 51. CR ( 1) C 6 1.99890 -10.04350 286(v),83(v),112(v),81(v) 291(g),295(v) 52. CR ( 1) C 8 1.99921 -10.11812 290(v),142(v),303(v),302(v) 53. CR ( 1) C 9 1.99887 -10.03567 153(v),193(v),313(v),305(v) 315(v),303(g),302(g),307(v) 133(v) 54. CR ( 1) C 10 1.99886 -10.02761 143(v),163(v),299(v),303(v) 308(v),309(v),302(g),305(g) 55. CR ( 1) C 11 1.99893 -10.03156 173(v),153(v),302(v),310(v) 307(v),312(v),156(v),305(g) 308(g) 56. CR ( 1) C 12 1.99893 -10.03099 163(v),183(v),313(v),305(v) 314(v),309(v),308(g),310(g) 166(v),186(v) 57. CR ( 1) C 13 1.99893 -10.03152 173(v),193(v),303(v),308(v) 315(v),312(v),313(g),310(g) 58. CR ( 1) C 14 1.99886 -10.02979 183(v),142(v),299(v),302(v) 310(v),143(v),303(g),314(v) 313(g) 59. CR ( 1) O 22 1.99975 -18.97518 71(v),219(v),220(v),317(v) 60. CR ( 1) C 23 1.99846 -10.08999 316(g),270(v),319(g),230(v) 317(g),287(v),327(v),320(v) 321(v),330(v) 61. CR ( 1) C 24 1.99887 -10.01872 219(v),240(v),316(v),319(v) 322(v),324(v),320(g) 62. CR ( 1) C 25 1.99894 -10.01922 250(v),230(v),317(v),326(v) 325(v),321(v),322(g),320(g) 233(v) 63. CR ( 1) C 26 1.99891 -10.01147 260(v),240(v),320(v),327(v) 329(v),324(v),325(g),322(g) 243(v),263(v) 64. CR ( 1) C 27 1.99893 -10.01786 250(v),270(v),319(v),326(v) 322(v),330(v),325(g),269(v) 327(g) 65. CR ( 1) C 28 1.99889 -10.01514 260(v),220(v),317(v),316(v) 325(v),329(v),219(v),327(g) 66. LP ( 1) N 3 1.62377 -0.32593 292(v),296(v),301(v),299(v) 103(v),82(v),295(v),85(v) 134(v),133(v),291(v),294(g) 102(v) 67. LP ( 1) N 4 1.95614 -0.42197 297(v),290(v),111(v),92(v) 91(v) 68. LP ( 1) N 5 1.90830 -0.36059 293(v),291(v),121(v),101(v) 298(v) 69. LP ( 1) O 22 1.96257 -0.53504 317(v),289(v),71(v),288(v) 219(v),220(v),286(v),222(v) 319(v) 70. LP ( 2) O 22 1.86221 -0.31401 318(v),286(v),289(v),221(v) 73(v),290(r),223(v),71(v) 71. RY*( 1) C 1 0.00432 0.80169 72. RY*( 2) C 1 0.00267 1.21923 73. RY*( 3) C 1 0.00170 1.77436 74. RY*( 4) C 1 0.00115 0.82256 75. RY*( 5) C 1 0.00054 1.90530 76. RY*( 6) C 1 0.00051 1.75257 77. RY*( 7) C 1 0.00034 1.88213 78. RY*( 8) C 1 0.00009 2.13542 79. RY*( 9) C 1 0.00001 4.13433 80. RY*( 10) C 1 0.00002 2.07135 81. RY*( 1) C 2 0.00452 1.13272 82. RY*( 2) C 2 0.00445 0.98187 83. RY*( 3) C 2 0.00312 0.93082 84. RY*( 4) C 2 0.00136 1.05223 85. RY*( 5) C 2 0.00085 1.92887 86. RY*( 6) C 2 0.00042 1.99523 87. RY*( 7) C 2 0.00033 2.43986 88. RY*( 8) C 2 0.00023 2.19775 89. RY*( 9) C 2 0.00007 4.04325 90. RY*( 10) C 2 0.00004 2.34154 91. RY*( 1) N 3 0.00455 1.15309 92. RY*( 2) N 3 0.00336 1.27348 93. RY*( 3) N 3 0.00171 1.62303 94. RY*( 4) N 3 0.00137 1.67531 95. RY*( 5) N 3 0.00060 2.17350 96. RY*( 6) N 3 0.00039 1.69513 97. RY*( 7) N 3 0.00028 2.36351 98. RY*( 8) N 3 0.00017 1.94798 99. RY*( 9) N 3 0.00004 2.14939 100. RY*( 10) N 3 0.00001 3.99834 101. RY*( 1) N 4 0.00687 1.05625 102. RY*( 2) N 4 0.00292 1.02150 103. RY*( 3) N 4 0.00260 0.93404 104. RY*( 4) N 4 0.00105 2.04889 105. RY*( 5) N 4 0.00053 1.27384 106. RY*( 6) N 4 0.00029 2.48971 107. RY*( 7) N 4 0.00004 2.22157 108. RY*( 8) N 4 0.00003 2.41512 109. RY*( 9) N 4 0.00000 3.38263 110. RY*( 10) N 4 0.00001 2.32575 111. RY*( 1) N 5 0.00639 0.99641 112. RY*( 2) N 5 0.00250 0.96921 113. RY*( 3) N 5 0.00144 1.76401 114. RY*( 4) N 5 0.00070 0.98915 115. RY*( 5) N 5 0.00048 1.92139 116. RY*( 6) N 5 0.00010 1.52898 117. RY*( 7) N 5 0.00005 2.47639 118. RY*( 8) N 5 0.00000 3.66715 119. RY*( 9) N 5 0.00001 2.09420 120. RY*( 10) N 5 0.00001 1.91100 121. RY*( 1) C 6 0.00827 0.99687 122. RY*( 2) C 6 0.00447 0.88220 123. RY*( 3) C 6 0.00151 1.08390 124. RY*( 4) C 6 0.00093 1.08828 125. RY*( 5) C 6 0.00068 1.75386 126. RY*( 6) C 6 0.00015 2.35455 127. RY*( 7) C 6 0.00009 3.43966 128. RY*( 8) C 6 0.00005 2.68768 129. RY*( 9) C 6 0.00002 2.47465 130. RY*( 10) C 6 0.00002 2.03029 131. RY*( 1) H 7 0.00069 0.61078 132. RY*( 1) C 8 0.00688 1.00904 133. RY*( 2) C 8 0.00380 0.77937 134. RY*( 3) C 8 0.00153 1.35133 135. RY*( 4) C 8 0.00084 1.20547 136. RY*( 5) C 8 0.00043 1.98189 137. RY*( 6) C 8 0.00038 1.78850 138. RY*( 7) C 8 0.00013 2.03240 139. RY*( 8) C 8 0.00006 2.31500 140. RY*( 9) C 8 0.00001 4.01260 141. RY*( 10) C 8 0.00001 1.96847 142. RY*( 1) C 9 0.00548 1.29421 143. RY*( 2) C 9 0.00480 1.10130 144. RY*( 3) C 9 0.00251 0.84467 145. RY*( 4) C 9 0.00077 1.89132 146. RY*( 5) C 9 0.00069 1.19949 147. RY*( 6) C 9 0.00026 2.08962 148. RY*( 7) C 9 0.00019 2.27498 149. RY*( 8) C 9 0.00010 3.41544 150. RY*( 9) C 9 0.00006 2.87073 151. RY*( 10) C 9 0.00002 2.63862 152. RY*( 1) C 10 0.00536 1.30254 153. RY*( 2) C 10 0.00307 0.78484 154. RY*( 3) C 10 0.00073 1.37681 155. RY*( 4) C 10 0.00054 1.29396 156. RY*( 5) C 10 0.00038 1.16220 157. RY*( 6) C 10 0.00011 2.44058 158. RY*( 7) C 10 0.00006 3.34828 159. RY*( 8) C 10 0.00002 2.58845 160. RY*( 9) C 10 0.00002 2.64909 161. RY*( 10) C 10 0.00002 1.89774 162. RY*( 1) C 11 0.00524 1.29762 163. RY*( 2) C 11 0.00344 0.69745 164. RY*( 3) C 11 0.00068 1.88762 165. RY*( 4) C 11 0.00050 0.80194 166. RY*( 5) C 11 0.00037 1.19987 167. RY*( 6) C 11 0.00014 2.42574 168. RY*( 7) C 11 0.00005 3.38017 169. RY*( 8) C 11 0.00002 2.24687 170. RY*( 9) C 11 0.00001 2.92937 171. RY*( 10) C 11 0.00000 1.73462 172. RY*( 1) C 12 0.00512 1.30751 173. RY*( 2) C 12 0.00313 0.69378 174. RY*( 3) C 12 0.00065 1.87764 175. RY*( 4) C 12 0.00055 0.80248 176. RY*( 5) C 12 0.00031 1.19534 177. RY*( 6) C 12 0.00014 2.42480 178. RY*( 7) C 12 0.00005 3.36819 179. RY*( 8) C 12 0.00001 2.00267 180. RY*( 9) C 12 0.00001 2.03352 181. RY*( 10) C 12 0.00001 2.87741 182. RY*( 1) C 13 0.00530 1.29612 183. RY*( 2) C 13 0.00342 0.69732 184. RY*( 3) C 13 0.00067 1.76251 185. RY*( 4) C 13 0.00053 0.92564 186. RY*( 5) C 13 0.00036 1.18960 187. RY*( 6) C 13 0.00013 2.42227 188. RY*( 7) C 13 0.00005 3.38408 189. RY*( 8) C 13 0.00002 2.18278 190. RY*( 9) C 13 0.00001 3.01092 191. RY*( 10) C 13 0.00000 1.72348 192. RY*( 1) C 14 0.00530 1.30980 193. RY*( 2) C 14 0.00281 0.75153 194. RY*( 3) C 14 0.00087 0.85809 195. RY*( 4) C 14 0.00067 1.81251 196. RY*( 5) C 14 0.00038 1.21527 197. RY*( 6) C 14 0.00012 2.42979 198. RY*( 7) C 14 0.00006 3.37763 199. RY*( 8) C 14 0.00003 1.89785 200. RY*( 9) C 14 0.00002 2.33171 201. RY*( 10) C 14 0.00001 2.86510 202. RY*( 1) H 15 0.00119 0.59350 203. RY*( 1) H 16 0.00096 0.56681 204. RY*( 1) H 17 0.00094 0.56859 205. RY*( 1) H 18 0.00096 0.56783 206. RY*( 1) H 19 0.00128 0.58621 207. RY*( 1) H 20 0.00199 0.64302 208. RY*( 1) H 21 0.00180 0.64346 209. RY*( 1) O 22 0.00312 1.15207 210. RY*( 2) O 22 0.00214 1.13762 211. RY*( 3) O 22 0.00059 1.80451 212. RY*( 4) O 22 0.00027 2.08440 213. RY*( 5) O 22 0.00022 2.09621 214. RY*( 6) O 22 0.00009 3.11136 215. RY*( 7) O 22 0.00005 3.01522 216. RY*( 8) O 22 0.00002 1.97754 217. RY*( 9) O 22 0.00002 2.37613 218. RY*( 10) O 22 0.00002 2.19587 219. RY*( 1) C 23 0.00726 0.96752 220. RY*( 2) C 23 0.00492 1.23112 221. RY*( 3) C 23 0.00218 1.95531 222. RY*( 4) C 23 0.00156 1.84507 223. RY*( 5) C 23 0.00097 1.07203 224. RY*( 6) C 23 0.00077 1.94668 225. RY*( 7) C 23 0.00035 1.90257 226. RY*( 8) C 23 0.00021 2.06621 227. RY*( 9) C 23 0.00010 3.75014 228. RY*( 10) C 23 0.00002 2.51059 229. RY*( 1) C 24 0.00426 1.34276 230. RY*( 2) C 24 0.00290 0.86505 231. RY*( 3) C 24 0.00078 0.76001 232. RY*( 4) C 24 0.00066 1.94139 233. RY*( 5) C 24 0.00041 1.14310 234. RY*( 6) C 24 0.00012 2.45098 235. RY*( 7) C 24 0.00005 3.36232 236. RY*( 8) C 24 0.00005 1.80121 237. RY*( 9) C 24 0.00005 2.77158 238. RY*( 10) C 24 0.00001 2.67952 239. RY*( 1) C 25 0.00524 1.30415 240. RY*( 2) C 25 0.00349 0.72193 241. RY*( 3) C 25 0.00075 1.98306 242. RY*( 4) C 25 0.00053 0.73444 243. RY*( 5) C 25 0.00041 1.19927 244. RY*( 6) C 25 0.00014 2.43457 245. RY*( 7) C 25 0.00006 3.48401 246. RY*( 8) C 25 0.00001 2.99599 247. RY*( 9) C 25 0.00002 2.16623 248. RY*( 10) C 25 0.00000 1.73605 249. RY*( 1) C 26 0.00499 1.32185 250. RY*( 2) C 26 0.00315 0.70113 251. RY*( 3) C 26 0.00074 0.75027 252. RY*( 4) C 26 0.00062 1.94851 253. RY*( 5) C 26 0.00026 1.30683 254. RY*( 6) C 26 0.00013 2.44873 255. RY*( 7) C 26 0.00005 3.22064 256. RY*( 8) C 26 0.00001 3.12146 257. RY*( 9) C 26 0.00002 2.14895 258. RY*( 10) C 26 0.00000 1.77685 259. RY*( 1) C 27 0.00506 1.31287 260. RY*( 2) C 27 0.00338 0.71074 261. RY*( 3) C 27 0.00076 1.99491 262. RY*( 4) C 27 0.00048 0.72894 263. RY*( 5) C 27 0.00035 1.17674 264. RY*( 6) C 27 0.00014 2.45218 265. RY*( 7) C 27 0.00006 3.57731 266. RY*( 8) C 27 0.00002 2.16992 267. RY*( 9) C 27 0.00002 2.87820 268. RY*( 10) C 27 0.00000 1.74665 269. RY*( 1) C 28 0.00513 1.30797 270. RY*( 2) C 28 0.00329 0.80653 271. RY*( 3) C 28 0.00078 0.74569 272. RY*( 4) C 28 0.00063 1.93680 273. RY*( 5) C 28 0.00050 1.12929 274. RY*( 6) C 28 0.00012 2.42698 275. RY*( 7) C 28 0.00004 3.71746 276. RY*( 8) C 28 0.00004 1.85911 277. RY*( 9) C 28 0.00004 2.29440 278. RY*( 10) C 28 0.00002 2.73999 279. RY*( 1) H 29 0.00144 0.59896 280. RY*( 1) H 30 0.00093 0.58057 281. RY*( 1) H 31 0.00093 0.58161 282. RY*( 1) H 32 0.00095 0.58155 283. RY*( 1) H 33 0.00112 0.66935 284. RY*( 1) H 34 0.00128 0.68496 285. RY*( 1) H 35 0.00197 0.73310 286. BD*( 1) C 1 - C 2 0.03564 0.40299 287. BD*( 1) C 1 - O 22 0.01796 0.29108 288. BD*( 1) C 1 - H 34 0.01902 0.40345 289. BD*( 1) C 1 - H 35 0.02688 0.40101 290. BD*( 1) C 2 - N 3 0.03964 0.45528 291. BD*( 1) C 2 - C 6 0.03095 0.64819 292. BD*( 2) C 2 - C 6 0.28669 0.04345 296(v),288(v),125(g),123(g) 86(g),294(v),289(v) 293. BD*( 1) N 3 - N 4 0.06792 0.34317 294. BD*( 1) N 3 - C 8 0.03052 0.34228 295. BD*( 1) N 4 - N 5 0.01324 0.57683 296. BD*( 2) N 4 - N 5 0.41335 -0.00867 292(v),114(g),103(g),104(g) 123(v),113(g),294(v) 297. BD*( 1) N 5 - C 6 0.02052 0.65530 298. BD*( 1) C 6 - H 7 0.02207 0.44543 299. BD*( 1) C 8 - C 9 0.02999 0.40534 300. BD*( 1) C 8 - H 20 0.01618 0.40449 301. BD*( 1) C 8 - H 21 0.01935 0.39906 302. BD*( 1) C 9 - C 10 0.02765 0.64966 303. BD*( 1) C 9 - C 14 0.02700 0.65277 304. BD*( 2) C 9 - C 14 0.35514 0.04562 306(v),311(v),194(g),294(v) 300(v),144(g),154(v) 305. BD*( 1) C 10 - C 11 0.01863 0.65905 306. BD*( 2) C 10 - C 11 0.31602 0.04885 311(v),304(v),155(g),165(g) 164(g),175(v) 307. BD*( 1) C 10 - H 19 0.01747 0.43630 308. BD*( 1) C 11 - C 12 0.01991 0.65617 309. BD*( 1) C 11 - H 18 0.01647 0.43739 310. BD*( 1) C 12 - C 13 0.01986 0.65584 311. BD*( 2) C 12 - C 13 0.32218 0.04895 306(v),304(v),185(g),175(g) 174(g),165(v) 312. BD*( 1) C 12 - H 17 0.01668 0.43929 313. BD*( 1) C 13 - C 14 0.01891 0.65558 314. BD*( 1) C 13 - H 16 0.01634 0.43759 315. BD*( 1) C 14 - H 15 0.01821 0.42697 316. BD*( 1) O 22 - C 23 0.03658 0.36212 317. BD*( 1) C 23 - C 24 0.03197 0.64136 318. BD*( 2) C 23 - C 24 0.38983 0.05227 328(v),323(v),231(g),271(v) 221(g),232(g),223(g) 319. BD*( 1) C 23 - C 28 0.02584 0.64522 320. BD*( 1) C 24 - C 25 0.01862 0.67094 321. BD*( 1) C 24 - H 33 0.01751 0.44586 322. BD*( 1) C 25 - C 26 0.01988 0.67205 323. BD*( 2) C 25 - C 26 0.33942 0.06456 328(v),318(v),251(g),242(g) 231(v) 324. BD*( 1) C 25 - H 32 0.01612 0.44963 325. BD*( 1) C 26 - C 27 0.02005 0.67448 326. BD*( 1) C 26 - H 31 0.01693 0.45126 327. BD*( 1) C 27 - C 28 0.01752 0.67289 328. BD*( 2) C 27 - C 28 0.33609 0.06282 323(v),318(v),262(g),271(g) 272(g) 329. BD*( 1) C 27 - H 30 0.01620 0.45121 330. BD*( 1) C 28 - H 29 0.01680 0.44908 ------------------------------- Total Lewis 136.12425 ( 97.2316%) Valence non-Lewis 3.61977 ( 2.5855%) Rydberg non-Lewis 0.25598 ( 0.1828%) ------------------------------- Total unit 1 140.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C16H15N3O1\AVANAARTSEN\12-Apr -2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\C16H15ON3\\0,1\C\C,1,1.505034598\N,2,1.372766829,1,127.2425373\N ,3,1.38299823,2,103.3046849,1,178.7450186,0\N,4,1.254898402,3,110.0012 802,2,0.11715584,0\C,2,1.335189462,3,106.1999153,4,-0.3503671,0\H,6,1. 10198884,2,127.5594733,3,179.4402406,0\C,3,1.440276514,2,119.0017972,6 ,-130.7630287,0\C,8,1.510679246,3,111.5708807,2,-76.91453133,0\C,9,1.3 45177422,8,119.6833444,3,-58.94112465,0\C,10,1.340986892,9,120.6713813 ,8,179.3218445,0\C,11,1.34121575,10,119.8732682,9,-0.26337559,0\C,12,1 .341441981,11,119.8944617,10,0.28493123,0\C,13,1.341558707,12,120.0377 249,11,0.10388978,0\H,14,1.104218408,13,119.4146454,12,-179.4198056,0\ H,13,1.103325786,12,120.2758356,11,-179.2642066,0\H,12,1.103180132,11, 119.9908842,10,-179.3553389,0\H,11,1.104200137,10,120.0366059,9,-179.7 328446,0\H,10,1.104327223,9,120.0677364,14,-179.6424094,0\H,8,1.115781 835,3,109.1600267,2,165.4748134,0\H,8,1.114989154,3,109.9966262,2,49.2 8372816,0\O,1,1.419106397,2,113.6421402,3,168.3544872,0\C,22,1.3775026 41,1,120.0643371,2,-66.37370249,0\C,23,1.348868569,22,125.7471288,1,-1 4.37585726,0\C,24,1.343642664,23,122.1645618,22,179.3679735,0\C,25,1.3 41368962,24,120.4093638,23,-1.55766908,0\C,26,1.339641505,25,118.78869 56,24,-0.39374951,0\C,23,1.348939663,24,115.8375436,25,2.50054952,0\H, 28,1.103735612,23,118.4570914,24,178.1378001,0\H,27,1.10322655,28,120. 0878514,23,179.7184075,0\H,26,1.10395549,25,120.9385705,24,-179.630806 1,0\H,25,1.104096153,24,120.0908559,23,178.8816324,0\H,24,1.101788318, 23,120.5498438,28,-178.1710844,0\H,1,1.115233038,2,107.2224397,3,-74.4 8514356,0\H,1,1.115602591,2,112.6349275,3,43.10490341,0\\Version=ES64L -G16RevB.01\State=1-A\HF=-858.0846729\RMSD=8.699e-09\Dipole=0.9415435, 0.1146513,-1.3403983\Quadrupole=6.4235759,6.0400055,-12.4635814,1.8215 225,0.1697842,-2.2596769\PG=C01 [X(C16H15N3O1)]\\@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 8 minutes 36.5 seconds. Elapsed time: 0 days 0 hours 8 minutes 36.2 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:34:06 2019.