Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385314/Gau-329158.inp" -scrdir="/scratch/webmo-1704971/385314/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 329159. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; ------------ C7H13O2N TS2 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 5 B5 4 A4 3 D3 0 O 5 B6 4 A5 3 D4 0 C 7 B7 5 A6 4 D5 0 C 8 B8 7 A7 5 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 5 D10 0 H 8 B13 7 A12 5 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 4 A14 5 D13 0 C 2 B16 3 A15 4 D14 0 H 17 B17 2 A16 3 D15 0 H 17 B18 2 A17 3 D16 0 H 17 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.46575 B2 1.4242 B3 1.32986 B4 1.47905 B5 1.20985 B6 1.35233 B7 1.44631 B8 1.51307 B9 1.09235 B10 1.09104 B11 1.09104 B12 1.09156 B13 1.09156 B14 1.08238 B15 1.09502 B16 1.46575 B17 1.10295 B18 1.09084 B19 1.0909 B20 1.0909 B21 1.09084 B22 1.10295 A1 110.68954 A2 122.76028 A3 121.03934 A4 126.07628 A5 110.50766 A6 116.03897 A7 107.70593 A8 109.63965 A9 111.08033 A10 111.08033 A11 108.56552 A12 108.56552 A13 120.87277 A14 119.3597 A15 110.68954 A16 112.80172 A17 109.64475 A18 108.99397 A19 108.99397 A20 109.64475 A21 112.80172 D1 118.20115 D2 180. D3 0. D4 180. D5 -180. D6 180. D7 -180. D8 -60.34995 D9 60.34995 D10 -58.38959 D11 58.38959 D12 0. D13 0. D14 -118.20115 D15 -62.00386 D16 59.02048 D17 177.53737 D18 -177.53737 D19 -59.02048 D20 62.00386 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.465745 3 6 0 1.332352 0.000000 1.968921 4 6 0 1.818847 0.985583 2.717574 5 6 0 3.209306 0.946438 3.220257 6 8 0 4.014781 0.066205 3.019915 7 8 0 3.478898 2.049667 3.954427 8 6 0 4.812899 2.134372 4.506778 9 6 0 4.907603 3.428805 5.284495 10 1 0 5.906122 3.525156 5.716822 11 1 0 4.730095 4.289202 4.637528 12 1 0 4.179152 3.453017 6.096363 13 1 0 4.983138 1.261361 5.139537 14 1 0 5.531909 2.094248 3.686455 15 1 0 1.207230 1.840241 2.976469 16 1 0 1.972990 -0.853024 1.721922 17 6 0 -0.752534 -1.142146 1.992625 18 1 0 -0.323053 -2.112467 1.691745 19 1 0 -0.773746 -1.096131 3.082287 20 1 0 -1.778598 -1.091015 1.625691 21 1 0 -1.030550 0.044321 -0.355054 22 1 0 0.528808 0.880797 -0.366726 23 1 0 0.477279 -0.897777 -0.427442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465745 0.000000 3 C 2.377354 1.424201 0.000000 4 C 3.415375 2.417985 1.329861 0.000000 5 C 4.643861 3.778055 2.446332 1.479054 0.000000 6 O 5.024215 4.305612 2.881735 2.399748 1.209849 7 O 5.651669 4.743143 3.570859 2.327629 1.352332 8 C 6.930410 6.080084 4.807335 3.672236 2.374412 9 C 7.985435 7.100995 5.960886 4.700940 3.647937 10 H 8.943772 8.085831 6.884247 5.670162 4.489481 11 H 7.891623 7.129604 6.087969 4.803695 3.936436 12 H 8.158080 7.129604 6.087969 4.803695 3.936436 13 H 7.268943 6.318183 4.997206 3.994333 2.632355 14 H 6.969780 6.318183 4.997206 3.994333 2.632355 15 H 3.701791 2.669490 2.101736 1.082378 2.206043 16 H 2.754152 2.164709 1.095023 2.096559 2.647933 17 C 2.416891 1.465745 2.377354 3.415375 4.643861 18 H 2.725598 2.148943 2.698094 3.903584 4.916382 19 H 3.361648 2.100808 2.622353 3.344859 4.478373 20 H 2.645108 2.092679 3.314533 4.294889 5.618990 21 H 1.090899 2.092679 3.314533 4.294889 5.618990 22 H 1.090839 2.100808 2.622353 3.344859 4.478373 23 H 1.102953 2.148943 2.698094 3.903584 4.916382 6 7 8 9 10 6 O 0.000000 7 O 2.257123 0.000000 8 C 2.669282 1.446314 0.000000 9 C 4.151209 2.390042 1.513067 0.000000 10 H 4.776486 3.342830 2.143274 1.092350 0.000000 11 H 4.578433 2.654738 2.160380 1.091035 1.769656 12 H 4.578433 2.654738 2.160380 1.091035 1.769656 13 H 2.618952 2.070905 1.091565 2.173599 2.511956 14 H 2.618952 2.070905 1.091565 2.173599 2.511956 15 H 3.321360 2.482084 3.928003 4.641475 5.694564 16 H 2.588180 3.959477 4.974439 6.295867 7.113172 17 C 5.024215 5.651669 6.930410 7.985435 8.943772 18 H 5.032639 6.074366 7.234505 8.424566 9.315935 19 H 4.927971 5.361125 6.608777 7.589631 8.539186 20 H 6.070112 6.551959 7.883630 8.861203 9.854000 21 H 6.070112 6.551959 7.883630 8.861203 9.854000 22 H 4.927972 5.361125 6.608777 7.589631 8.539186 23 H 5.032639 6.074366 7.234505 8.424566 9.315935 11 12 13 14 15 11 H 0.000000 12 H 1.769447 0.000000 13 H 3.079588 2.522948 0.000000 14 H 2.522948 3.079588 1.762469 0.000000 15 H 4.600772 4.600772 4.389925 4.389925 0.000000 16 H 6.522643 6.522643 5.021126 5.021126 3.068216 17 C 8.158080 7.891623 6.969780 7.268943 3.701791 18 H 8.671407 8.405065 7.171168 7.480367 4.429015 19 H 7.855752 7.369572 6.552233 7.092589 3.543690 20 H 8.965544 8.725246 7.975077 8.236271 4.396820 21 H 8.725246 8.965544 8.236271 7.975077 4.396820 22 H 7.369572 7.855752 7.092589 6.552233 3.543690 23 H 8.405065 8.671407 7.480367 7.171168 4.429015 16 17 18 19 20 16 H 0.000000 17 C 2.754152 0.000000 18 H 2.618954 1.102953 0.000000 19 H 3.074777 1.090839 1.780356 0.000000 20 H 3.760361 1.090899 1.779421 1.769584 0.000000 21 H 3.760361 2.645108 3.056415 3.630687 2.402480 22 H 3.074777 3.361648 3.731301 4.183370 3.630687 23 H 2.618954 2.725598 2.570400 3.731301 3.056415 21 22 23 21 H 0.000000 22 H 1.769584 0.000000 23 H 1.779421 1.780356 0.000000 Stoichiometry C7H13NO2 Framework group CS[SG(C5H3NO2),X(C2H10)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322602 3.500568 -1.208445 2 7 0 0.589635 2.715227 0.000000 3 6 0 -0.177478 1.515274 -0.000000 4 6 0 0.377161 0.306595 0.000000 5 6 0 -0.456562 -0.915086 -0.000000 6 8 0 -1.665837 -0.952352 -0.000000 7 8 0 0.322602 -2.020394 0.000000 8 6 0 -0.373720 -3.288053 -0.000000 9 6 0 0.668079 -4.385335 0.000000 10 1 0 0.174777 -5.359954 0.000000 11 1 0 1.303497 -4.323163 -0.884723 12 1 0 1.303497 -4.323163 0.884723 13 1 0 -1.016408 -3.331549 0.881234 14 1 0 -1.016408 -3.331549 -0.881234 15 1 0 1.453161 0.189261 0.000000 16 1 0 -1.268803 1.605194 -0.000000 17 6 0 0.322602 3.500568 1.208445 18 1 0 -0.729532 3.822482 1.285200 19 1 0 0.568959 2.909699 2.091685 20 1 0 0.955081 4.389377 1.201240 21 1 0 0.955081 4.389377 -1.201240 22 1 0 0.568959 2.909699 -2.091685 23 1 0 -0.729532 3.822482 -1.285200 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9201251 0.4558321 0.4467956 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 242 symmetry adapted cartesian basis functions of A' symmetry. There are 126 symmetry adapted cartesian basis functions of A" symmetry. There are 224 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 522.5680790044 Hartrees. NAtoms= 23 NActive= 23 NUniq= 17 SFac= 1.83D+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= 348 RedAO= T EigKep= 9.30D-06 NBF= 224 124 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 224 124 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. Initial guess 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') Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (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 of the initial guess is 1-A'. 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. SCF Done: E(RB3LYP) = -479.905073087 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0041 ********************************************************************** 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') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (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 -- -19.16759 -19.10659 -14.32329 -10.29977 -10.22872 Alpha occ. eigenvalues -- -10.21633 -10.19736 -10.19735 -10.18239 -10.17027 Alpha occ. eigenvalues -- -1.10561 -1.01861 -0.94387 -0.80010 -0.77101 Alpha occ. eigenvalues -- -0.71729 -0.68373 -0.63973 -0.58794 -0.55597 Alpha occ. eigenvalues -- -0.52634 -0.49700 -0.48922 -0.47428 -0.46496 Alpha occ. eigenvalues -- -0.45569 -0.42838 -0.41451 -0.40488 -0.40466 Alpha occ. eigenvalues -- -0.39875 -0.38108 -0.37883 -0.36933 -0.35801 Alpha occ. eigenvalues -- -0.30750 -0.28301 -0.28229 -0.23844 Alpha virt. eigenvalues -- -0.05203 0.00240 0.00849 0.02652 0.02729 Alpha virt. eigenvalues -- 0.02907 0.03702 0.04107 0.04937 0.05384 Alpha virt. eigenvalues -- 0.05564 0.06593 0.06699 0.07023 0.07940 Alpha virt. eigenvalues -- 0.08061 0.08627 0.08905 0.09918 0.10988 Alpha virt. eigenvalues -- 0.11941 0.12340 0.13070 0.13293 0.14186 Alpha virt. eigenvalues -- 0.14768 0.14959 0.15808 0.16371 0.17649 Alpha virt. eigenvalues -- 0.18814 0.18943 0.19180 0.20046 0.20659 Alpha virt. eigenvalues -- 0.20712 0.21443 0.21742 0.22292 0.22363 Alpha virt. eigenvalues -- 0.22882 0.23504 0.24448 0.24763 0.25215 Alpha virt. eigenvalues -- 0.25648 0.26541 0.26853 0.27096 0.28324 Alpha virt. eigenvalues -- 0.29004 0.29244 0.30725 0.30898 0.30975 Alpha virt. eigenvalues -- 0.32136 0.34300 0.35341 0.37395 0.37896 Alpha virt. eigenvalues -- 0.38793 0.39603 0.40911 0.41629 0.43719 Alpha virt. eigenvalues -- 0.45308 0.47322 0.47459 0.47973 0.48698 Alpha virt. eigenvalues -- 0.49287 0.50351 0.51751 0.53272 0.54774 Alpha virt. eigenvalues -- 0.55023 0.55919 0.57016 0.57520 0.58557 Alpha virt. eigenvalues -- 0.59594 0.59797 0.60989 0.61095 0.62131 Alpha virt. eigenvalues -- 0.62524 0.64566 0.64757 0.65668 0.65842 Alpha virt. eigenvalues -- 0.66773 0.68499 0.69271 0.70080 0.70490 Alpha virt. eigenvalues -- 0.71135 0.71189 0.72851 0.73997 0.75399 Alpha virt. eigenvalues -- 0.76153 0.78997 0.79303 0.80324 0.81335 Alpha virt. eigenvalues -- 0.83039 0.84185 0.86112 0.89639 0.89742 Alpha virt. eigenvalues -- 0.90693 0.92533 0.92619 0.94855 0.95752 Alpha virt. eigenvalues -- 0.98892 0.99178 1.01106 1.01965 1.03314 Alpha virt. eigenvalues -- 1.07998 1.08381 1.09407 1.11950 1.11963 Alpha virt. eigenvalues -- 1.13102 1.14141 1.15325 1.16763 1.17084 Alpha virt. eigenvalues -- 1.18189 1.18467 1.19998 1.22513 1.22638 Alpha virt. eigenvalues -- 1.25152 1.25739 1.27472 1.29148 1.30932 Alpha virt. eigenvalues -- 1.32444 1.32793 1.38816 1.41533 1.45143 Alpha virt. eigenvalues -- 1.46204 1.46337 1.48442 1.51700 1.53077 Alpha virt. eigenvalues -- 1.54470 1.55406 1.56625 1.59461 1.60654 Alpha virt. eigenvalues -- 1.64323 1.66026 1.71434 1.72534 1.73274 Alpha virt. eigenvalues -- 1.74806 1.75237 1.78269 1.79021 1.80455 Alpha virt. eigenvalues -- 1.82122 1.83246 1.87636 1.88132 1.88169 Alpha virt. eigenvalues -- 1.90198 1.93289 1.94210 1.96278 1.97001 Alpha virt. eigenvalues -- 2.01197 2.09330 2.11901 2.13532 2.17518 Alpha virt. eigenvalues -- 2.18684 2.18816 2.20443 2.22024 2.23400 Alpha virt. eigenvalues -- 2.23641 2.28186 2.29549 2.30653 2.31344 Alpha virt. eigenvalues -- 2.34006 2.34629 2.34844 2.36912 2.37025 Alpha virt. eigenvalues -- 2.38581 2.39324 2.43033 2.46389 2.46843 Alpha virt. eigenvalues -- 2.48972 2.51744 2.55549 2.62694 2.65488 Alpha virt. eigenvalues -- 2.66199 2.66481 2.68862 2.70158 2.71359 Alpha virt. eigenvalues -- 2.73998 2.75612 2.78420 2.79191 2.80963 Alpha virt. eigenvalues -- 2.84734 2.85232 2.87264 2.89926 2.92579 Alpha virt. eigenvalues -- 2.96972 2.99363 3.14345 3.14391 3.16819 Alpha virt. eigenvalues -- 3.18148 3.19380 3.20210 3.23784 3.23802 Alpha virt. eigenvalues -- 3.28560 3.28681 3.31703 3.34313 3.34796 Alpha virt. eigenvalues -- 3.36761 3.37802 3.38506 3.38893 3.41115 Alpha virt. eigenvalues -- 3.41986 3.42161 3.43636 3.44039 3.46010 Alpha virt. eigenvalues -- 3.49381 3.50189 3.52725 3.55445 3.59049 Alpha virt. eigenvalues -- 3.59565 3.61809 3.62243 3.62785 3.69635 Alpha virt. eigenvalues -- 3.72114 3.72697 3.75499 3.80031 3.81210 Alpha virt. eigenvalues -- 3.86443 3.89383 4.00688 4.08157 4.09576 Alpha virt. eigenvalues -- 4.17890 4.20071 4.20313 4.22766 4.23138 Alpha virt. eigenvalues -- 4.24658 4.25027 4.31884 4.41064 4.50212 Alpha virt. eigenvalues -- 4.75739 4.94073 5.00738 5.07305 5.09191 Alpha virt. eigenvalues -- 5.21870 5.23365 5.29294 5.31149 5.35986 Alpha virt. eigenvalues -- 5.42841 5.57015 5.83462 6.11774 6.77929 Alpha virt. eigenvalues -- 6.90254 6.94728 7.00754 7.05335 7.12320 Alpha virt. eigenvalues -- 7.23346 7.27769 7.45637 7.51511 23.81484 Alpha virt. eigenvalues -- 23.92247 23.96055 24.01231 24.04169 24.11734 Alpha virt. eigenvalues -- 24.24040 35.55008 50.00787 50.03987 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16759 -19.10659 -14.32329 -10.29977 -10.22872 1 1 C 1S -0.00000 0.00000 0.00001 0.00000 0.00000 2 2S 0.00001 -0.00001 -0.00004 -0.00000 0.00000 3 2PX -0.00000 0.00001 0.00009 -0.00002 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0.01699 234 6D 0 0.00266 235 6D+1 0.00413 236 6D-1 0.00035 237 6D+2 0.00153 238 6D-2 0.00361 239 7D 0 0.00343 240 7D+1 0.01425 241 7D-1 0.00454 242 7D+2 0.00397 243 7D-2 0.00962 244 10 H 1S 0.27871 245 2S 0.49391 246 3S 0.07587 247 4PX 0.00629 248 4PY 0.01336 249 4PZ 0.00505 250 11 H 1S 0.27959 251 2S 0.49581 252 3S 0.07608 253 4PX 0.00854 254 4PY 0.00457 255 4PZ 0.01144 256 12 H 1S 0.27959 257 2S 0.49581 258 3S 0.07608 259 4PX 0.00854 260 4PY 0.00457 261 4PZ 0.01144 262 13 H 1S 0.28250 263 2S 0.49421 264 3S 0.07131 265 4PX 0.00912 266 4PY 0.00307 267 4PZ 0.01165 268 14 H 1S 0.28250 269 2S 0.49421 270 3S 0.07131 271 4PX 0.00912 272 4PY 0.00307 273 4PZ 0.01165 274 15 H 1S 0.27784 275 2S 0.51191 276 3S 0.07867 277 4PX 0.01815 278 4PY 0.00372 279 4PZ 0.00599 280 16 H 1S 0.27646 281 2S 0.49958 282 3S 0.07702 283 4PX 0.01854 284 4PY 0.00369 285 4PZ 0.00496 286 17 C 1S 1.10326 287 2S 0.88531 288 2PX 0.22577 289 2PY 0.21932 290 2PZ 0.20429 291 3S 0.75500 292 3PX 0.49948 293 3PY 0.48465 294 3PZ 0.46410 295 4S 0.43866 296 4PX 0.31349 297 4PY 0.27648 298 4PZ 0.22676 299 5S 0.05287 300 5PX 0.01798 301 5PY 0.00557 302 5PZ -0.00063 303 6D 0 0.00422 304 6D+1 0.00182 305 6D-1 0.00444 306 6D+2 0.00232 307 6D-2 0.00354 308 7D 0 0.01727 309 7D+1 0.01491 310 7D-1 0.01314 311 7D+2 0.00933 312 7D-2 0.01347 313 18 H 1S 0.27889 314 2S 0.49556 315 3S 0.09228 316 4PX 0.01407 317 4PY 0.00536 318 4PZ 0.00390 319 19 H 1S 0.28114 320 2S 0.49287 321 3S 0.07679 322 4PX 0.00552 323 4PY 0.00695 324 4PZ 0.01137 325 20 H 1S 0.28121 326 2S 0.49773 327 3S 0.08238 328 4PX 0.00847 329 4PY 0.01171 330 4PZ 0.00363 331 21 H 1S 0.28121 332 2S 0.49773 333 3S 0.08238 334 4PX 0.00847 335 4PY 0.01171 336 4PZ 0.00363 337 22 H 1S 0.28114 338 2S 0.49287 339 3S 0.07679 340 4PX 0.00552 341 4PY 0.00695 342 4PZ 0.01137 343 23 H 1S 0.27889 344 2S 0.49556 345 3S 0.09228 346 4PX 0.01407 347 4PY 0.00536 348 4PZ 0.00390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987921 0.297933 -0.173838 -0.010020 0.013856 0.002089 2 N 0.297933 6.612682 0.204253 -0.038099 0.033076 0.004292 3 C -0.173838 0.204253 6.192222 -0.027053 0.040427 -0.063729 4 C -0.010020 -0.038099 -0.027053 5.938525 -0.177350 0.080146 5 C 0.013856 0.033076 0.040427 -0.177350 5.204695 0.341085 6 O 0.002089 0.004292 -0.063729 0.080146 0.341085 8.206952 7 O 0.000075 -0.000797 0.044763 -0.128500 0.173128 -0.068748 8 C 0.001039 0.003528 -0.052014 -0.066147 -0.164342 -0.051948 9 C -0.000099 -0.000544 0.017160 -0.028403 0.079296 0.011452 10 H -0.000001 -0.000000 0.000086 0.000839 0.005840 0.000428 11 H 0.000003 -0.000004 -0.000611 0.000316 -0.005101 -0.000183 12 H -0.000005 -0.000004 -0.000611 0.000316 -0.005101 -0.000183 13 H 0.000015 -0.000041 -0.002086 0.004993 -0.012993 -0.000134 14 H -0.000076 -0.000041 -0.002086 0.004993 -0.012993 -0.000134 15 H 0.000768 0.003267 -0.072334 0.435148 -0.038777 0.002336 16 H 0.003264 -0.072751 0.359473 0.017668 -0.021071 0.007767 17 C -0.104727 0.297933 -0.173838 -0.010020 0.013856 0.002089 18 H -0.000917 -0.044027 -0.060385 0.035718 -0.008818 0.000002 19 H 0.006879 -0.045226 0.015613 -0.004123 -0.001066 0.000115 20 H -0.001714 -0.049805 0.030848 -0.011394 0.001364 0.000003 21 H 0.402071 -0.049805 0.030848 -0.011394 0.001364 0.000003 22 H 0.411124 -0.045226 0.015613 -0.004123 -0.001066 0.000115 23 H 0.421152 -0.044027 -0.060385 0.035718 -0.008818 0.000002 7 8 9 10 11 12 1 C 0.000075 0.001039 -0.000099 -0.000001 0.000003 -0.000005 2 N -0.000797 0.003528 -0.000544 -0.000000 -0.000004 -0.000004 3 C 0.044763 -0.052014 0.017160 0.000086 -0.000611 -0.000611 4 C -0.128500 -0.066147 -0.028403 0.000839 0.000316 0.000316 5 C 0.173128 -0.164342 0.079296 0.005840 -0.005101 -0.005101 6 O -0.068748 -0.051948 0.011452 0.000428 -0.000183 -0.000183 7 O 8.374697 0.124799 -0.035320 0.011092 -0.001437 -0.001437 8 C 0.124799 5.246065 0.028740 -0.056543 -0.029769 -0.029769 9 C -0.035320 0.028740 5.250021 0.416135 0.414389 0.414389 10 H 0.011092 -0.056543 0.416135 0.556415 -0.027284 -0.027284 11 H -0.001437 -0.029769 0.414389 -0.027284 0.558287 -0.032025 12 H -0.001437 -0.029769 0.414389 -0.027284 -0.032025 0.558287 13 H -0.037137 0.436426 -0.036925 -0.003268 0.006897 -0.007460 14 H -0.037137 0.436426 -0.036925 -0.003268 -0.007460 0.006897 15 H 0.008485 0.007702 -0.002826 -0.000002 0.000006 0.000006 16 H -0.000692 -0.000682 -0.000501 -0.000000 0.000000 0.000000 17 C 0.000075 0.001039 -0.000099 -0.000001 -0.000005 0.000003 18 H -0.000030 -0.000122 -0.000013 0.000000 -0.000000 -0.000000 19 H 0.000035 0.000064 0.000009 -0.000000 -0.000000 -0.000000 20 H 0.000004 0.000004 -0.000000 -0.000000 0.000000 -0.000000 21 H 0.000004 0.000004 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000035 0.000064 0.000009 -0.000000 -0.000000 -0.000000 23 H -0.000030 -0.000122 -0.000013 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000015 -0.000076 0.000768 0.003264 -0.104727 -0.000917 2 N -0.000041 -0.000041 0.003267 -0.072751 0.297933 -0.044027 3 C -0.002086 -0.002086 -0.072334 0.359473 -0.173838 -0.060385 4 C 0.004993 0.004993 0.435148 0.017668 -0.010020 0.035718 5 C -0.012993 -0.012993 -0.038777 -0.021071 0.013856 -0.008818 6 O -0.000134 -0.000134 0.002336 0.007767 0.002089 0.000002 7 O -0.037137 -0.037137 0.008485 -0.000692 0.000075 -0.000030 8 C 0.436426 0.436426 0.007702 -0.000682 0.001039 -0.000122 9 C -0.036925 -0.036925 -0.002826 -0.000501 -0.000099 -0.000013 10 H -0.003268 -0.003268 -0.000002 -0.000000 -0.000001 0.000000 11 H 0.006897 -0.007460 0.000006 0.000000 -0.000005 -0.000000 12 H -0.007460 0.006897 0.000006 0.000000 0.000003 -0.000000 13 H 0.566564 -0.042962 0.000031 0.000010 -0.000076 0.000000 14 H -0.042962 0.566564 0.000031 0.000010 0.000015 -0.000000 15 H 0.000031 0.000031 0.544052 0.007258 0.000768 0.000140 16 H 0.000010 0.000010 0.007258 0.557147 0.003264 0.012811 17 C -0.000076 0.000015 0.000768 0.003264 4.987921 0.421152 18 H 0.000000 -0.000000 0.000140 0.012811 0.421152 0.601606 19 H -0.000000 -0.000000 0.000078 -0.001792 0.411124 -0.039054 20 H 0.000000 -0.000000 -0.000036 -0.000975 0.402071 -0.040360 21 H -0.000000 0.000000 -0.000036 -0.000975 -0.001714 -0.002691 22 H -0.000000 -0.000000 0.000078 -0.001792 0.006879 -0.000690 23 H -0.000000 0.000000 0.000140 0.012811 -0.000917 0.015748 19 20 21 22 23 1 C 0.006879 -0.001714 0.402071 0.411124 0.421152 2 N -0.045226 -0.049805 -0.049805 -0.045226 -0.044027 3 C 0.015613 0.030848 0.030848 0.015613 -0.060385 4 C -0.004123 -0.011394 -0.011394 -0.004123 0.035718 5 C -0.001066 0.001364 0.001364 -0.001066 -0.008818 6 O 0.000115 0.000003 0.000003 0.000115 0.000002 7 O 0.000035 0.000004 0.000004 0.000035 -0.000030 8 C 0.000064 0.000004 0.000004 0.000064 -0.000122 9 C 0.000009 -0.000000 -0.000000 0.000009 -0.000013 10 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H 0.000078 -0.000036 -0.000036 0.000078 0.000140 16 H -0.001792 -0.000975 -0.000975 -0.001792 0.012811 17 C 0.411124 0.402071 -0.001714 0.006879 -0.000917 18 H -0.039054 -0.040360 -0.002691 -0.000690 0.015748 19 H 0.554602 -0.021907 0.000405 -0.000429 -0.000690 20 H -0.021907 0.574226 0.005090 0.000405 -0.002691 21 H 0.000405 0.005090 0.574226 -0.021907 -0.040360 22 H -0.000429 0.000405 -0.021907 0.554602 -0.039054 23 H -0.000690 -0.002691 -0.040360 -0.039054 0.601606 Mulliken charges: 1 1 C -0.256793 2 N -0.066567 3 C -0.262334 4 C -0.037752 5 C 0.549507 6 O -0.473817 7 O -0.425929 8 C 0.165556 9 C -0.489930 10 H 0.126813 11 H 0.123981 12 H 0.123981 13 H 0.128145 14 H 0.128145 15 H 0.103719 16 H 0.119747 17 C -0.256793 18 H 0.109932 19 H 0.125362 20 H 0.114866 21 H 0.114866 22 H 0.125362 23 H 0.109932 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.093368 2 N -0.066567 3 C -0.142587 4 C 0.065967 5 C 0.549507 6 O -0.473817 7 O -0.425929 8 C 0.421845 9 C -0.115154 17 C 0.093368 Electronic spatial extent (au): = 2611.4864 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1616 Y= 0.4272 Z= -0.0000 Tot= 1.2377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5896 YY= -46.9824 ZZ= -60.4026 XY= -1.2798 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9314 YY= 11.6759 ZZ= -1.7444 XY= -1.2798 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9100 YYY= -19.5094 ZZZ= -0.0000 XYY= -3.3810 XXY= -0.4941 XXZ= -0.0000 XZZ= 0.4209 YZZ= -1.1276 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294.2973 YYYY= -2778.4513 ZZZZ= -233.5701 XXXY= -67.0014 XXXZ= -0.0000 YYYX= -1.9185 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -558.7387 XXZZ= -83.9880 YYZZ= -531.0528 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -11.1250 N-N= 5.225680790044D+02 E-N=-2.164973770974D+03 KE= 4.779457016847D+02 Symmetry A' KE= 4.211690215180D+02 Symmetry A" KE= 5.677668016668D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.167593 29.126815 2 O -19.106587 29.126785 3 O -14.323289 22.054287 4 O -10.299771 15.957605 5 O -10.228718 15.959065 6 O -10.216331 15.953529 7 O -10.197364 15.955807 8 O -10.197353 15.956631 9 O -10.182385 15.951103 10 O -10.170270 15.954571 11 O -1.105610 2.508606 12 O -1.018611 2.834904 13 O -0.943866 1.788379 14 O -0.800099 1.627416 15 O -0.771010 1.564440 16 O -0.717295 1.419795 17 O -0.683726 1.587923 18 O -0.639725 1.595842 19 O -0.587937 1.598399 20 O -0.555973 1.573404 21 O -0.526340 1.364604 22 O -0.496996 1.232055 23 O -0.489215 1.489343 24 O -0.474276 1.968494 25 O -0.464960 1.295925 26 O -0.455689 1.315444 27 O -0.428382 1.370962 28 O -0.414509 1.517883 29 O -0.404883 1.336113 30 O -0.404659 1.049808 31 O -0.398749 1.298713 32 O -0.381077 1.498770 33 O -0.378829 1.231773 34 O -0.369334 1.285621 35 O -0.358009 1.967056 36 O -0.307500 2.170369 37 O -0.283014 2.382181 38 O -0.282292 1.376223 39 O -0.238441 1.726205 40 V -0.052028 1.645054 41 V 0.002400 0.342814 42 V 0.008488 0.350083 43 V 0.026520 0.273168 44 V 0.027290 0.304315 45 V 0.029068 0.306097 46 V 0.037018 0.297476 47 V 0.041072 0.277188 48 V 0.049373 0.420830 49 V 0.053845 0.295366 50 V 0.055645 0.890634 51 V 0.065930 0.409437 52 V 0.066993 0.374715 53 V 0.070230 0.372887 54 V 0.079398 0.707051 55 V 0.080606 0.344720 56 V 0.086268 0.511634 57 V 0.089049 0.329753 58 V 0.099178 0.392584 59 V 0.109876 0.392881 60 V 0.119406 0.918911 61 V 0.123398 0.437035 62 V 0.130697 0.734626 63 V 0.132925 0.610519 64 V 0.141855 0.653107 65 V 0.147676 0.580395 66 V 0.149592 0.715513 67 V 0.158078 0.646525 68 V 0.163709 0.541710 69 V 0.176486 0.720183 70 V 0.188144 0.882458 71 V 0.189431 0.887335 72 V 0.191805 0.696324 73 V 0.200463 0.870400 74 V 0.206586 0.822237 75 V 0.207119 0.794810 76 V 0.214427 0.731953 77 V 0.217420 1.398625 78 V 0.222919 0.922377 79 V 0.223629 0.821222 80 V 0.228821 1.111319 81 V 0.235035 0.818810 82 V 0.244475 1.088913 83 V 0.247635 1.054833 84 V 0.252154 1.381254 85 V 0.256478 0.859254 86 V 0.265408 0.828774 87 V 0.268535 1.333356 88 V 0.270956 0.645410 89 V 0.283237 0.840162 90 V 0.290041 0.775622 91 V 0.292435 1.009246 92 V 0.307255 0.782430 93 V 0.308981 0.983592 94 V 0.309751 0.754213 95 V 0.321361 0.973085 96 V 0.343004 1.196537 97 V 0.353410 0.959259 98 V 0.373950 1.053692 99 V 0.378960 1.894175 100 V 0.387933 1.200395 101 V 0.396033 0.861334 102 V 0.409111 0.983633 103 V 0.416287 0.883382 104 V 0.437195 1.435233 105 V 0.453082 1.785427 106 V 0.473219 1.091109 107 V 0.474589 1.002140 108 V 0.479735 1.377291 109 V 0.486983 1.230203 110 V 0.492870 1.457166 111 V 0.503509 1.090584 112 V 0.517512 1.241400 113 V 0.532718 1.825153 114 V 0.547739 1.644111 115 V 0.550228 1.560312 116 V 0.559188 1.573953 117 V 0.570163 1.385685 118 V 0.575196 1.374598 119 V 0.585572 1.516581 120 V 0.595939 1.460393 121 V 0.597969 1.512564 122 V 0.609893 1.729678 123 V 0.610955 1.595372 124 V 0.621314 1.696661 125 V 0.625244 1.623243 126 V 0.645664 1.504214 127 V 0.647571 1.746624 128 V 0.656679 1.592589 129 V 0.658423 1.869716 130 V 0.667726 1.840822 131 V 0.684991 1.720606 132 V 0.692712 1.493466 133 V 0.700797 1.839041 134 V 0.704903 2.282421 135 V 0.711348 1.874508 136 V 0.711888 1.747472 137 V 0.728505 1.909082 138 V 0.739974 1.649319 139 V 0.753989 1.847522 140 V 0.761531 1.868157 141 V 0.789973 1.750533 142 V 0.793028 1.562431 143 V 0.803239 1.862310 144 V 0.813350 1.617619 145 V 0.830395 1.883443 146 V 0.841849 2.023079 147 V 0.861118 1.735697 148 V 0.896393 1.595182 149 V 0.897423 1.663539 150 V 0.906934 1.911700 151 V 0.925332 1.688839 152 V 0.926189 1.578353 153 V 0.948552 1.614843 154 V 0.957523 1.731760 155 V 0.988922 1.714277 156 V 0.991779 1.912568 157 V 1.011057 2.092935 158 V 1.019650 1.716762 159 V 1.033142 1.889550 160 V 1.079980 1.950571 161 V 1.083808 1.903339 162 V 1.094074 1.891065 163 V 1.119503 2.337303 164 V 1.119628 2.175399 165 V 1.131017 2.030519 166 V 1.141412 2.052459 167 V 1.153248 1.890605 168 V 1.167631 2.412960 169 V 1.170844 1.973247 170 V 1.181895 2.048098 171 V 1.184670 2.149787 172 V 1.199981 2.031621 173 V 1.225129 2.353453 174 V 1.226380 1.897374 175 V 1.251517 2.171156 176 V 1.257386 2.221197 177 V 1.274721 2.268219 178 V 1.291484 2.023089 179 V 1.309318 2.470368 180 V 1.324436 2.253382 181 V 1.327934 2.478245 182 V 1.388157 2.721827 183 V 1.415333 2.693059 184 V 1.451430 2.096436 185 V 1.462042 2.877780 186 V 1.463374 2.114214 187 V 1.484415 2.482346 188 V 1.516998 2.606621 189 V 1.530774 2.375268 190 V 1.544703 3.017077 191 V 1.554058 2.395249 192 V 1.566252 2.693969 193 V 1.594607 2.500831 194 V 1.606540 2.646481 195 V 1.643227 3.289669 196 V 1.660258 3.095592 197 V 1.714343 2.430917 198 V 1.725339 2.495794 199 V 1.732743 3.309004 200 V 1.748058 2.623981 201 V 1.752374 3.474145 202 V 1.782693 2.962159 203 V 1.790209 3.177193 204 V 1.804553 2.910441 205 V 1.821219 2.886149 206 V 1.832463 2.813062 207 V 1.876357 2.631496 208 V 1.881322 2.690153 209 V 1.881693 2.827325 210 V 1.901983 2.824750 211 V 1.932888 2.859142 212 V 1.942098 3.214474 213 V 1.962778 2.733717 214 V 1.970010 3.126719 215 V 2.011966 3.193634 216 V 2.093296 2.935821 217 V 2.119014 3.234282 218 V 2.135322 3.746612 219 V 2.175181 3.719690 220 V 2.186840 3.478679 221 V 2.188156 3.880035 222 V 2.204433 3.790607 223 V 2.220235 3.995248 224 V 2.234002 3.651762 225 V 2.236411 3.725948 226 V 2.281863 4.020862 227 V 2.295495 3.842399 228 V 2.306534 3.660640 229 V 2.313436 4.251859 230 V 2.340061 3.284529 231 V 2.346288 4.182974 232 V 2.348442 4.182443 233 V 2.369117 3.966837 234 V 2.370248 3.246147 235 V 2.385808 3.272305 236 V 2.393243 3.703193 237 V 2.430326 3.682788 238 V 2.463895 3.469794 239 V 2.468430 3.618971 240 V 2.489721 3.269882 241 V 2.517440 3.841969 242 V 2.555485 4.120153 243 V 2.626942 3.982706 244 V 2.654881 4.017560 245 V 2.661991 4.050969 246 V 2.664806 4.269143 247 V 2.688621 4.040445 248 V 2.701584 4.192951 249 V 2.713586 4.411222 250 V 2.739975 4.603933 251 V 2.756116 4.324655 252 V 2.784196 4.279875 253 V 2.791914 5.587293 254 V 2.809634 4.451084 255 V 2.847342 4.400283 256 V 2.852321 5.778953 257 V 2.872637 4.640004 258 V 2.899262 4.783100 259 V 2.925787 5.348846 260 V 2.969725 6.041843 261 V 2.993634 4.917816 262 V 3.143447 5.610396 263 V 3.143908 5.695943 264 V 3.168185 5.414823 265 V 3.181476 5.822464 266 V 3.193800 5.390201 267 V 3.202099 5.677951 268 V 3.237838 5.913375 269 V 3.238022 5.981953 270 V 3.285599 6.045626 271 V 3.286812 5.795266 272 V 3.317030 5.906846 273 V 3.343135 5.373682 274 V 3.347964 5.837711 275 V 3.367605 5.662132 276 V 3.378020 5.732451 277 V 3.385062 5.526659 278 V 3.388927 5.746027 279 V 3.411147 5.492397 280 V 3.419859 5.222600 281 V 3.421614 5.845476 282 V 3.436357 5.455907 283 V 3.440390 5.466938 284 V 3.460096 5.985088 285 V 3.493809 6.247440 286 V 3.501891 5.233010 287 V 3.527254 6.103982 288 V 3.554453 5.649322 289 V 3.590488 6.360209 290 V 3.595647 5.349343 291 V 3.618090 5.685747 292 V 3.622428 6.002328 293 V 3.627849 5.953180 294 V 3.696354 5.399472 295 V 3.721140 6.176076 296 V 3.726968 6.287719 297 V 3.754989 6.217109 298 V 3.800315 6.633681 299 V 3.812105 5.652697 300 V 3.864433 6.549246 301 V 3.893834 6.472737 302 V 4.006882 6.417216 303 V 4.081571 6.461379 304 V 4.095757 6.186925 305 V 4.178895 6.129177 306 V 4.200708 6.457490 307 V 4.203135 6.212144 308 V 4.227661 6.335332 309 V 4.231377 6.342961 310 V 4.246583 6.185104 311 V 4.250272 6.380305 312 V 4.318842 8.590880 313 V 4.410635 7.144349 314 V 4.502124 7.184311 315 V 4.757393 8.018805 316 V 4.940726 9.198310 317 V 5.007375 11.762492 318 V 5.073052 11.814897 319 V 5.091906 9.176442 320 V 5.218700 7.661169 321 V 5.233645 7.844113 322 V 5.292939 7.836259 323 V 5.311493 11.662659 324 V 5.359862 7.848507 325 V 5.428413 11.631074 326 V 5.570146 8.180346 327 V 5.834624 12.125488 328 V 6.117743 12.284345 329 V 6.779291 10.187510 330 V 6.902536 10.330650 331 V 6.947282 10.382719 332 V 7.007543 10.428579 333 V 7.053354 10.498147 334 V 7.123197 10.527457 335 V 7.233460 10.669586 336 V 7.277692 10.709711 337 V 7.456372 10.899160 338 V 7.515108 11.014460 339 V 23.814844 60.313839 340 V 23.922471 60.321438 341 V 23.960548 60.361351 342 V 24.012312 60.411917 343 V 24.041692 60.403066 344 V 24.117336 60.454521 345 V 24.240400 60.507422 346 V 35.550076 89.005118 347 V 50.007871 123.691046 348 V 50.039866 123.678517 Total kinetic energy from orbitals= 4.779457016847D+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: C7H13O2N TS2 Storage needed: 365270 in NPA, 486016 in NBO (********** available) GSVD: LWork= 51174 too small for GESVD, short by 87021 words or 87021 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99933 -10.06218 2 C 1 S Val( 2S) 1.07060 -0.25299 3 C 1 S Ryd( 4S) 0.00085 0.99722 4 C 1 S Ryd( 3S) 0.00001 0.52424 5 C 1 S Ryd( 5S) 0.00001 23.49586 6 C 1 px Val( 2p) 1.18293 -0.10179 7 C 1 px Ryd( 4p) 0.00157 0.62484 8 C 1 px Ryd( 3p) 0.00073 0.46004 9 C 1 px Ryd( 5p) 0.00001 2.90264 10 C 1 py Val( 2p) 1.10638 -0.09747 11 C 1 py Ryd( 4p) 0.00214 0.67264 12 C 1 py Ryd( 3p) 0.00009 0.44151 13 C 1 py Ryd( 5p) 0.00005 2.94040 14 C 1 pz Val( 2p) 0.97621 -0.08680 15 C 1 pz Ryd( 4p) 0.00198 0.64022 16 C 1 pz Ryd( 3p) 0.00021 0.44307 17 C 1 pz Ryd( 5p) 0.00008 2.92531 18 C 1 dxy Ryd( 3d) 0.00123 1.89444 19 C 1 dxy Ryd( 4d) 0.00004 2.85739 20 C 1 dxz Ryd( 3d) 0.00058 1.71551 21 C 1 dxz Ryd( 4d) 0.00008 2.66179 22 C 1 dyz Ryd( 3d) 0.00166 2.00836 23 C 1 dyz Ryd( 4d) 0.00003 3.03131 24 C 1 dx2y2 Ryd( 3d) 0.00094 1.84330 25 C 1 dx2y2 Ryd( 4d) 0.00005 2.83764 26 C 1 dz2 Ryd( 3d) 0.00141 1.97129 27 C 1 dz2 Ryd( 4d) 0.00006 2.95906 28 N 2 S Cor( 1S) 1.99943 -14.15967 29 N 2 S Val( 2S) 1.28976 -0.53257 30 N 2 S Ryd( 3S) 0.01178 0.66282 31 N 2 S Ryd( 4S) 0.00026 2.13311 32 N 2 S Ryd( 5S) 0.00000 34.70262 33 N 2 px Val( 2p) 1.74196 -0.23668 34 N 2 px Ryd( 4p) 0.00947 0.75189 35 N 2 px Ryd( 3p) 0.00028 0.52138 36 N 2 px Ryd( 5p) 0.00004 4.00447 37 N 2 py Val( 2p) 1.27560 -0.21185 38 N 2 py Ryd( 4p) 0.00339 1.02149 39 N 2 py Ryd( 3p) 0.00078 0.58279 40 N 2 py Ryd( 5p) 0.00003 4.09408 41 N 2 pz Val( 2p) 1.23899 -0.21317 42 N 2 pz Ryd( 4p) 0.00166 0.89895 43 N 2 pz Ryd( 3p) 0.00069 0.55600 44 N 2 pz Ryd( 5p) 0.00006 4.07011 45 N 2 dxy Ryd( 3d) 0.00327 1.69122 46 N 2 dxy Ryd( 4d) 0.00009 5.08593 47 N 2 dxz Ryd( 3d) 0.00222 1.47179 48 N 2 dxz Ryd( 4d) 0.00017 5.02461 49 N 2 dyz Ryd( 3d) 0.00131 1.75545 50 N 2 dyz Ryd( 4d) 0.00013 5.19788 51 N 2 dx2y2 Ryd( 3d) 0.00207 1.53531 52 N 2 dx2y2 Ryd( 4d) 0.00019 5.03649 53 N 2 dz2 Ryd( 3d) 0.00126 1.66675 54 N 2 dz2 Ryd( 4d) 0.00018 5.17205 55 C 3 S Cor( 1S) 1.99900 -10.07523 56 C 3 S Val( 2S) 0.93240 -0.18436 57 C 3 S Ryd( 3S) 0.00333 1.17548 58 C 3 S Ryd( 4S) 0.00005 1.47096 59 C 3 S Ryd( 5S) 0.00003 21.37499 60 C 3 px Val( 2p) 1.09868 -0.05419 61 C 3 px Ryd( 4p) 0.00443 0.95350 62 C 3 px Ryd( 3p) 0.00035 0.48960 63 C 3 px Ryd( 5p) 0.00011 3.22547 64 C 3 py Val( 2p) 0.93958 -0.04546 65 C 3 py Ryd( 4p) 0.00326 0.90454 66 C 3 py Ryd( 3p) 0.00033 0.64676 67 C 3 py Ryd( 5p) 0.00019 3.44206 68 C 3 pz Val( 2p) 0.90658 -0.12507 69 C 3 pz Ryd( 4p) 0.00335 0.59728 70 C 3 pz Ryd( 3p) 0.00014 0.43728 71 C 3 pz Ryd( 5p) 0.00004 2.81674 72 C 3 dxy Ryd( 3d) 0.00134 2.51761 73 C 3 dxy Ryd( 4d) 0.00025 3.16912 74 C 3 dxz Ryd( 3d) 0.00016 2.04307 75 C 3 dxz Ryd( 4d) 0.00015 2.26287 76 C 3 dyz Ryd( 3d) 0.00062 2.16557 77 C 3 dyz Ryd( 4d) 0.00008 2.62495 78 C 3 dx2y2 Ryd( 3d) 0.00129 2.65898 79 C 3 dx2y2 Ryd( 4d) 0.00052 3.29961 80 C 3 dz2 Ryd( 3d) 0.00072 2.41234 81 C 3 dz2 Ryd( 4d) 0.00014 2.81378 82 C 4 S Cor( 1S) 1.99890 -10.03958 83 C 4 S Val( 2S) 0.99673 -0.20029 84 C 4 S Ryd( 4S) 0.00254 1.17627 85 C 4 S Ryd( 3S) 0.00005 0.90538 86 C 4 S Ryd( 5S) 0.00001 22.04507 87 C 4 px Val( 2p) 1.17539 -0.07280 88 C 4 px Ryd( 4p) 0.00541 1.16779 89 C 4 px Ryd( 5p) 0.00009 3.13279 90 C 4 px Ryd( 3p) 0.00010 0.56627 91 C 4 py Val( 2p) 1.08025 -0.08207 92 C 4 py Ryd( 4p) 0.00510 1.09496 93 C 4 py Ryd( 5p) 0.00020 3.03798 94 C 4 py Ryd( 3p) 0.00014 0.80122 95 C 4 pz Val( 2p) 1.04226 -0.12401 96 C 4 pz Ryd( 4p) 0.00117 0.58632 97 C 4 pz Ryd( 5p) 0.00003 2.72180 98 C 4 pz Ryd( 3p) 0.00007 0.44650 99 C 4 dxy Ryd( 3d) 0.00164 2.07588 100 C 4 dxy Ryd( 4d) 0.00028 3.55893 101 C 4 dxz Ryd( 3d) 0.00071 1.11832 102 C 4 dxz Ryd( 4d) 0.00007 3.06566 103 C 4 dyz Ryd( 3d) 0.00016 1.22723 104 C 4 dyz Ryd( 4d) 0.00018 3.18256 105 C 4 dx2y2 Ryd( 3d) 0.00092 1.88766 106 C 4 dx2y2 Ryd( 4d) 0.00058 3.65688 107 C 4 dz2 Ryd( 3d) 0.00148 1.66775 108 C 4 dz2 Ryd( 4d) 0.00005 3.39411 109 C 5 S Cor( 1S) 1.99935 -10.18255 110 C 5 S Val( 2S) 0.76762 -0.13227 111 C 5 S Ryd( 3S) 0.00310 0.97854 112 C 5 S Ryd( 4S) 0.00014 2.14523 113 C 5 S Ryd( 5S) 0.00005 20.68398 114 C 5 px Val( 2p) 0.78710 -0.00630 115 C 5 px Ryd( 4p) 0.02000 1.24248 116 C 5 px Ryd( 3p) 0.00016 0.52425 117 C 5 px Ryd( 5p) 0.00019 2.38185 118 C 5 py Val( 2p) 0.84603 -0.04681 119 C 5 py Ryd( 4p) 0.00593 1.47008 120 C 5 py Ryd( 3p) 0.00035 0.63147 121 C 5 py Ryd( 5p) 0.00021 2.28958 122 C 5 pz Val( 2p) 0.77203 -0.12649 123 C 5 pz Ryd( 4p) 0.00059 0.79505 124 C 5 pz Ryd( 3p) 0.00054 0.49916 125 C 5 pz Ryd( 5p) 0.00018 2.31333 126 C 5 dxy Ryd( 4d) 0.00291 3.28820 127 C 5 dxy Ryd( 3d) 0.00016 3.24168 128 C 5 dxz Ryd( 4d) 0.00190 2.66861 129 C 5 dxz Ryd( 3d) 0.00008 2.54871 130 C 5 dyz Ryd( 3d) 0.00152 2.35888 131 C 5 dyz Ryd( 4d) 0.00025 2.45311 132 C 5 dx2y2 Ryd( 3d) 0.00123 3.33113 133 C 5 dx2y2 Ryd( 4d) 0.00017 3.48133 134 C 5 dz2 Ryd( 3d) 0.00044 2.67744 135 C 5 dz2 Ryd( 4d) 0.00021 3.00705 136 O 6 S Cor( 1S) 1.99974 -18.83902 137 O 6 S Val( 2S) 1.70089 -0.88717 138 O 6 S Ryd( 4S) 0.00066 1.98480 139 O 6 S Ryd( 3S) 0.00021 1.10853 140 O 6 S Ryd( 5S) 0.00000 49.58284 141 O 6 px Val( 2p) 1.57341 -0.29846 142 O 6 px Ryd( 3p) 0.00066 0.62724 143 O 6 px Ryd( 4p) 0.00013 1.51052 144 O 6 px Ryd( 5p) 0.00012 5.35681 145 O 6 py Val( 2p) 1.84251 -0.26002 146 O 6 py Ryd( 3p) 0.00228 0.80463 147 O 6 py Ryd( 4p) 0.00016 1.21393 148 O 6 py Ryd( 5p) 0.00001 5.08484 149 O 6 pz Val( 2p) 1.47432 -0.25037 150 O 6 pz Ryd( 3p) 0.00129 0.56503 151 O 6 pz Ryd( 4p) 0.00010 1.06504 152 O 6 pz Ryd( 5p) 0.00001 4.85036 153 O 6 dxy Ryd( 3d) 0.00643 1.82935 154 O 6 dxy Ryd( 4d) 0.00010 7.00677 155 O 6 dxz Ryd( 3d) 0.00589 1.60611 156 O 6 dxz Ryd( 4d) 0.00005 6.88660 157 O 6 dyz Ryd( 3d) 0.00019 1.49434 158 O 6 dyz Ryd( 4d) 0.00001 6.75329 159 O 6 dx2y2 Ryd( 3d) 0.00692 2.02768 160 O 6 dx2y2 Ryd( 4d) 0.00003 7.00437 161 O 6 dz2 Ryd( 3d) 0.00232 1.74267 162 O 6 dz2 Ryd( 4d) 0.00001 6.88490 163 O 7 S Cor( 1S) 1.99972 -18.96400 164 O 7 S Val( 2S) 1.62884 -0.89288 165 O 7 S Ryd( 4S) 0.00298 1.34670 166 O 7 S Ryd( 3S) 0.00014 1.12888 167 O 7 S Ryd( 5S) 0.00000 49.44287 168 O 7 px Val( 2p) 1.74331 -0.34629 169 O 7 px Ryd( 3p) 0.00329 0.67187 170 O 7 px Ryd( 4p) 0.00067 0.94809 171 O 7 px Ryd( 5p) 0.00008 5.03590 172 O 7 py Val( 2p) 1.38539 -0.32242 173 O 7 py Ryd( 4p) 0.00219 1.26891 174 O 7 py Ryd( 3p) 0.00082 1.21502 175 O 7 py Ryd( 5p) 0.00006 5.01808 176 O 7 pz Val( 2p) 1.78877 -0.32634 177 O 7 pz Ryd( 3p) 0.00233 0.53769 178 O 7 pz Ryd( 4p) 0.00049 0.83571 179 O 7 pz Ryd( 5p) 0.00001 4.91313 180 O 7 dxy Ryd( 3d) 0.00138 2.75205 181 O 7 dxy Ryd( 4d) 0.00006 7.41335 182 O 7 dxz Ryd( 3d) 0.00148 2.03671 183 O 7 dxz Ryd( 4d) 0.00003 6.77750 184 O 7 dyz Ryd( 3d) 0.00044 2.05261 185 O 7 dyz Ryd( 4d) 0.00003 6.84492 186 O 7 dx2y2 Ryd( 3d) 0.00103 2.45088 187 O 7 dx2y2 Ryd( 4d) 0.00004 7.20667 188 O 7 dz2 Ryd( 3d) 0.00063 2.36026 189 O 7 dz2 Ryd( 4d) 0.00001 6.94467 190 C 8 S Cor( 1S) 1.99922 -10.10369 191 C 8 S Val( 2S) 1.02403 -0.25745 192 C 8 S Ryd( 3S) 0.00427 0.94354 193 C 8 S Ryd( 4S) 0.00017 1.48491 194 C 8 S Ryd( 5S) 0.00000 22.66122 195 C 8 px Val( 2p) 1.03316 -0.09889 196 C 8 px Ryd( 4p) 0.00258 0.67987 197 C 8 px Ryd( 3p) 0.00027 0.54435 198 C 8 px Ryd( 5p) 0.00019 2.76351 199 C 8 py Val( 2p) 0.76558 -0.07931 200 C 8 py Ryd( 4p) 0.00227 0.82100 201 C 8 py Ryd( 3p) 0.00050 0.48685 202 C 8 py Ryd( 5p) 0.00019 2.72536 203 C 8 pz Val( 2p) 1.19338 -0.10453 204 C 8 pz Ryd( 4p) 0.00172 0.67792 205 C 8 pz Ryd( 3p) 0.00037 0.50121 206 C 8 pz Ryd( 5p) 0.00012 2.78688 207 C 8 dxy Ryd( 3d) 0.00167 2.03603 208 C 8 dxy Ryd( 4d) 0.00019 3.23627 209 C 8 dxz Ryd( 3d) 0.00152 1.86393 210 C 8 dxz Ryd( 4d) 0.00017 3.00855 211 C 8 dyz Ryd( 3d) 0.00068 1.59756 212 C 8 dyz Ryd( 4d) 0.00011 2.56311 213 C 8 dx2y2 Ryd( 3d) 0.00136 1.76881 214 C 8 dx2y2 Ryd( 4d) 0.00020 2.98226 215 C 8 dz2 Ryd( 3d) 0.00172 1.89074 216 C 8 dz2 Ryd( 4d) 0.00011 3.03997 217 C 9 S Cor( 1S) 1.99936 -10.02979 218 C 9 S Val( 2S) 1.09494 -0.26536 219 C 9 S Ryd( 3S) 0.00103 0.78073 220 C 9 S Ryd( 4S) 0.00021 0.83375 221 C 9 S Ryd( 5S) 0.00000 23.19140 222 C 9 px Val( 2p) 1.14270 -0.09911 223 C 9 px Ryd( 4p) 0.00112 0.56910 224 C 9 px Ryd( 3p) 0.00018 0.27343 225 C 9 px Ryd( 5p) 0.00007 3.05561 226 C 9 py Val( 2p) 1.12908 -0.10134 227 C 9 py Ryd( 4p) 0.00177 0.63203 228 C 9 py Ryd( 3p) 0.00015 0.35606 229 C 9 py Ryd( 5p) 0.00007 3.04911 230 C 9 pz Val( 2p) 1.21234 -0.10038 231 C 9 pz Ryd( 4p) 0.00076 0.55666 232 C 9 pz Ryd( 3p) 0.00008 0.27449 233 C 9 pz Ryd( 5p) 0.00002 3.08792 234 C 9 dxy Ryd( 3d) 0.00153 2.02017 235 C 9 dxy Ryd( 4d) 0.00005 3.00657 236 C 9 dxz Ryd( 3d) 0.00156 1.90667 237 C 9 dxz Ryd( 4d) 0.00003 2.94418 238 C 9 dyz Ryd( 3d) 0.00011 1.60785 239 C 9 dyz Ryd( 4d) 0.00005 2.61933 240 C 9 dx2y2 Ryd( 3d) 0.00029 1.71260 241 C 9 dx2y2 Ryd( 4d) 0.00006 2.73515 242 C 9 dz2 Ryd( 3d) 0.00134 1.86203 243 C 9 dz2 Ryd( 4d) 0.00003 2.89057 244 H 10 S Val( 1S) 0.79281 0.02235 245 H 10 S Ryd( 2S) 0.00051 0.69407 246 H 10 S Ryd( 3S) 0.00010 2.05482 247 H 10 px Ryd( 2p) 0.00013 2.17228 248 H 10 py Ryd( 2p) 0.00026 2.69311 249 H 10 pz Ryd( 2p) 0.00010 1.93298 250 H 11 S Val( 1S) 0.79455 0.02992 251 H 11 S Ryd( 2S) 0.00095 0.90901 252 H 11 S Ryd( 3S) 0.00016 1.86251 253 H 11 px Ryd( 2p) 0.00017 2.28591 254 H 11 py Ryd( 2p) 0.00012 2.03054 255 H 11 pz Ryd( 2p) 0.00020 2.50909 256 H 12 S Val( 1S) 0.79455 0.02992 257 H 12 S Ryd( 2S) 0.00095 0.90901 258 H 12 S Ryd( 3S) 0.00016 1.86251 259 H 12 px Ryd( 2p) 0.00017 2.28591 260 H 12 py Ryd( 2p) 0.00012 2.03054 261 H 12 pz Ryd( 2p) 0.00020 2.50909 262 H 13 S Val( 1S) 0.81277 0.01887 263 H 13 S Ryd( 2S) 0.00128 0.69621 264 H 13 S Ryd( 3S) 0.00022 2.19412 265 H 13 px Ryd( 2p) 0.00022 2.38886 266 H 13 py Ryd( 2p) 0.00011 2.15403 267 H 13 pz Ryd( 2p) 0.00023 2.55342 268 H 14 S Val( 1S) 0.81277 0.01887 269 H 14 S Ryd( 2S) 0.00128 0.69621 270 H 14 S Ryd( 3S) 0.00022 2.19412 271 H 14 px Ryd( 2p) 0.00022 2.38886 272 H 14 py Ryd( 2p) 0.00011 2.15403 273 H 14 pz Ryd( 2p) 0.00023 2.55342 274 H 15 S Val( 1S) 0.77330 0.04787 275 H 15 S Ryd( 2S) 0.00191 1.39686 276 H 15 S Ryd( 3S) 0.00013 1.49096 277 H 15 px Ryd( 2p) 0.00041 2.90135 278 H 15 py Ryd( 2p) 0.00006 2.50858 279 H 15 pz Ryd( 2p) 0.00022 1.90389 280 H 16 S Val( 1S) 0.80898 0.03455 281 H 16 S Ryd( 2S) 0.00208 1.22453 282 H 16 S Ryd( 3S) 0.00018 1.72150 283 H 16 px Ryd( 2p) 0.00041 2.88766 284 H 16 py Ryd( 2p) 0.00013 2.47701 285 H 16 pz Ryd( 2p) 0.00019 1.93034 286 C 17 S Cor( 1S) 1.99933 -10.06218 287 C 17 S Val( 2S) 1.07060 -0.25299 288 C 17 S Ryd( 4S) 0.00085 0.99722 289 C 17 S Ryd( 3S) 0.00001 0.52424 290 C 17 S Ryd( 5S) 0.00001 23.49586 291 C 17 px Val( 2p) 1.18293 -0.10179 292 C 17 px Ryd( 4p) 0.00157 0.62484 293 C 17 px Ryd( 3p) 0.00073 0.46004 294 C 17 px Ryd( 5p) 0.00001 2.90264 295 C 17 py Val( 2p) 1.10638 -0.09747 296 C 17 py Ryd( 4p) 0.00214 0.67264 297 C 17 py Ryd( 3p) 0.00009 0.44151 298 C 17 py Ryd( 5p) 0.00005 2.94040 299 C 17 pz Val( 2p) 0.97621 -0.08680 300 C 17 pz Ryd( 4p) 0.00198 0.64022 301 C 17 pz Ryd( 3p) 0.00021 0.44307 302 C 17 pz Ryd( 5p) 0.00008 2.92531 303 C 17 dxy Ryd( 3d) 0.00123 1.89444 304 C 17 dxy Ryd( 4d) 0.00004 2.85739 305 C 17 dxz Ryd( 3d) 0.00058 1.71551 306 C 17 dxz Ryd( 4d) 0.00008 2.66179 307 C 17 dyz Ryd( 3d) 0.00166 2.00836 308 C 17 dyz Ryd( 4d) 0.00003 3.03131 309 C 17 dx2y2 Ryd( 3d) 0.00094 1.84330 310 C 17 dx2y2 Ryd( 4d) 0.00005 2.83764 311 C 17 dz2 Ryd( 3d) 0.00141 1.97129 312 C 17 dz2 Ryd( 4d) 0.00006 2.95906 313 H 18 S Val( 1S) 0.83172 0.01013 314 H 18 S Ryd( 2S) 0.00218 0.76230 315 H 18 S Ryd( 3S) 0.00017 2.02492 316 H 18 px Ryd( 2p) 0.00025 2.72359 317 H 18 py Ryd( 2p) 0.00014 2.08634 318 H 18 pz Ryd( 2p) 0.00013 2.08096 319 H 19 S Val( 1S) 0.79952 0.03033 320 H 19 S Ryd( 2S) 0.00064 0.71307 321 H 19 S Ryd( 3S) 0.00022 2.02663 322 H 19 px Ryd( 2p) 0.00012 1.99414 323 H 19 py Ryd( 2p) 0.00013 2.27419 324 H 19 pz Ryd( 2p) 0.00023 2.70391 325 H 20 S Val( 1S) 0.80376 0.02454 326 H 20 S Ryd( 2S) 0.00073 0.49500 327 H 20 S Ryd( 3S) 0.00020 2.22706 328 H 20 px Ryd( 2p) 0.00014 2.25136 329 H 20 py Ryd( 2p) 0.00022 2.62119 330 H 20 pz Ryd( 2p) 0.00010 2.11196 331 H 21 S Val( 1S) 0.80376 0.02454 332 H 21 S Ryd( 2S) 0.00073 0.49500 333 H 21 S Ryd( 3S) 0.00020 2.22706 334 H 21 px Ryd( 2p) 0.00014 2.25136 335 H 21 py Ryd( 2p) 0.00022 2.62119 336 H 21 pz Ryd( 2p) 0.00010 2.11196 337 H 22 S Val( 1S) 0.79952 0.03033 338 H 22 S Ryd( 2S) 0.00064 0.71307 339 H 22 S Ryd( 3S) 0.00022 2.02663 340 H 22 px Ryd( 2p) 0.00012 1.99414 341 H 22 py Ryd( 2p) 0.00013 2.27419 342 H 22 pz Ryd( 2p) 0.00023 2.70391 343 H 23 S Val( 1S) 0.83172 0.01013 344 H 23 S Ryd( 2S) 0.00218 0.76230 345 H 23 S Ryd( 3S) 0.00017 2.02492 346 H 23 px Ryd( 2p) 0.00025 2.72359 347 H 23 py Ryd( 2p) 0.00014 2.08634 348 H 23 pz Ryd( 2p) 0.00013 2.08096 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 WARNING: Population inversion found on atom C 1 Population inversion found on atom N 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom O 6 Population inversion found on atom O 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.34925 1.99933 4.33612 0.01380 6.34925 N 2 -0.58508 1.99943 5.54632 0.03933 7.58508 C 3 0.10290 1.99900 3.87723 0.02086 5.89710 C 4 -0.31450 1.99890 4.29463 0.02097 6.31450 C 5 0.78756 1.99935 3.17278 0.04031 5.21244 O 6 -0.61845 1.99974 6.59113 0.02757 8.61845 O 7 -0.56421 1.99972 6.54631 0.01818 8.56421 C 8 -0.03572 1.99922 4.01614 0.02036 6.03572 C 9 -0.58894 1.99936 4.57906 0.01052 6.58894 H 10 0.20609 0.00000 0.79281 0.00110 0.79391 H 11 0.20385 0.00000 0.79455 0.00160 0.79615 H 12 0.20385 0.00000 0.79455 0.00160 0.79615 H 13 0.18517 0.00000 0.81277 0.00205 0.81483 H 14 0.18517 0.00000 0.81277 0.00205 0.81483 H 15 0.22396 0.00000 0.77330 0.00274 0.77604 H 16 0.18804 0.00000 0.80898 0.00298 0.81196 C 17 -0.34925 1.99933 4.33612 0.01380 6.34925 H 18 0.16541 0.00000 0.83172 0.00287 0.83459 H 19 0.19914 0.00000 0.79952 0.00134 0.80086 H 20 0.19485 0.00000 0.80376 0.00139 0.80515 H 21 0.19485 0.00000 0.80376 0.00139 0.80515 H 22 0.19914 0.00000 0.79952 0.00134 0.80086 H 23 0.16541 0.00000 0.83172 0.00287 0.83459 ======================================================================= * Total * -0.00000 19.99339 57.75558 0.25103 78.00000 Natural Population -------------------------------------------------------- Core 19.99339 ( 99.9670% of 20) Valence 57.75558 ( 99.5786% of 58) Natural Minimal Basis 77.74897 ( 99.6782% of 78) Natural Rydberg Basis 0.25103 ( 0.3218% of 78) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.27)3d( 0.01)4p( 0.01) N 2 [core]2S( 1.29)2p( 4.26)3S( 0.01)3d( 0.01)4p( 0.01) C 3 [core]2S( 0.93)2p( 2.94)4p( 0.01) C 4 [core]2S( 1.00)2p( 3.30)4p( 0.01) C 5 [core]2S( 0.77)2p( 2.41)4p( 0.03)4d( 0.01) O 6 [core]2S( 1.70)2p( 4.89)3d( 0.02) O 7 [core]2S( 1.63)2p( 4.92)3p( 0.01) C 8 [core]2S( 1.02)2p( 2.99)3d( 0.01)4p( 0.01) C 9 [core]2S( 1.09)2p( 3.48) H 10 1S( 0.79) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.81) H 14 1S( 0.81) H 15 1S( 0.77) H 16 1S( 0.81) C 17 [core]2S( 1.07)2p( 3.27)3d( 0.01)4p( 0.01) H 18 1S( 0.83) H 19 1S( 0.80) H 20 1S( 0.80) H 21 1S( 0.80) H 22 1S( 0.80) H 23 1S( 0.83) 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 76.26857 1.73143 10 26 0 3 5 3 0.16 2(2) 1.90 75.44128 2.55872 10 27 0 2 4 3 1.02 3(3) 1.90 75.93959 2.06041 10 26 0 3 5 3 0.16 4(4) 1.90 75.44128 2.55872 10 27 0 2 4 3 1.02 5(5) 1.90 75.93959 2.06041 10 26 0 3 5 3 0.16 6(6) 1.90 75.44128 2.55872 10 27 0 2 4 3 1.02 7(7) 1.90 75.93959 2.06041 10 26 0 3 5 3 0.16 8(8) 1.90 75.44128 2.55872 10 27 0 2 4 3 1.02 9(9) 1.90 75.93959 2.06041 10 26 0 3 5 3 0.16 10(1) 1.80 76.52233 1.47767 10 25 0 4 2 3 0.16 11(2) 1.80 76.54395 1.45605 10 25 0 4 1 2 0.70 12(3) 1.80 76.52233 1.47767 10 25 0 4 2 3 0.16 13(4) 1.80 76.54395 1.45605 10 25 0 4 1 2 0.70 14(5) 1.80 76.52233 1.47767 10 25 0 4 2 3 0.16 15(6) 1.80 76.54395 1.45605 10 25 0 4 1 2 0.70 16(7) 1.80 76.52233 1.47767 10 25 0 4 2 3 0.16 17(8) 1.80 76.54395 1.45605 10 25 0 4 1 2 0.70 18(9) 1.80 76.52233 1.47767 10 25 0 4 2 3 0.16 19(1) 1.70 77.05233 0.94767 10 24 0 5 0 2 0.16 20(2) 1.70 77.05233 0.94767 10 24 0 5 0 2 0.16 21(1) 1.60 77.05233 0.94767 10 24 0 5 0 2 0.16 22(2) 1.60 77.05233 0.94767 10 24 0 5 0 2 0.16 23(1) 1.50 77.05233 0.94767 10 24 0 5 0 2 0.16 24(2) 1.50 77.05233 0.94767 10 24 0 5 0 2 0.16 25(1) 1.70 77.05233 0.94767 10 24 0 5 0 2 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 19.99337 ( 99.967% of 20) Valence Lewis 57.05895 ( 98.378% of 58) ================== ============================ Total Lewis 77.05233 ( 98.785% of 78) ----------------------------------------------------- Valence non-Lewis 0.80064 ( 1.026% of 78) Rydberg non-Lewis 0.14703 ( 0.189% of 78) ================== ============================ Total non-Lewis 0.94767 ( 1.215% of 78) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97730) BD ( 1) C 1 - N 2 ( 38.14%) 0.6176* C 1 s( 24.88%)p 3.01( 74.96%)d 0.01( 0.17%) 0.0003 0.4984 0.0196 -0.0005 0.0008 0.1420 -0.0266 0.0069 -0.0003 -0.4622 0.0195 0.0039 -0.0009 0.7168 -0.0270 -0.0086 0.0017 -0.0039 -0.0020 0.0091 0.0018 -0.0305 -0.0004 -0.0114 0.0010 0.0220 -0.0003 ( 61.86%) 0.7865* N 2 s( 27.95%)p 2.57( 71.87%)d 0.01( 0.18%) -0.0000 0.5281 -0.0242 -0.0010 -0.0001 -0.1115 -0.0229 0.0008 0.0002 0.4550 -0.0071 -0.0023 -0.0003 -0.7058 0.0220 0.0046 -0.0007 -0.0134 -0.0014 0.0297 -0.0019 -0.0208 -0.0031 -0.0117 0.0020 0.0141 0.0009 2. (1.98844) BD ( 1) C 1 - H 21 ( 59.83%) 0.7735* C 1 s( 24.58%)p 3.06( 75.32%)d 0.00( 0.10%) -0.0001 0.4957 -0.0014 0.0002 -0.0001 0.5030 0.0064 0.0019 0.0000 0.7070 0.0077 0.0008 -0.0007 0.0127 0.0128 -0.0046 0.0011 0.0258 0.0008 0.0018 -0.0007 0.0049 -0.0008 -0.0084 0.0009 -0.0163 0.0002 ( 40.17%) 0.6338* H 21 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0013 0.0002 -0.0088 -0.0138 0.0027 3. (1.99094) BD ( 1) C 1 - H 22 ( 60.07%) 0.7750* C 1 s( 25.08%)p 2.98( 74.81%)d 0.00( 0.10%) -0.0001 0.5008 -0.0019 0.0007 -0.0001 0.1957 0.0004 0.0029 -0.0004 -0.4776 -0.0159 0.0032 -0.0002 -0.6939 -0.0021 -0.0035 0.0005 -0.0057 -0.0013 -0.0105 -0.0003 0.0264 -0.0002 -0.0071 -0.0010 0.0108 0.0011 ( 39.93%) 0.6319* H 22 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0011 0.0000 -0.0033 0.0072 0.0145 4. (1.99480) BD ( 1) C 1 - H 23 ( 59.08%) 0.7686* C 1 s( 25.47%)p 2.92( 74.43%)d 0.00( 0.10%) -0.0000 -0.5046 0.0084 0.0005 0.0004 0.8287 0.0084 0.0044 0.0002 -0.2365 0.0080 -0.0024 0.0005 0.0325 -0.0164 0.0028 -0.0010 0.0134 0.0010 -0.0007 -0.0007 -0.0026 0.0012 -0.0231 -0.0012 0.0177 -0.0001 ( 40.92%) 0.6397* H 23 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0063 -0.0003 -0.0153 0.0059 -0.0032 5. (1.98212) BD ( 1) N 2 - C 3 ( 61.11%) 0.7817* N 2 s( 29.36%)p 2.40( 70.44%)d 0.01( 0.20%) 0.0000 0.5416 -0.0154 0.0008 -0.0001 -0.4148 -0.0044 -0.0007 0.0013 -0.7293 0.0204 0.0044 0.0006 -0.0000 0.0000 0.0000 -0.0000 0.0435 0.0008 0.0000 -0.0000 -0.0000 -0.0000 -0.0024 -0.0002 -0.0106 -0.0053 ( 38.89%) 0.6236* C 3 s( 29.25%)p 2.42( 70.65%)d 0.00( 0.10%) 0.0000 0.5407 -0.0100 0.0021 -0.0006 0.4514 -0.0205 0.0001 -0.0002 0.7084 -0.0198 -0.0087 -0.0016 -0.0000 -0.0000 0.0000 -0.0000 0.0271 -0.0039 0.0000 0.0000 -0.0000 -0.0000 -0.0087 0.0010 -0.0143 0.0010 6. (1.97730) BD ( 1) N 2 - C 17 ( 61.86%) 0.7865* N 2 s( 27.95%)p 2.57( 71.87%)d 0.01( 0.18%) -0.0000 0.5281 -0.0242 -0.0010 -0.0001 -0.1115 -0.0229 0.0008 0.0002 0.4550 -0.0071 -0.0023 -0.0003 0.7058 -0.0220 -0.0046 0.0007 -0.0134 -0.0014 -0.0297 0.0019 0.0208 0.0031 -0.0117 0.0020 0.0141 0.0009 ( 38.14%) 0.6176* C 17 s( 24.88%)p 3.01( 74.96%)d 0.01( 0.17%) 0.0003 0.4984 0.0196 -0.0005 0.0008 0.1420 -0.0266 0.0069 -0.0003 -0.4622 0.0195 0.0039 -0.0009 -0.7168 0.0270 0.0086 -0.0017 -0.0039 -0.0020 -0.0091 -0.0018 0.0305 0.0004 -0.0114 0.0010 0.0220 -0.0003 7. (1.98240) BD ( 1) C 3 - C 4 ( 49.25%) 0.7018* C 3 s( 40.57%)p 1.46( 59.33%)d 0.00( 0.11%) 0.0000 0.6363 -0.0280 -0.0009 0.0011 0.3300 -0.0056 -0.0007 0.0061 -0.6957 0.0154 0.0039 -0.0033 0.0000 0.0000 -0.0000 0.0000 -0.0216 0.0018 -0.0000 -0.0000 0.0000 0.0000 -0.0140 0.0017 -0.0189 -0.0067 ( 50.75%) 0.7124* C 4 s( 39.48%)p 1.53( 60.41%)d 0.00( 0.11%) 0.0000 0.6276 -0.0305 -0.0006 -0.0005 -0.3190 -0.0061 -0.0037 0.0040 0.7081 -0.0296 0.0016 -0.0039 -0.0000 -0.0000 0.0000 0.0000 -0.0167 -0.0091 0.0000 -0.0000 -0.0000 0.0000 -0.0094 -0.0086 -0.0244 -0.0004 8. (1.90211) BD ( 2) C 3 - C 4 ( 46.34%) 0.6807* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0347 0.0047 0.0002 0.0000 0.0000 0.0101 -0.0016 -0.0213 -0.0002 0.0000 0.0000 0.0000 0.0000 ( 53.66%) 0.7325* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0209 0.0036 0.0066 0.0000 0.0000 -0.0207 0.0006 0.0064 0.0102 0.0000 0.0000 0.0000 0.0000 9. (1.97941) BD ( 1) C 3 - H 16 ( 60.26%) 0.7763* C 3 s( 30.24%)p 2.30( 69.68%)d 0.00( 0.08%) 0.0003 -0.5491 -0.0290 0.0009 0.0008 0.8276 0.0077 0.0049 -0.0019 -0.1088 -0.0075 -0.0031 -0.0007 -0.0000 -0.0000 0.0000 -0.0000 0.0038 0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0237 0.0019 0.0124 0.0052 ( 39.74%) 0.6304* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0070 0.0000 -0.0206 -0.0020 -0.0000 10. (1.97479) BD ( 1) C 4 - C 5 ( 50.63%) 0.7115* C 4 s( 30.74%)p 2.25( 69.13%)d 0.00( 0.13%) 0.0001 0.5544 0.0027 0.0008 0.0014 -0.4546 -0.0152 -0.0019 0.0047 -0.6958 0.0146 0.0040 0.0029 -0.0000 -0.0000 0.0000 0.0000 0.0275 0.0060 0.0000 -0.0000 -0.0000 0.0000 -0.0075 -0.0012 -0.0219 0.0009 ( 49.37%) 0.7026* C 5 s( 38.56%)p 1.59( 61.40%)d 0.00( 0.05%) -0.0001 0.6206 0.0211 0.0021 0.0017 0.4088 0.0022 -0.0049 0.0005 0.6678 0.0269 -0.0108 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0181 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0032 0.0038 0.0007 0.0080 11. (1.97465) BD ( 1) C 4 - H 15 ( 61.32%) 0.7830* C 4 s( 29.76%)p 2.36( 70.19%)d 0.00( 0.05%) -0.0003 0.5451 0.0216 -0.0001 -0.0009 0.8307 0.0051 -0.0024 0.0014 -0.1082 0.0005 0.0016 0.0012 -0.0000 -0.0000 0.0000 0.0000 -0.0018 -0.0023 0.0000 -0.0000 -0.0000 0.0000 0.0134 0.0114 -0.0138 -0.0016 ( 38.68%) 0.6220* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0025 0.0002 -0.0204 -0.0003 0.0000 12. (1.99567) BD ( 1) C 5 - O 6 ( 35.01%) 0.5917* C 5 s( 34.14%)p 1.93( 65.76%)d 0.00( 0.09%) 0.0001 0.5836 -0.0294 -0.0025 -0.0022 -0.8072 0.0608 0.0082 0.0019 -0.0473 -0.0005 0.0006 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0030 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0237 -0.0107 -0.0130 0.0069 ( 64.99%) 0.8062* O 6 s( 41.14%)p 1.42( 58.32%)d 0.01( 0.54%) 0.0000 0.6414 0.0038 -0.0090 -0.0000 0.7631 -0.0154 0.0017 -0.0030 0.0250 -0.0003 0.0011 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0016 0.0004 0.0000 0.0000 0.0000 0.0000 0.0636 0.0043 -0.0360 -0.0024 13. (1.98690) BD ( 2) C 5 - O 6 ( 29.44%) 0.5426* C 5 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0261 0.0262 -0.0151 0.0000 0.0000 -0.0394 0.0017 -0.0038 -0.0029 0.0000 0.0000 0.0000 0.0000 ( 70.56%) 0.8400* O 6 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0084 0.0053 -0.0026 0.0000 0.0000 0.0615 0.0012 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 14. (1.99184) BD ( 1) C 5 - O 7 ( 31.10%) 0.5577* C 5 s( 27.28%)p 2.66( 72.52%)d 0.01( 0.20%) -0.0000 0.5223 -0.0011 -0.0006 -0.0017 0.4184 -0.0307 -0.0031 0.0090 -0.7408 0.0120 0.0043 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0362 0.0105 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0054 -0.0192 0.0062 ( 68.90%) 0.8300* O 7 s( 32.16%)p 2.11( 67.76%)d 0.00( 0.08%) -0.0001 0.5671 -0.0055 0.0011 -0.0002 -0.4758 0.0016 0.0014 0.0023 0.6716 -0.0131 -0.0037 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0002 -0.0141 -0.0015 15. (1.98937) BD ( 1) O 7 - C 8 ( 69.45%) 0.8333* O 7 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.05%) -0.0001 0.5327 -0.0173 -0.0001 0.0000 -0.4099 -0.0058 0.0045 0.0022 -0.7396 0.0169 0.0097 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0177 0.0044 0.0000 0.0000 0.0000 0.0000 0.0033 -0.0020 -0.0125 -0.0003 ( 30.55%) 0.5528* C 8 s( 19.66%)p 4.07( 80.06%)d 0.01( 0.27%) 0.0001 0.4424 -0.0306 0.0021 -0.0012 0.4027 -0.0302 0.0073 -0.0028 0.7982 -0.0190 -0.0094 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0292 0.0138 -0.0000 -0.0000 -0.0000 0.0000 -0.0312 0.0021 -0.0264 -0.0034 16. (1.99106) BD ( 1) C 8 - C 9 ( 50.52%) 0.7107* C 8 s( 30.93%)p 2.23( 68.99%)d 0.00( 0.08%) -0.0000 0.5551 -0.0332 -0.0013 0.0002 0.5759 -0.0005 -0.0070 0.0031 -0.5983 0.0079 0.0114 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0251 0.0003 0.0000 0.0000 0.0000 -0.0000 0.0055 -0.0016 -0.0131 0.0005 ( 49.48%) 0.7034* C 9 s( 29.09%)p 2.43( 70.79%)d 0.00( 0.12%) 0.0003 0.5389 -0.0237 0.0021 -0.0000 -0.5758 0.0131 -0.0102 0.0013 0.6131 -0.0100 0.0088 -0.0019 0.0000 0.0000 -0.0000 0.0000 -0.0285 0.0027 0.0000 0.0000 0.0000 -0.0000 -0.0029 0.0006 -0.0183 0.0033 17. (1.98456) BD ( 1) C 8 - H 13 ( 59.66%) 0.7724* C 8 s( 24.84%)p 3.02( 75.05%)d 0.00( 0.11%) 0.0000 -0.4979 -0.0225 0.0000 -0.0002 0.5006 -0.0014 0.0020 -0.0007 0.0214 -0.0014 0.0053 0.0019 -0.7065 -0.0152 -0.0069 -0.0017 0.0027 -0.0017 0.0244 0.0023 0.0015 -0.0009 -0.0105 -0.0001 -0.0201 0.0008 ( 40.34%) 0.6351* H 13 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0034 0.0004 -0.0127 0.0001 0.0130 18. (1.98456) BD ( 1) C 8 - H 14 ( 59.66%) 0.7724* C 8 s( 24.84%)p 3.02( 75.05%)d 0.00( 0.11%) 0.0000 -0.4979 -0.0225 0.0000 -0.0002 0.5006 -0.0014 0.0020 -0.0007 0.0214 -0.0014 0.0053 0.0019 0.7065 0.0152 0.0069 0.0017 0.0027 -0.0017 -0.0244 -0.0023 -0.0015 0.0009 -0.0105 -0.0001 -0.0201 0.0008 ( 40.34%) 0.6351* H 14 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0034 0.0004 -0.0127 0.0001 -0.0130 19. (1.98198) BD ( 1) C 9 - H 10 ( 60.12%) 0.7754* C 9 s( 23.23%)p 3.30( 76.68%)d 0.00( 0.10%) 0.0001 -0.4819 -0.0078 0.0003 -0.0003 0.3865 0.0140 -0.0013 0.0008 0.7856 -0.0030 -0.0056 -0.0005 -0.0000 -0.0000 0.0000 -0.0000 -0.0227 -0.0014 -0.0000 -0.0000 -0.0000 0.0000 0.0112 0.0026 0.0176 -0.0013 ( 39.88%) 0.6315* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0001 -0.0053 -0.0159 0.0000 20. (1.98804) BD ( 1) C 9 - H 11 ( 60.28%) 0.7764* C 9 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.09%) -0.0000 0.4885 0.0068 -0.0005 -0.0001 0.5085 -0.0043 -0.0016 -0.0000 0.0492 0.0089 0.0021 -0.0015 -0.7066 -0.0096 0.0017 -0.0016 0.0017 0.0018 -0.0247 -0.0013 -0.0051 0.0014 0.0065 0.0014 0.0160 0.0009 ( 39.72%) 0.6303* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 -0.0101 0.0000 0.0124 21. (1.98804) BD ( 1) C 9 - H 12 ( 60.28%) 0.7764* C 9 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.09%) -0.0000 0.4885 0.0068 -0.0005 -0.0001 0.5085 -0.0043 -0.0016 -0.0000 0.0492 0.0089 0.0021 -0.0015 0.7066 0.0096 -0.0017 0.0016 0.0017 0.0018 0.0247 0.0013 0.0051 -0.0014 0.0065 0.0014 0.0160 0.0009 ( 39.72%) 0.6303* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 -0.0101 0.0000 -0.0124 22. (1.99480) BD ( 1) C 17 - H 18 ( 59.08%) 0.7686* C 17 s( 25.47%)p 2.92( 74.43%)d 0.00( 0.10%) -0.0000 -0.5046 0.0084 0.0005 0.0004 0.8287 0.0084 0.0044 0.0002 -0.2365 0.0080 -0.0024 0.0005 -0.0325 0.0164 -0.0028 0.0010 0.0134 0.0010 0.0007 0.0007 0.0026 -0.0012 -0.0231 -0.0012 0.0177 -0.0001 ( 40.92%) 0.6397* H 18 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0063 -0.0003 -0.0153 0.0059 0.0032 23. (1.99094) BD ( 1) C 17 - H 19 ( 60.07%) 0.7750* C 17 s( 25.08%)p 2.98( 74.81%)d 0.00( 0.10%) -0.0001 0.5008 -0.0019 0.0007 -0.0001 0.1957 0.0004 0.0029 -0.0004 -0.4776 -0.0159 0.0032 -0.0002 0.6939 0.0021 0.0035 -0.0005 -0.0057 -0.0013 0.0105 0.0003 -0.0264 0.0002 -0.0071 -0.0010 0.0108 0.0011 ( 39.93%) 0.6319* H 19 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0011 0.0000 -0.0033 0.0072 -0.0145 24. (1.98844) BD ( 1) C 17 - H 20 ( 59.83%) 0.7735* C 17 s( 24.58%)p 3.06( 75.32%)d 0.00( 0.10%) -0.0001 0.4957 -0.0014 0.0002 -0.0001 0.5030 0.0064 0.0019 0.0000 0.7070 0.0077 0.0008 -0.0007 -0.0127 -0.0128 0.0046 -0.0011 0.0258 0.0008 -0.0018 0.0007 -0.0049 0.0008 -0.0084 0.0009 -0.0163 0.0002 ( 40.17%) 0.6338* H 20 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0013 0.0002 -0.0088 -0.0138 -0.0027 25. (1.99932) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 26. (1.99943) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 27. (1.99900) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 28. (1.99890) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 29. (1.99935) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 30. (1.99974) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 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 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 31. (1.99972) CR ( 1) O 7 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 32. (1.99921) CR ( 1) C 8 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 33. (1.99936) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 34. (1.99932) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 35. (1.89274) LP ( 1) N 2 s( 15.07%)p 5.63( 84.81%)d 0.01( 0.13%) 0.0002 0.3841 0.0562 0.0020 0.0003 0.8926 0.0322 0.0067 0.0008 -0.2237 -0.0134 -0.0024 0.0008 0.0000 -0.0000 -0.0000 0.0000 0.0114 -0.0013 -0.0000 0.0000 0.0000 0.0000 -0.0291 0.0041 0.0163 -0.0019 36. (1.97926) LP ( 1) O 6 s( 58.81%)p 0.70( 41.09%)d 0.00( 0.10%) -0.0005 0.7668 -0.0014 0.0050 0.0000 -0.6407 0.0019 -0.0025 -0.0041 -0.0204 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0267 -0.0004 0.0173 0.0005 37. (1.84932) LP ( 2) O 6 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) -0.0001 -0.0004 0.0017 -0.0012 0.0000 -0.0322 -0.0005 0.0002 -0.0003 0.9977 0.0110 -0.0069 0.0010 0.0000 0.0000 0.0000 0.0000 0.0577 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0007 0.0006 -0.0002 38. (1.96660) LP ( 1) O 7 s( 39.45%)p 1.53( 60.51%)d 0.00( 0.04%) -0.0002 0.6280 0.0133 0.0004 0.0001 0.7775 0.0097 0.0072 0.0027 0.0208 -0.0018 -0.0034 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0009 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0195 0.0024 0.0062 0.0008 39. (1.79058) LP ( 2) O 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0083 0.0035 -0.0019 0.0000 0.0000 -0.0278 0.0038 0.0115 -0.0032 0.0000 0.0000 0.0000 0.0000 40. (0.00227) RY*( 1) C 1 s( 9.21%)p 7.84( 72.19%)d 2.02( 18.60%) 0.0000 0.0015 0.3030 -0.0095 0.0132 -0.0155 0.2236 0.3071 0.0090 0.0258 -0.4218 -0.0393 -0.0288 0.0012 -0.6276 -0.0482 -0.0125 0.1337 0.0564 -0.2362 0.0065 0.0760 0.0460 0.0154 -0.0582 0.3059 0.0632 41. (0.00206) RY*( 2) C 1 s( 3.57%)p21.48( 76.71%)d 5.52( 19.72%) 0.0000 0.0011 0.1874 -0.0047 0.0234 -0.0225 0.3483 0.3601 0.0246 -0.0083 0.6951 -0.0911 -0.0178 -0.0164 0.0837 -0.1047 0.0702 0.2743 0.0347 -0.2692 -0.0306 -0.1310 -0.0039 -0.1471 -0.0915 -0.0091 -0.0113 42. (0.00102) RY*( 3) C 1 s( 9.41%)p 8.48( 79.75%)d 1.15( 10.84%) -0.0000 0.0106 0.2997 0.0044 -0.0642 0.0006 0.7365 -0.3622 -0.0355 -0.0173 -0.1351 0.0953 0.1344 0.0185 0.1502 0.0082 -0.2322 -0.0530 0.0091 0.1990 -0.1467 0.0643 -0.0974 -0.0196 0.0259 -0.1587 0.0672 43. (0.00046) RY*( 4) C 1 s( 24.23%)p 2.55( 61.74%)d 0.58( 14.03%) 0.0000 -0.0028 0.4875 0.0481 -0.0479 -0.0107 -0.3014 -0.3281 -0.0631 0.0220 0.3674 -0.1042 0.0696 -0.0379 -0.4597 0.2214 -0.0451 -0.0981 -0.0387 0.2540 -0.0508 -0.1156 0.0034 -0.1698 0.1193 -0.0187 -0.0732 44. (0.00016) RY*( 5) C 1 s( 0.98%)p13.94( 13.68%)d86.99( 85.34%) 0.0000 0.0022 -0.0647 0.0674 -0.0328 0.0043 0.0704 -0.1395 0.0434 -0.0035 -0.0498 0.2274 0.1450 -0.0034 -0.1345 0.1201 0.0519 -0.1313 0.0810 -0.4209 0.4591 -0.3396 0.2284 -0.1439 0.1666 -0.3860 0.2770 45. (0.00013) RY*( 6) C 1 s( 8.79%)p 4.63( 40.71%)d 5.75( 50.50%) -0.0000 0.0038 0.2643 -0.1301 -0.0327 0.0046 -0.0700 -0.1098 0.1763 -0.0127 -0.0616 -0.1565 -0.0657 0.0192 0.2033 0.5297 -0.0634 0.2324 -0.2608 -0.3245 0.2598 0.2904 -0.0712 0.2271 -0.1627 -0.0959 -0.1832 46. (0.00013) RY*( 7) C 1 s( 12.67%)p 1.95( 24.73%)d 4.94( 62.60%) -0.0000 -0.0070 0.3016 0.1887 -0.0106 -0.0057 -0.2394 0.3226 -0.0445 -0.0136 -0.2035 -0.0476 -0.0280 0.0107 0.1804 0.0124 0.0802 0.1767 0.0690 0.0774 -0.2017 0.2609 -0.1109 -0.2928 0.1687 -0.4575 0.3734 47. (0.00006) RY*( 8) C 1 s( 1.58%)p29.89( 47.35%)d32.24( 51.07%) 48. (0.00003) RY*( 9) C 1 s( 12.04%)p 4.52( 54.43%)d 2.79( 33.54%) 49. (0.00000) RY*(10) C 1 s( 79.29%)p 0.05( 3.99%)d 0.21( 16.72%) 50. (0.00000) RY*(11) C 1 s( 1.83%)p44.14( 80.72%)d 9.54( 17.45%) 51. (0.00000) RY*(12) C 1 s( 2.51%)p37.07( 92.98%)d 1.80( 4.51%) 52. (0.00000) RY*(13) C 1 s( 0.06%)p99.99( 94.68%)d93.17( 5.26%) 53. (0.00000) RY*(14) C 1 s( 1.33%)p 8.14( 10.85%)d65.85( 87.81%) 54. (0.00000) RY*(15) C 1 s( 5.49%)p 4.02( 22.07%)d13.20( 72.44%) 55. (0.00000) RY*(16) C 1 s( 98.89%)p 0.01( 0.98%)d 0.00( 0.13%) 56. (0.00001) RY*(17) C 1 s( 2.81%)p24.93( 70.06%)d 9.66( 27.13%) 57. (0.00000) RY*(18) C 1 s( 1.37%)p 3.44( 4.72%)d68.35( 93.90%) 58. (0.00001) RY*(19) C 1 s( 14.37%)p 0.62( 8.89%)d 5.34( 76.74%) 59. (0.00000) RY*(20) C 1 s( 4.73%)p 0.46( 2.16%)d19.71( 93.12%) 60. (0.00000) RY*(21) C 1 s( 4.65%)p 5.43( 25.24%)d15.08( 70.11%) 61. (0.00000) RY*(22) C 1 s( 0.19%)p62.06( 11.84%)d99.99( 87.96%) 62. (0.01135) RY*( 1) N 2 s( 31.54%)p 2.14( 67.55%)d 0.03( 0.91%) 0.0000 0.0173 0.5559 -0.0778 -0.0033 -0.0676 0.7238 -0.0635 0.0157 0.0219 -0.3697 -0.0752 0.0051 -0.0000 0.0000 0.0000 -0.0000 -0.0506 0.0025 0.0000 -0.0000 -0.0000 -0.0000 0.0006 0.0722 -0.0158 -0.0330 63. (0.00131) RY*( 2) N 2 s( 1.77%)p44.74( 79.34%)d10.65( 18.88%) -0.0000 0.0060 0.1297 0.0293 -0.0028 -0.0067 0.1271 -0.1228 -0.0189 -0.0034 0.6164 -0.6164 -0.0441 -0.0000 0.0000 0.0000 -0.0000 -0.2835 -0.0726 0.0000 -0.0000 -0.0000 -0.0000 0.0435 0.1109 0.2112 0.2107 64. (0.00112) RY*( 3) N 2 s( 45.31%)p 0.93( 42.12%)d 0.28( 12.57%) -0.0000 -0.0087 0.6107 0.2825 -0.0183 -0.0299 -0.5612 0.1387 0.0253 -0.0026 -0.2095 -0.2022 -0.0253 0.0000 -0.0000 -0.0000 0.0000 0.0541 0.1497 -0.0000 0.0000 0.0000 0.0000 -0.2602 0.1310 0.0064 0.1243 65. (0.00105) RY*( 4) N 2 s( 0.00%)p 1.00( 71.12%)d 0.41( 28.88%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0129 -0.2939 0.7895 -0.0376 0.0000 0.0000 0.0445 0.0563 -0.4820 -0.2265 0.0000 -0.0000 -0.0000 -0.0000 66. (0.00068) RY*( 5) N 2 s( 19.62%)p 2.92( 57.24%)d 1.18( 23.14%) 0.0000 0.0062 0.4338 0.0819 -0.0353 -0.0132 0.0613 0.2078 0.1390 0.0408 0.5779 0.4085 -0.0582 -0.0000 0.0000 0.0000 -0.0000 0.2868 -0.2282 0.0000 -0.0000 -0.0000 -0.0000 0.0587 -0.2386 -0.1180 -0.1511 67. (0.00051) RY*( 6) N 2 s( 0.00%)p 1.00( 71.38%)d 0.40( 28.62%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0432 0.8272 0.0652 -0.1533 0.0000 0.0000 0.1250 -0.3597 -0.3343 -0.1715 0.0000 -0.0000 -0.0000 -0.0000 68. (0.00016) RY*( 7) N 2 s( 8.44%)p 4.21( 35.52%)d 6.64( 56.03%) 0.0000 -0.0052 -0.0614 0.2816 0.0370 0.0025 0.0559 -0.5098 -0.1909 0.0123 0.0878 -0.1479 -0.1613 -0.0000 0.0000 0.0000 -0.0000 0.0750 -0.0061 0.0000 -0.0000 -0.0000 -0.0000 -0.4519 -0.1090 -0.3868 -0.4347 69. (0.00017) RY*( 8) N 2 s( 0.00%)p 1.00( 20.46%)d 3.89( 79.54%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0165 0.3016 0.1544 -0.2992 0.0000 0.0000 0.2148 0.7232 -0.0260 0.4750 0.0000 -0.0000 -0.0000 -0.0000 70. (0.00012) RY*( 9) N 2 s( 57.24%)p 0.27( 15.18%)d 0.48( 27.58%) 0.0000 -0.0058 -0.1898 0.7322 0.0148 -0.0021 0.2439 0.1369 -0.0198 0.0073 -0.0449 0.0117 -0.2664 -0.0000 0.0000 0.0000 -0.0000 0.2501 0.1773 0.0000 -0.0000 -0.0000 -0.0000 0.1196 -0.0033 0.4087 0.0215 71. (0.00007) RY*(10) N 2 s( 4.87%)p 3.41( 16.58%)d16.14( 78.55%) 72. (0.00007) RY*(11) N 2 s( 0.00%)p 1.00( 48.83%)d 1.05( 51.17%) 73. (0.00007) RY*(12) N 2 s( 3.27%)p14.06( 45.92%)d15.56( 50.81%) 74. (0.00004) RY*(13) N 2 s( 2.16%)p17.02( 36.82%)d28.21( 61.02%) 75. (0.00001) RY*(14) N 2 s( 2.00%)p16.18( 32.32%)d32.88( 65.68%) 76. (0.00001) RY*(15) N 2 s( 0.00%)p 1.00( 43.05%)d 1.32( 56.95%) 77. (0.00000) RY*(16) N 2 s( 5.02%)p14.28( 71.71%)d 4.64( 23.27%) 78. (0.00001) RY*(17) N 2 s( 0.00%)p 1.00( 42.06%)d 1.38( 57.94%) 79. (0.00001) RY*(18) N 2 s( 0.00%)p 1.00( 3.36%)d28.74( 96.64%) 80. (0.00001) RY*(19) N 2 s( 8.98%)p 9.60( 86.14%)d 0.54( 4.88%) 81. (0.00000) RY*(20) N 2 s( 4.02%)p 1.14( 4.60%)d22.74( 91.38%) 82. (0.00000) RY*(21) N 2 s( 99.45%)p 0.00( 0.24%)d 0.00( 0.31%) 83. (0.00001) RY*(22) N 2 s( 6.00%)p 1.58( 9.46%)d14.09( 84.54%) 84. (0.00513) RY*( 1) C 3 s( 10.86%)p 7.40( 80.39%)d 0.80( 8.74%) -0.0000 -0.0108 0.3285 -0.0212 0.0133 0.0093 -0.8455 -0.0024 -0.0104 -0.0210 -0.2877 0.0660 0.0360 0.0000 0.0000 -0.0000 0.0000 -0.0200 0.1253 -0.0000 -0.0000 0.0000 0.0000 0.0816 -0.2481 0.0447 0.0339 85. (0.00294) RY*( 2) C 3 s( 0.00%)p 1.00( 89.69%)d 0.11( 10.31%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0390 0.9455 -0.0090 0.0360 -0.0000 -0.0000 0.0085 0.1124 -0.2972 0.0460 -0.0000 -0.0000 0.0000 0.0000 86. (0.00275) RY*( 3) C 3 s( 18.66%)p 3.96( 73.85%)d 0.40( 7.49%) -0.0000 -0.0017 0.4318 -0.0016 0.0121 0.0300 -0.0961 -0.0498 -0.0049 0.0063 0.8477 -0.0614 0.0589 0.0000 0.0000 -0.0000 0.0000 0.1189 -0.0669 -0.0000 -0.0000 0.0000 0.0000 0.2266 -0.0644 -0.0176 -0.0216 87. (0.00130) RY*( 4) C 3 s( 44.27%)p 1.06( 47.11%)d 0.19( 8.62%) -0.0000 0.0158 0.6581 0.0846 -0.0461 0.0301 0.4291 -0.2271 -0.1542 -0.0196 -0.3951 0.0467 0.2281 0.0000 0.0000 -0.0000 0.0000 0.0517 -0.1683 0.0000 0.0000 0.0000 0.0000 0.2078 -0.0961 0.0249 0.0468 88. (0.00081) RY*( 5) C 3 s( 14.08%)p 3.05( 42.91%)d 3.05( 43.00%) 0.0000 0.0033 0.3539 0.0029 0.1249 -0.0011 -0.0097 0.4640 0.1306 0.0062 -0.0064 -0.3935 0.2044 0.0000 -0.0000 -0.0000 0.0000 -0.3639 -0.0697 0.0000 -0.0000 -0.0000 0.0000 -0.4629 0.2783 0.0164 0.0265 89. (0.00031) RY*( 6) C 3 s( 4.42%)p 6.43( 28.41%)d15.21( 67.18%) -0.0000 0.0036 0.0627 0.1116 0.1666 -0.0012 -0.0930 -0.1926 0.1566 -0.0239 -0.1166 -0.3997 -0.1998 0.0000 -0.0000 -0.0000 0.0000 0.4409 0.1668 0.0000 0.0000 0.0000 0.0000 0.1910 0.5714 0.1709 0.2395 90. (0.00024) RY*( 7) C 3 s( 0.00%)p 1.00( 33.28%)d 2.00( 66.72%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0047 0.0290 0.5659 0.1083 0.0000 0.0000 -0.4197 -0.5944 -0.1967 -0.3147 -0.0000 0.0000 -0.0000 -0.0000 91. (0.00021) RY*( 8) C 3 s( 2.45%)p 7.43( 18.20%)d32.41( 79.35%) -0.0000 0.0108 -0.0473 0.1250 0.0806 0.0137 -0.0352 0.2331 0.0636 0.0119 0.0107 0.2958 -0.1857 -0.0000 0.0000 0.0000 0.0000 -0.4307 -0.3519 -0.0000 -0.0000 -0.0000 -0.0000 0.4482 0.2003 0.3942 0.2964 92. (0.00017) RY*( 9) C 3 s( 3.42%)p15.70( 53.74%)d12.51( 42.84%) -0.0000 0.0120 0.1841 -0.0139 0.0012 0.0083 0.2134 0.5422 -0.2569 -0.0031 -0.0071 0.1212 -0.3421 0.0000 0.0000 -0.0000 0.0000 0.1279 0.6079 -0.0000 -0.0000 0.0000 0.0000 0.0902 -0.1308 0.1202 0.0530 93. (0.00009) RY*(10) C 3 s( 0.00%)p 1.00( 64.78%)d 0.54( 35.22%) 94. (0.00006) RY*(11) C 3 s( 2.83%)p17.76( 50.30%)d16.55( 46.87%) 95. (0.00007) RY*(12) C 3 s( 0.00%)p 1.00( 9.53%)d 9.49( 90.47%) 96. (0.00006) RY*(13) C 3 s( 27.38%)p 1.58( 43.17%)d 1.08( 29.45%) 97. (0.00004) RY*(14) C 3 s( 0.00%)p 1.00( 33.27%)d 2.01( 66.73%) 98. (0.00003) RY*(15) C 3 s( 24.88%)p 0.81( 20.23%)d 2.21( 54.89%) 99. (0.00001) RY*(16) C 3 s( 0.51%)p99.99( 62.55%)d72.87( 36.94%) 100. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 63.50%)d 0.57( 36.50%) 101. (0.00001) RY*(18) C 3 s( 8.26%)p 3.71( 30.60%)d 7.40( 61.14%) 102. (0.00000) RY*(19) C 3 s( 91.84%)p 0.03( 2.48%)d 0.06( 5.68%) 103. (0.00000) RY*(20) C 3 s( 0.00%)p 1.00( 6.00%)d15.65( 94.00%) 104. (0.00000) RY*(21) C 3 s( 46.01%)p 0.95( 43.50%)d 0.23( 10.48%) 105. (0.00001) RY*(22) C 3 s( 0.07%)p39.80( 2.90%)d99.99( 97.03%) 106. (0.00595) RY*( 1) C 4 s( 0.59%)p99.99( 92.60%)d11.56( 6.81%) -0.0000 0.0111 0.0646 -0.0377 -0.0129 -0.0150 0.8902 0.0285 -0.0125 0.0102 0.3625 -0.0107 -0.0254 0.0000 -0.0000 0.0000 0.0000 0.0763 -0.0990 0.0000 -0.0000 -0.0000 0.0000 -0.0914 0.2086 -0.0215 0.0105 107. (0.00405) RY*( 2) C 4 s( 0.09%)p99.99( 93.52%)d72.54( 6.39%) -0.0000 0.0060 0.0266 -0.0104 -0.0054 0.0001 -0.3544 0.0439 0.0275 0.0340 0.8944 -0.0748 -0.0173 0.0000 -0.0000 0.0000 0.0000 0.1417 -0.0836 0.0000 -0.0000 -0.0000 0.0000 0.1742 -0.0801 -0.0001 0.0084 108. (0.00120) RY*( 3) C 4 s( 82.10%)p 0.07( 5.81%)d 0.15( 12.09%) -0.0000 0.0007 0.9061 0.0035 0.0012 -0.0187 -0.1353 0.1429 0.0427 0.0233 -0.0397 -0.1225 -0.0082 0.0000 -0.0000 0.0000 0.0000 0.0224 -0.0584 0.0000 -0.0000 -0.0000 0.0000 -0.2814 0.1692 -0.0794 0.0536 109. (0.00098) RY*( 4) C 4 s( 0.00%)p 1.00( 71.29%)d 0.40( 28.71%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0101 0.8394 0.0771 0.0477 -0.0000 -0.0000 0.4477 -0.1550 -0.1313 0.2132 -0.0000 -0.0000 -0.0000 -0.0000 110. (0.00048) RY*( 5) C 4 s( 5.48%)p 2.60( 14.26%)d14.64( 80.26%) -0.0000 -0.0044 0.1857 -0.1422 0.0086 -0.0181 0.1245 0.0446 -0.1638 -0.0081 -0.0163 -0.2373 0.2033 0.0000 -0.0000 0.0000 0.0000 -0.4713 0.1439 0.0000 -0.0000 -0.0000 0.0000 0.6256 -0.1196 -0.3657 0.1426 111. (0.00042) RY*( 6) C 4 s( 0.85%)p12.40( 10.58%)d99.99( 88.57%) -0.0000 0.0197 -0.0160 0.0757 -0.0465 -0.0083 -0.0334 0.0328 -0.0090 -0.0191 0.1528 -0.0544 -0.2771 -0.0000 -0.0000 0.0000 0.0000 -0.7673 0.0754 -0.0000 0.0000 0.0000 -0.0000 -0.1606 0.1530 0.4442 -0.2116 112. (0.00023) RY*( 7) C 4 s( 0.00%)p 1.00( 18.91%)d 4.29( 81.09%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0236 -0.3800 -0.0760 0.1957 0.0000 0.0000 0.4986 -0.4007 -0.5935 -0.2227 -0.0000 -0.0000 0.0000 0.0000 113. (0.00015) RY*( 8) C 4 s( 6.65%)p 7.20( 47.87%)d 6.84( 45.48%) -0.0000 0.0172 0.0087 0.2464 -0.0736 -0.0091 0.0422 0.2233 -0.1115 0.0036 -0.1620 -0.6164 -0.0916 -0.0000 0.0000 -0.0000 -0.0000 0.3065 -0.1254 0.0000 -0.0000 -0.0000 0.0000 0.3570 0.0941 0.4258 -0.1657 114. (0.00011) RY*( 9) C 4 s( 1.10%)p45.32( 49.98%)d44.35( 48.92%) -0.0000 0.0109 0.0182 0.1027 -0.0056 -0.0033 0.0077 0.2536 0.0508 0.0164 0.0786 0.1512 0.6352 0.0000 -0.0000 0.0000 -0.0000 0.0743 0.6038 0.0000 0.0000 -0.0000 0.0000 -0.0100 0.1822 0.2215 -0.1916 115. (0.00011) RY*(10) C 4 s( 9.72%)p 4.41( 42.84%)d 4.88( 47.45%) -0.0000 0.0122 0.3007 0.0759 -0.0286 -0.0125 0.1261 0.1364 0.0156 0.0049 -0.0496 0.6119 -0.1286 0.0000 -0.0000 0.0000 0.0000 0.0521 -0.1405 0.0000 -0.0000 -0.0000 0.0000 0.3901 -0.4101 0.3269 -0.1574 116. (0.00006) RY*(11) C 4 s( 5.95%)p10.61( 63.12%)d 5.20( 30.94%) 117. (0.00005) RY*(12) C 4 s( 0.00%)p 1.00( 9.30%)d 9.75( 90.70%) 118. (0.00004) RY*(13) C 4 s( 32.04%)p 1.22( 39.18%)d 0.90( 28.78%) 119. (0.00004) RY*(14) C 4 s( 0.00%)p 1.00( 19.09%)d 4.24( 80.91%) 120. (0.00001) RY*(15) C 4 s( 6.16%)p 2.38( 14.67%)d12.84( 79.16%) 121. (0.00002) RY*(16) C 4 s( 3.12%)p20.89( 65.08%)d10.21( 31.80%) 122. (0.00001) RY*(17) C 4 s( 0.00%)p 1.00( 87.93%)d 0.14( 12.07%) 123. (0.00001) RY*(18) C 4 s( 0.00%)p 1.00( 91.04%)d 0.10( 8.96%) 124. (0.00001) RY*(19) C 4 s( 35.35%)p 1.70( 60.14%)d 0.13( 4.51%) 125. (0.00000) RY*(20) C 4 s( 97.85%)p 0.00( 0.09%)d 0.02( 2.06%) 126. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 2.51%)d38.84( 97.49%) 127. (0.00000) RY*(22) C 4 s( 12.96%)p 0.04( 0.54%)d 6.67( 86.50%) 128. (0.01938) RY*( 1) C 5 s( 5.99%)p15.68( 93.86%)d 0.03( 0.15%) -0.0000 0.0159 0.2422 -0.0296 -0.0094 -0.0696 -0.9412 0.0203 -0.0305 0.0160 0.2143 0.0150 -0.0089 -0.0000 -0.0000 -0.0000 -0.0000 -0.0321 0.0084 -0.0000 -0.0000 -0.0000 -0.0000 -0.0176 0.0034 -0.0084 -0.0065 129. (0.00525) RY*( 2) C 5 s( 7.47%)p10.11( 75.48%)d 2.29( 17.06%) 0.0000 0.0260 0.2683 0.0444 0.0038 0.0038 -0.1432 0.0160 -0.0282 -0.0115 -0.8548 -0.0479 -0.0067 0.0000 -0.0000 0.0000 -0.0000 0.3635 -0.0941 0.0000 -0.0000 -0.0000 -0.0000 0.1493 0.0452 0.0675 0.0267 130. (0.00325) RY*( 3) C 5 s( 0.00%)p 1.00( 8.62%)d10.60( 91.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0370 0.0156 -0.2688 0.1112 0.0000 0.0000 0.7935 0.1371 -0.4857 -0.1716 0.0000 0.0000 0.0000 0.0000 131. (0.00300) RY*( 4) C 5 s( 2.65%)p 6.64( 17.59%)d30.10( 79.76%) 0.0000 0.0014 0.1572 -0.0384 -0.0171 -0.0050 -0.0029 -0.0378 0.0340 0.0385 -0.3300 0.2013 0.1494 -0.0000 -0.0000 -0.0000 -0.0000 -0.8549 0.1281 -0.0000 -0.0000 -0.0000 -0.0000 0.1403 0.0684 -0.1579 -0.0317 132. (0.00120) RY*( 5) C 5 s( 0.00%)p 1.00( 7.68%)d12.02( 92.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0327 -0.2269 -0.0430 0.1497 0.0000 0.0000 0.4972 0.0166 0.7571 0.3202 0.0000 0.0000 0.0000 0.0000 133. (0.00087) RY*( 6) C 5 s( 6.15%)p 2.84( 17.43%)d12.43( 76.43%) -0.0000 -0.0124 0.2147 0.1232 -0.0044 0.0166 0.0751 0.1249 0.2562 -0.0156 0.2303 -0.1836 -0.0121 -0.0000 0.0000 -0.0000 -0.0000 0.0109 -0.0148 -0.0000 0.0000 0.0000 0.0000 0.8505 -0.0591 0.1030 0.1629 134. (0.00050) RY*( 7) C 5 s( 76.70%)p 0.18( 13.75%)d 0.12( 9.55%) -0.0000 -0.0051 0.8710 -0.0648 -0.0650 -0.0216 0.2799 -0.0002 -0.0341 -0.0207 0.1992 0.0925 -0.0940 0.0000 0.0000 0.0000 0.0000 0.0444 0.0110 0.0000 0.0000 0.0000 0.0000 -0.2756 0.0918 0.0310 0.0897 135. (0.00030) RY*( 8) C 5 s( 15.42%)p 4.05( 62.43%)d 1.44( 22.15%) -0.0000 -0.0007 -0.0246 0.3912 -0.0246 -0.0115 -0.0204 -0.2534 -0.3179 0.0029 -0.0500 -0.4897 -0.4650 -0.0000 0.0000 -0.0000 0.0000 -0.2567 0.0708 -0.0000 0.0000 0.0000 0.0000 -0.0912 0.0395 0.2427 0.2860 136. (0.00020) RY*( 9) C 5 s( 0.00%)p 1.00( 89.53%)d 0.12( 10.47%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0030 -0.4792 0.6647 0.4731 -0.0000 -0.0000 0.0497 -0.0594 -0.1058 -0.2958 0.0000 -0.0000 -0.0000 0.0000 137. (0.00015) RY*(10) C 5 s( 14.93%)p 2.20( 32.89%)d 3.50( 52.18%) 0.0000 0.0071 -0.0979 0.0508 0.3703 -0.0001 -0.0233 0.4418 0.0230 0.0006 -0.0198 0.3635 0.0102 -0.0000 0.0000 -0.0000 -0.0000 -0.0809 -0.0312 -0.0000 0.0000 0.0000 0.0000 -0.1032 0.1373 0.5619 0.4112 138. (0.00008) RY*(11) C 5 s( 51.28%)p 0.68( 34.95%)d 0.27( 13.77%) 139. (0.00004) RY*(12) C 5 s( 17.01%)p 3.63( 61.69%)d 1.25( 21.31%) 140. (0.00003) RY*(13) C 5 s( 0.00%)p 1.00( 81.61%)d 0.23( 18.39%) 141. (0.00002) RY*(14) C 5 s( 1.45%)p 9.74( 14.11%)d58.27( 84.44%) 142. (0.00001) RY*(15) C 5 s( 0.78%)p99.99( 90.71%)d10.87( 8.50%) 143. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 5.64%)d16.74( 94.36%) 144. (0.00001) RY*(17) C 5 s( 35.94%)p 0.10( 3.64%)d 1.68( 60.42%) 145. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 9.65%)d 9.36( 90.35%) 146. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 97.42%)d 0.03( 2.58%) 147. (0.00001) RY*(20) C 5 s( 19.80%)p 0.06( 1.12%)d 3.99( 79.08%) 148. (0.00000) RY*(21) C 5 s( 6.80%)p10.95( 74.48%)d 2.75( 18.71%) 149. (0.00001) RY*(22) C 5 s( 37.66%)p 0.16( 6.20%)d 1.49( 56.15%) 150. (0.00238) RY*( 1) O 6 s( 10.45%)p 8.13( 84.89%)d 0.45( 4.67%) 0.0000 0.0014 0.3222 -0.0252 0.0028 0.0056 -0.0461 0.0953 0.0696 -0.0169 0.9113 0.0455 -0.0047 0.0000 0.0000 0.0000 0.0000 0.1017 -0.1565 0.0000 0.0000 0.0000 0.0000 -0.0975 0.0424 0.0204 -0.0117 151. (0.00145) RY*( 2) O 6 s( 0.00%)p 1.00( 93.77%)d 0.07( 6.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 0.9627 0.1043 0.0048 0.0000 0.0000 0.1702 -0.1823 -0.0062 -0.0015 0.0000 0.0000 0.0000 0.0000 152. (0.00073) RY*( 3) O 6 s( 44.87%)p 1.10( 49.32%)d 0.13( 5.82%) -0.0000 -0.0016 0.6439 0.1847 -0.0037 -0.0004 -0.5776 0.1274 0.1922 0.0133 -0.2700 0.1813 -0.0195 0.0000 0.0000 0.0000 0.0000 -0.1823 0.0771 0.0000 0.0000 0.0000 0.0000 -0.1364 0.0146 -0.0101 0.0075 153. (0.00031) RY*( 4) O 6 s( 20.97%)p 1.24( 25.92%)d 2.53( 53.11%) 0.0000 -0.0015 0.4571 -0.0267 -0.0042 -0.0103 0.3878 0.1869 -0.0651 -0.0370 -0.2550 0.0392 -0.0403 0.0000 0.0000 0.0000 0.0000 0.6764 -0.2022 0.0000 0.0000 0.0000 0.0000 0.1160 0.0125 -0.1324 0.0393 154. (0.00021) RY*( 5) O 6 s( 14.07%)p 3.01( 42.35%)d 3.10( 43.58%) -0.0000 -0.0012 0.2958 -0.2303 0.0132 -0.0151 0.4932 0.4065 0.0212 0.0325 0.0020 -0.0273 0.1117 -0.0000 -0.0000 -0.0000 -0.0000 -0.5601 0.2474 -0.0000 -0.0000 -0.0000 -0.0000 0.2419 0.0260 -0.0152 -0.0390 155. (0.00021) RY*( 6) O 6 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0163 -0.0544 -0.0275 0.0199 0.0000 0.0000 0.2525 -0.0970 0.9397 -0.1985 0.0000 0.0000 0.0000 0.0000 156. (0.00014) RY*( 7) O 6 s( 4.15%)p 7.42( 30.78%)d15.69( 65.07%) 0.0000 0.0232 0.0386 0.1983 0.0110 0.0651 0.4050 -0.0497 0.3320 0.0032 -0.0821 -0.1312 0.0537 -0.0000 -0.0000 -0.0000 -0.0000 -0.0686 -0.0146 -0.0000 -0.0000 -0.0000 -0.0000 -0.7887 -0.0171 0.1396 0.0622 157. (0.00007) RY*( 8) O 6 s( 5.04%)p17.72( 89.34%)d 1.11( 5.62%) 158. (0.00005) RY*( 9) O 6 s( 0.00%)p 1.00( 83.27%)d 0.20( 16.73%) 159. (0.00003) RY*(10) O 6 s( 16.18%)p 5.12( 82.76%)d 0.07( 1.07%) 160. (0.00003) RY*(11) O 6 s( 0.17%)p99.99( 21.50%)d99.99( 78.33%) 161. (0.00000) RY*(12) O 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 162. (0.00000) RY*(13) O 6 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.01%) 163. (0.00000) RY*(14) O 6 s( 0.04%)p35.91( 1.43%)d99.99( 98.53%) 164. (0.00000) RY*(15) O 6 s( 0.00%)p 1.00( 12.76%)d 6.84( 87.24%) 165. (0.00000) RY*(16) O 6 s( 0.00%)p 1.00( 10.12%)d 8.88( 89.88%) 166. (0.00000) RY*(17) O 6 s( 0.27%)p99.99( 93.48%)d23.22( 6.25%) 167. (0.00000) RY*(18) O 6 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 168. (0.00000) RY*(19) O 6 s( 3.61%)p19.77( 71.30%)d 6.96( 25.09%) 169. (0.00000) RY*(20) O 6 s( 0.13%)p 2.09( 0.27%)d99.99( 99.60%) 170. (0.00001) RY*(21) O 6 s( 80.16%)p 0.08( 6.75%)d 0.16( 13.08%) 171. (0.00000) RY*(22) O 6 s( 0.06%)p12.19( 0.74%)d99.99( 99.20%) 172. (0.00510) RY*( 1) O 7 s( 33.10%)p 1.88( 62.19%)d 0.14( 4.70%) -0.0000 0.0027 0.5753 -0.0082 0.0009 -0.0169 0.6928 -0.0649 0.0413 -0.0153 -0.3392 -0.1430 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0809 0.0104 0.0000 0.0000 0.0000 0.0000 0.1935 0.0409 0.0314 0.0169 173. (0.00275) RY*( 2) O 7 s( 0.00%)p 1.00( 95.34%)d 0.05( 4.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.8941 -0.3925 -0.0016 0.0000 0.0000 0.1701 0.0092 0.1324 0.0006 0.0000 0.0000 0.0000 0.0000 174. (0.00155) RY*( 3) O 7 s( 7.82%)p11.34( 88.60%)d 0.46( 3.58%) -0.0000 0.0045 0.2762 0.0433 -0.0035 -0.0032 -0.6026 -0.2084 0.0330 -0.0118 -0.6137 -0.3174 0.0302 -0.0000 -0.0000 -0.0000 -0.0000 0.1418 0.0272 -0.0000 -0.0000 -0.0000 -0.0000 -0.0886 -0.0581 -0.0606 0.0070 175. (0.00082) RY*( 4) O 7 s( 39.04%)p 1.50( 58.37%)d 0.07( 2.59%) -0.0000 0.0040 0.5967 -0.1851 -0.0074 -0.0101 -0.2129 -0.3357 0.0917 0.0105 0.6363 -0.0485 -0.0994 0.0000 0.0000 0.0000 0.0000 0.0701 0.0604 0.0000 0.0000 0.0000 0.0000 -0.1170 0.0546 -0.0189 0.0185 176. (0.00059) RY*( 5) O 7 s( 22.80%)p 2.73( 62.16%)d 0.66( 15.03%) -0.0000 -0.0070 0.3601 0.3134 -0.0119 -0.0060 -0.1318 0.7378 -0.0336 0.0086 0.0849 0.1651 0.1559 0.0000 0.0000 0.0000 0.0000 0.2478 -0.0225 0.0000 0.0000 0.0000 0.0000 -0.1180 -0.0124 -0.2671 0.0545 177. (0.00045) RY*( 6) O 7 s( 1.50%)p59.76( 89.92%)d 5.70( 8.58%) 0.0000 0.0062 0.1203 0.0149 0.0178 0.0024 -0.0866 -0.2931 -0.1151 0.0094 -0.1816 0.8656 0.1009 0.0000 0.0000 0.0000 0.0000 0.2221 -0.0486 0.0000 0.0000 0.0000 0.0000 0.1134 -0.0752 0.1179 -0.0409 178. (0.00017) RY*( 7) O 7 s( 0.00%)p 1.00( 4.70%)d20.30( 95.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.1702 -0.1097 0.0763 0.0000 0.0000 -0.0909 -0.0396 0.9431 0.2319 0.0000 0.0000 0.0000 0.0000 179. (0.00012) RY*( 8) O 7 s( 34.33%)p 1.06( 36.32%)d 0.86( 29.35%) 0.0000 0.0080 0.0772 0.5802 0.0235 0.0067 -0.0809 -0.1996 -0.3031 -0.0067 0.1913 -0.1738 0.3975 0.0000 0.0000 0.0000 0.0000 -0.2351 -0.1907 0.0000 0.0000 0.0000 0.0000 0.4186 -0.0919 0.0927 -0.0979 180. (0.00006) RY*( 9) O 7 s( 10.09%)p 1.56( 15.79%)d 7.34( 74.11%) 181. (0.00006) RY*(10) O 7 s( 0.00%)p 1.00( 74.04%)d 0.35( 25.96%) 182. (0.00004) RY*(11) O 7 s( 16.24%)p 1.94( 31.58%)d 3.21( 52.19%) 183. (0.00000) RY*(12) O 7 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 184. (0.00000) RY*(13) O 7 s( 25.39%)p 2.89( 73.37%)d 0.05( 1.24%) 185. (0.00000) RY*(14) O 7 s( 1.38%)p 1.58( 2.18%)d69.68( 96.43%) 186. (0.00000) RY*(15) O 7 s( 0.00%)p 1.00( 23.08%)d 3.33( 76.92%) 187. (0.00000) RY*(16) O 7 s( 0.00%)p 1.00( 3.40%)d28.45( 96.60%) 188. (0.00000) RY*(17) O 7 s( 99.70%)p 0.00( 0.07%)d 0.00( 0.22%) 189. (0.00000) RY*(18) O 7 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 190. (0.00001) RY*(19) O 7 s( 2.13%)p34.50( 73.58%)d11.39( 24.29%) 191. (0.00001) RY*(20) O 7 s( 0.47%)p 3.26( 1.52%)d99.99( 98.02%) 192. (0.00001) RY*(21) O 7 s( 5.93%)p 0.65( 3.83%)d15.22( 90.24%) 193. (0.00000) RY*(22) O 7 s( 0.05%)p12.65( 0.69%)d99.99( 99.25%) 194. (0.00385) RY*( 1) C 8 s( 30.84%)p 1.88( 58.06%)d 0.36( 11.10%) -0.0000 0.0027 0.5545 -0.0286 -0.0048 0.0380 -0.3403 -0.0870 -0.0153 0.0126 0.6657 -0.0597 -0.0931 0.0000 -0.0000 -0.0000 -0.0000 0.1367 -0.0067 0.0000 0.0000 0.0000 -0.0000 0.2862 -0.0539 0.0849 -0.0164 195. (0.00216) RY*( 2) C 8 s( 18.87%)p 3.39( 63.99%)d 0.91( 17.14%) -0.0000 0.0140 0.4248 0.0886 -0.0129 0.0438 0.7417 -0.0995 -0.2041 0.0151 -0.1698 -0.0832 0.0186 0.0000 0.0000 0.0000 0.0000 0.2512 -0.1081 -0.0000 -0.0000 -0.0000 0.0000 0.2033 -0.1289 0.1565 -0.1190 196. (0.00185) RY*( 3) C 8 s( 0.00%)p 1.00( 71.84%)d 0.39( 28.16%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0320 0.7909 0.1762 0.2465 0.0000 -0.0000 -0.3172 -0.2678 -0.3010 0.1365 0.0000 -0.0000 0.0000 -0.0000 197. (0.00105) RY*( 4) C 8 s( 8.29%)p 6.64( 55.06%)d 4.42( 36.65%) 0.0000 -0.0038 0.2812 0.0598 0.0141 0.0253 -0.4246 0.1994 -0.2051 -0.0126 -0.5261 0.0927 0.0485 0.0000 0.0000 0.0000 0.0000 0.0243 0.0450 -0.0000 -0.0000 -0.0000 0.0000 0.1796 0.3368 0.4142 -0.2161 198. (0.00096) RY*( 5) C 8 s( 1.14%)p26.45( 30.19%)d60.17( 68.67%) 0.0000 0.0010 0.0945 -0.0498 -0.0025 -0.0087 -0.1814 0.0296 0.0105 -0.0512 -0.0719 -0.4523 0.2359 -0.0000 -0.0000 -0.0000 -0.0000 0.6315 -0.1177 0.0000 0.0000 0.0000 -0.0000 -0.5056 0.0300 -0.1241 -0.0461 199. (0.00082) RY*( 6) C 8 s( 0.00%)p 1.00( 36.38%)d 1.75( 63.62%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0045 0.4203 -0.4323 0.0186 -0.0000 0.0000 -0.0539 0.1939 0.7706 0.0426 0.0000 0.0000 0.0000 -0.0000 200. (0.00031) RY*( 7) C 8 s( 37.14%)p 1.22( 45.41%)d 0.47( 17.45%) -0.0000 -0.0008 0.0799 0.6041 -0.0059 -0.0043 -0.1199 -0.2071 -0.3127 0.0045 -0.0133 -0.2013 0.5082 -0.0000 -0.0000 -0.0000 -0.0000 -0.3103 0.0253 0.0000 0.0000 0.0000 -0.0000 0.0505 -0.0735 -0.2421 0.1050 201. (0.00017) RY*( 8) C 8 s( 30.85%)p 0.90( 27.76%)d 1.34( 41.39%) -0.0000 0.0036 0.4550 -0.3186 -0.0056 0.0154 0.0420 0.4671 -0.0459 0.0033 -0.1122 -0.2066 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.4711 0.0563 -0.0000 -0.0000 -0.0000 0.0000 -0.2772 -0.2286 -0.1272 0.2087 202. (0.00016) RY*( 9) C 8 s( 0.00%)p 1.00( 41.74%)d 1.40( 58.26%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0143 -0.0085 0.6458 -0.0123 -0.0000 0.0000 -0.2840 -0.0068 0.3819 -0.5966 0.0000 0.0000 0.0000 -0.0000 203. (0.00008) RY*(10) C 8 s( 21.05%)p 3.00( 63.22%)d 0.75( 15.74%) 204. (0.00003) RY*(11) C 8 s( 0.00%)p 1.00( 15.97%)d 5.26( 84.03%) 205. (0.00004) RY*(12) C 8 s( 5.05%)p 6.03( 30.41%)d12.79( 64.55%) 206. (0.00000) RY*(13) C 8 s( 31.92%)p 1.12( 35.82%)d 1.01( 32.26%) 207. (0.00000) RY*(14) C 8 s( 0.35%)p 5.11( 1.78%)d99.99( 97.87%) 208. (0.00001) RY*(15) C 8 s( 9.78%)p 8.47( 82.84%)d 0.75( 7.38%) 209. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 9.29%)d 9.76( 90.71%) 210. (0.00000) RY*(17) C 8 s( 3.84%)p24.44( 93.84%)d 0.60( 2.32%) 211. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 99.25%)d 0.01( 0.75%) 212. (0.00000) RY*(19) C 8 s( 99.17%)p 0.01( 0.55%)d 0.00( 0.28%) 213. (0.00000) RY*(20) C 8 s( 0.00%)p 1.00( 25.64%)d 2.90( 74.36%) 214. (0.00000) RY*(21) C 8 s( 0.68%)p15.78( 10.74%)d99.99( 88.57%) 215. (0.00000) RY*(22) C 8 s( 0.78%)p 1.36( 1.05%)d99.99( 98.17%) 216. (0.00224) RY*( 1) C 9 s( 10.06%)p 8.62( 86.70%)d 0.32( 3.23%) -0.0000 -0.0005 0.3172 0.0057 0.0003 -0.0150 0.4400 0.1260 0.0355 0.0066 0.8088 -0.0021 -0.0437 -0.0000 -0.0000 0.0000 -0.0000 0.0574 -0.0678 -0.0000 -0.0000 -0.0000 0.0000 0.0342 0.1356 -0.0137 0.0685 217. (0.00075) RY*( 2) C 9 s( 0.00%)p 1.00( 79.88%)d 0.25( 20.12%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0246 0.8653 0.1896 0.1163 -0.0000 -0.0000 0.3840 0.1220 -0.1326 -0.1459 -0.0000 -0.0000 -0.0000 -0.0000 218. (0.00047) RY*( 3) C 9 s( 34.74%)p 1.80( 62.54%)d 0.08( 2.72%) -0.0000 -0.0023 0.3612 0.4656 -0.0126 -0.0135 -0.5810 0.1918 0.3445 0.0146 0.1247 0.0280 -0.3400 -0.0000 -0.0000 0.0000 -0.0000 -0.0910 0.0675 -0.0000 -0.0000 -0.0000 0.0000 0.0972 -0.0252 0.0415 -0.0507 219. (0.00022) RY*( 4) C 9 s( 40.44%)p 1.29( 52.04%)d 0.19( 7.52%) 0.0000 0.0041 -0.1092 0.6265 0.0070 0.0131 0.5684 0.2595 0.1040 -0.0216 -0.3387 -0.0307 -0.0530 0.0000 0.0000 -0.0000 0.0000 -0.1700 -0.0043 0.0000 0.0000 0.0000 -0.0000 0.1398 0.1065 -0.0956 0.0790 220. (0.00012) RY*( 5) C 9 s( 17.81%)p 1.05( 18.74%)d 3.56( 63.45%) -0.0000 0.0038 -0.2588 0.3311 0.0378 0.0039 -0.1483 0.0795 -0.1951 0.0250 0.1338 -0.3195 0.0209 0.0000 0.0000 -0.0000 0.0000 0.6599 -0.2868 0.0000 0.0000 0.0000 -0.0000 -0.0774 -0.2090 -0.2508 0.0651 221. (0.00011) RY*( 6) C 9 s( 0.00%)p 1.00( 36.29%)d 1.76( 63.71%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0082 -0.2567 0.5358 -0.0997 -0.0000 -0.0000 0.2318 0.3011 0.4979 -0.4948 -0.0000 -0.0000 -0.0000 -0.0000 222. (0.00003) RY*( 7) C 9 s( 0.00%)p 1.00( 34.68%)d 1.88( 65.32%) 223. (0.00004) RY*( 8) C 9 s( 5.51%)p 4.54( 25.00%)d12.61( 69.49%) 224. (0.00001) RY*( 9) C 9 s( 5.84%)p15.37( 89.75%)d 0.75( 4.41%) 225. (0.00000) RY*(10) C 9 s( 10.25%)p 8.15( 83.50%)d 0.61( 6.25%) 226. (0.00000) RY*(11) C 9 s( 18.34%)p 4.01( 73.62%)d 0.44( 8.04%) 227. (0.00000) RY*(12) C 9 s( 0.00%)p 1.00( 91.01%)d 0.10( 8.99%) 228. (0.00001) RY*(13) C 9 s( 36.90%)p 0.68( 25.16%)d 1.03( 37.94%) 229. (0.00000) RY*(14) C 9 s( 4.93%)p 0.52( 2.58%)d18.76( 92.49%) 230. (0.00001) RY*(15) C 9 s( 0.00%)p 1.00( 20.48%)d 3.88( 79.52%) 231. (0.00000) RY*(16) C 9 s( 0.00%)p 1.00( 34.67%)d 1.88( 65.33%) 232. (0.00000) RY*(17) C 9 s( 0.00%)p 1.00( 3.12%)d31.05( 96.88%) 233. (0.00000) RY*(18) C 9 s( 99.69%)p 0.00( 0.15%)d 0.00( 0.16%) 234. (0.00001) RY*(19) C 9 s( 9.35%)p 7.53( 70.38%)d 2.17( 20.26%) 235. (0.00000) RY*(20) C 9 s( 0.80%)p 5.89( 4.71%)d99.99( 94.49%) 236. (0.00000) RY*(21) C 9 s( 4.38%)p 0.80( 3.50%)d21.05( 92.13%) 237. (0.00000) RY*(22) C 9 s( 0.90%)p 2.18( 1.96%)d99.99( 97.14%) 238. (0.00055) RY*( 1) H 10 s( 92.40%)p 0.08( 7.60%) -0.0038 0.9611 0.0191 -0.0655 0.2678 0.0000 239. (0.00015) RY*( 2) H 10 s( 46.11%)p 1.17( 53.89%) -0.0002 -0.1265 0.6672 -0.6950 0.2364 0.0000 240. (0.00010) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 241. (0.00006) RY*( 4) H 10 s( 54.47%)p 0.84( 45.53%) 242. (0.00001) RY*( 5) H 10 s( 7.05%)p13.19( 92.95%) 243. (0.00097) RY*( 1) H 11 s( 98.06%)p 0.02( 1.94%) -0.0030 0.9902 0.0007 -0.0901 0.0901 0.0563 244. (0.00019) RY*( 2) H 11 s( 75.16%)p 0.33( 24.84%) 0.0019 -0.0133 0.8669 -0.2922 0.0931 -0.3928 245. (0.00011) RY*( 3) H 11 s( 0.84%)p99.99( 99.16%) -0.0003 0.0838 0.0368 -0.1108 -0.9869 -0.0731 246. (0.00007) RY*( 4) H 11 s( 21.07%)p 3.75( 78.93%) 247. (0.00004) RY*( 5) H 11 s( 4.89%)p19.45( 95.11%) 248. (0.00097) RY*( 1) H 12 s( 98.06%)p 0.02( 1.94%) -0.0030 0.9902 0.0007 -0.0901 0.0901 -0.0563 249. (0.00019) RY*( 2) H 12 s( 75.16%)p 0.33( 24.84%) 0.0019 -0.0133 0.8669 -0.2922 0.0931 0.3928 250. (0.00011) RY*( 3) H 12 s( 0.84%)p99.99( 99.16%) -0.0003 0.0838 0.0368 -0.1108 -0.9869 0.0731 251. (0.00007) RY*( 4) H 12 s( 21.07%)p 3.75( 78.93%) 252. (0.00004) RY*( 5) H 12 s( 4.89%)p19.45( 95.11%) 253. (0.00133) RY*( 1) H 13 s( 96.81%)p 0.03( 3.19%) -0.0043 0.9838 0.0133 0.0666 -0.1652 -0.0118 254. (0.00029) RY*( 2) H 13 s( 67.46%)p 0.48( 32.54%) -0.0010 -0.0958 0.8157 0.3638 -0.3746 0.2297 255. (0.00009) RY*( 3) H 13 s( 24.11%)p 3.15( 75.89%) 256. (0.00005) RY*( 4) H 13 s( 6.12%)p15.35( 93.88%) 257. (0.00003) RY*( 5) H 13 s( 5.54%)p17.06( 94.46%) 258. (0.00133) RY*( 1) H 14 s( 96.81%)p 0.03( 3.19%) -0.0043 0.9838 0.0133 0.0666 -0.1652 0.0118 259. (0.00029) RY*( 2) H 14 s( 67.46%)p 0.48( 32.54%) -0.0010 -0.0958 0.8157 0.3638 -0.3746 -0.2297 260. (0.00009) RY*( 3) H 14 s( 24.11%)p 3.15( 75.89%) 261. (0.00005) RY*( 4) H 14 s( 6.12%)p15.35( 93.88%) 262. (0.00003) RY*( 5) H 14 s( 5.54%)p17.06( 94.46%) 263. (0.00192) RY*( 1) H 15 s( 99.71%)p 0.00( 0.29%) -0.0032 0.9986 -0.0003 -0.0321 0.0428 0.0000 264. (0.00022) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 265. (0.00015) RY*( 3) H 15 s( 74.55%)p 0.34( 25.45%) 0.0097 0.0102 0.8633 0.4864 0.1340 0.0000 266. (0.00007) RY*( 4) H 15 s( 17.67%)p 4.66( 82.33%) 267. (0.00005) RY*( 5) H 15 s( 8.11%)p11.33( 91.89%) 268. (0.00212) RY*( 1) H 16 s( 99.83%)p 0.00( 0.17%) -0.0071 0.9991 -0.0008 -0.0012 0.0416 -0.0000 269. (0.00020) RY*( 2) H 16 s( 77.89%)p 0.28( 22.11%) 0.0037 0.0192 0.8823 -0.1418 -0.4483 0.0000 270. (0.00019) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0000 271. (0.00011) RY*( 4) H 16 s( 20.00%)p 4.00( 80.00%) -0.0004 -0.0368 0.4457 -0.0540 0.8928 -0.0000 272. (0.00005) RY*( 5) H 16 s( 2.32%)p42.08( 97.68%) 273. (0.00227) RY*( 1) C 17 s( 9.21%)p 7.84( 72.19%)d 2.02( 18.60%) 0.0000 0.0015 0.3030 -0.0095 0.0132 -0.0155 0.2236 0.3071 0.0090 0.0258 -0.4218 -0.0393 -0.0288 -0.0012 0.6276 0.0482 0.0125 0.1337 0.0564 0.2362 -0.0065 -0.0760 -0.0460 0.0154 -0.0582 0.3059 0.0632 274. (0.00206) RY*( 2) C 17 s( 3.57%)p21.48( 76.71%)d 5.52( 19.72%) 0.0000 0.0011 0.1874 -0.0047 0.0234 -0.0225 0.3483 0.3601 0.0246 -0.0083 0.6951 -0.0911 -0.0178 0.0164 -0.0837 0.1047 -0.0702 0.2743 0.0347 0.2692 0.0306 0.1310 0.0039 -0.1471 -0.0915 -0.0091 -0.0113 275. (0.00102) RY*( 3) C 17 s( 9.41%)p 8.48( 79.75%)d 1.15( 10.84%) -0.0000 0.0106 0.2997 0.0044 -0.0642 0.0006 0.7365 -0.3622 -0.0355 -0.0173 -0.1351 0.0953 0.1344 -0.0185 -0.1502 -0.0082 0.2322 -0.0530 0.0091 -0.1990 0.1467 -0.0643 0.0974 -0.0196 0.0259 -0.1587 0.0672 276. (0.00046) RY*( 4) C 17 s( 24.23%)p 2.55( 61.74%)d 0.58( 14.03%) 0.0000 -0.0028 0.4875 0.0481 -0.0479 -0.0107 -0.3014 -0.3281 -0.0631 0.0220 0.3674 -0.1042 0.0696 0.0379 0.4597 -0.2214 0.0451 -0.0981 -0.0387 -0.2540 0.0508 0.1156 -0.0034 -0.1698 0.1193 -0.0187 -0.0732 277. (0.00016) RY*( 5) C 17 s( 0.98%)p13.94( 13.68%)d86.99( 85.34%) 0.0000 0.0022 -0.0647 0.0674 -0.0328 0.0043 0.0704 -0.1395 0.0434 -0.0035 -0.0498 0.2274 0.1450 0.0034 0.1345 -0.1201 -0.0519 -0.1313 0.0810 0.4209 -0.4591 0.3396 -0.2284 -0.1439 0.1666 -0.3860 0.2770 278. (0.00013) RY*( 6) C 17 s( 8.79%)p 4.63( 40.71%)d 5.75( 50.50%) -0.0000 0.0038 0.2643 -0.1301 -0.0327 0.0046 -0.0700 -0.1098 0.1763 -0.0127 -0.0616 -0.1565 -0.0657 -0.0192 -0.2033 -0.5297 0.0634 0.2324 -0.2608 0.3245 -0.2598 -0.2904 0.0712 0.2271 -0.1627 -0.0959 -0.1832 279. (0.00013) RY*( 7) C 17 s( 12.67%)p 1.95( 24.73%)d 4.94( 62.60%) -0.0000 -0.0070 0.3016 0.1887 -0.0106 -0.0057 -0.2394 0.3226 -0.0445 -0.0136 -0.2035 -0.0476 -0.0280 -0.0107 -0.1804 -0.0124 -0.0802 0.1767 0.0690 -0.0774 0.2017 -0.2609 0.1109 -0.2928 0.1687 -0.4575 0.3734 280. (0.00006) RY*( 8) C 17 s( 1.58%)p29.89( 47.35%)d32.24( 51.07%) 281. (0.00003) RY*( 9) C 17 s( 12.04%)p 4.52( 54.43%)d 2.79( 33.54%) 282. (0.00000) RY*(10) C 17 s( 79.29%)p 0.05( 3.99%)d 0.21( 16.72%) 283. (0.00000) RY*(11) C 17 s( 1.83%)p44.14( 80.72%)d 9.54( 17.45%) 284. (0.00000) RY*(12) C 17 s( 2.51%)p37.07( 92.98%)d 1.80( 4.51%) 285. (0.00000) RY*(13) C 17 s( 0.06%)p99.99( 94.68%)d93.17( 5.26%) 286. (0.00000) RY*(14) C 17 s( 1.33%)p 8.14( 10.85%)d65.85( 87.81%) 287. (0.00000) RY*(15) C 17 s( 5.49%)p 4.02( 22.07%)d13.20( 72.44%) 288. (0.00000) RY*(16) C 17 s( 98.89%)p 0.01( 0.98%)d 0.00( 0.13%) 289. (0.00001) RY*(17) C 17 s( 2.81%)p24.93( 70.06%)d 9.66( 27.13%) 290. (0.00000) RY*(18) C 17 s( 1.37%)p 3.44( 4.72%)d68.35( 93.90%) 291. (0.00001) RY*(19) C 17 s( 14.37%)p 0.62( 8.89%)d 5.34( 76.74%) 292. (0.00000) RY*(20) C 17 s( 4.73%)p 0.46( 2.16%)d19.71( 93.12%) 293. (0.00000) RY*(21) C 17 s( 4.65%)p 5.43( 25.24%)d15.08( 70.11%) 294. (0.00000) RY*(22) C 17 s( 0.19%)p62.06( 11.84%)d99.99( 87.96%) 295. (0.00221) RY*( 1) H 18 s( 99.95%)p 0.00( 0.05%) -0.0065 0.9997 0.0005 0.0164 -0.0046 0.0134 296. (0.00020) RY*( 2) H 18 s( 72.28%)p 0.38( 27.72%) -0.0020 0.0052 0.8502 -0.0935 -0.3078 -0.4168 297. (0.00010) RY*( 3) H 18 s( 12.35%)p 7.10( 87.65%) 0.0034 0.0020 0.3514 0.1265 0.9276 0.0034 298. (0.00011) RY*( 4) H 18 s( 14.17%)p 6.06( 85.83%) 0.0051 -0.0096 0.3762 -0.1911 -0.1198 0.8986 299. (0.00004) RY*( 5) H 18 s( 1.28%)p77.37( 98.72%) 300. (0.00066) RY*( 1) H 19 s( 97.05%)p 0.03( 2.95%) 0.0011 0.9850 -0.0132 0.1185 -0.1021 -0.0711 301. (0.00024) RY*( 2) H 19 s( 91.23%)p 0.10( 8.77%) -0.0033 0.0395 0.9543 -0.0261 0.2837 -0.0810 302. (0.00013) RY*( 3) H 19 s( 1.48%)p66.60( 98.52%) -0.0010 0.0408 0.1146 -0.8429 -0.5069 -0.1333 303. (0.00006) RY*( 4) H 19 s( 3.04%)p31.91( 96.96%) 304. (0.00003) RY*( 5) H 19 s( 7.23%)p12.83( 92.77%) 305. (0.00075) RY*( 1) H 20 s( 97.22%)p 0.03( 2.78%) 0.0011 0.9860 -0.0072 0.1021 -0.0567 -0.1191 306. (0.00022) RY*( 2) H 20 s( 90.18%)p 0.11( 9.82%) -0.0024 0.0269 0.9493 -0.0210 -0.1978 0.2420 307. (0.00012) RY*( 3) H 20 s( 4.56%)p20.95( 95.44%) -0.0025 0.0220 0.2123 -0.6834 0.3688 -0.5928 308. (0.00004) RY*( 4) H 20 s( 1.76%)p55.70( 98.24%) 309. (0.00004) RY*( 5) H 20 s( 6.31%)p14.86( 93.69%) 310. (0.00075) RY*( 1) H 21 s( 97.22%)p 0.03( 2.78%) 0.0011 0.9860 -0.0072 0.1021 -0.0567 0.1191 311. (0.00022) RY*( 2) H 21 s( 90.18%)p 0.11( 9.82%) -0.0024 0.0269 0.9493 -0.0210 -0.1978 -0.2420 312. (0.00012) RY*( 3) H 21 s( 4.56%)p20.95( 95.44%) -0.0025 0.0220 0.2123 -0.6834 0.3688 0.5928 313. (0.00004) RY*( 4) H 21 s( 1.76%)p55.70( 98.24%) 314. (0.00004) RY*( 5) H 21 s( 6.31%)p14.86( 93.69%) 315. (0.00066) RY*( 1) H 22 s( 97.05%)p 0.03( 2.95%) 0.0011 0.9850 -0.0132 0.1185 -0.1021 0.0711 316. (0.00024) RY*( 2) H 22 s( 91.23%)p 0.10( 8.77%) -0.0033 0.0395 0.9543 -0.0261 0.2837 0.0810 317. (0.00013) RY*( 3) H 22 s( 1.48%)p66.60( 98.52%) -0.0010 0.0408 0.1146 -0.8429 -0.5069 0.1333 318. (0.00006) RY*( 4) H 22 s( 3.04%)p31.91( 96.96%) 319. (0.00003) RY*( 5) H 22 s( 7.23%)p12.83( 92.77%) 320. (0.00221) RY*( 1) H 23 s( 99.95%)p 0.00( 0.05%) -0.0065 0.9997 0.0005 0.0164 -0.0046 -0.0134 321. (0.00020) RY*( 2) H 23 s( 72.28%)p 0.38( 27.72%) -0.0020 0.0052 0.8502 -0.0935 -0.3078 0.4168 322. (0.00010) RY*( 3) H 23 s( 12.35%)p 7.10( 87.65%) 0.0034 0.0020 0.3514 0.1265 0.9276 -0.0034 323. (0.00011) RY*( 4) H 23 s( 14.17%)p 6.06( 85.83%) 0.0051 -0.0096 0.3762 -0.1911 -0.1198 -0.8986 324. (0.00004) RY*( 5) H 23 s( 1.28%)p77.37( 98.72%) 325. (0.01262) BD*( 1) C 1 - N 2 ( 61.86%) 0.7865* C 1 s( 24.88%)p 3.01( 74.96%)d 0.01( 0.17%) 0.0003 0.4984 0.0196 -0.0005 0.0008 0.1420 -0.0266 0.0069 -0.0003 -0.4622 0.0195 0.0039 -0.0009 0.7168 -0.0270 -0.0086 0.0017 -0.0039 -0.0020 0.0091 0.0018 -0.0305 -0.0004 -0.0114 0.0010 0.0220 -0.0003 ( 38.14%) -0.6176* N 2 s( 27.95%)p 2.57( 71.87%)d 0.01( 0.18%) -0.0000 0.5281 -0.0242 -0.0010 -0.0001 -0.1115 -0.0229 0.0008 0.0002 0.4550 -0.0071 -0.0023 -0.0003 -0.7058 0.0220 0.0046 -0.0007 -0.0134 -0.0014 0.0297 -0.0019 -0.0208 -0.0031 -0.0117 0.0020 0.0141 0.0009 326. (0.00882) BD*( 1) C 1 - H 21 ( 40.17%) 0.6338* C 1 s( 24.58%)p 3.06( 75.32%)d 0.00( 0.10%) 0.0001 -0.4957 0.0014 -0.0002 0.0001 -0.5030 -0.0064 -0.0019 -0.0000 -0.7070 -0.0077 -0.0008 0.0007 -0.0127 -0.0128 0.0046 -0.0011 -0.0258 -0.0008 -0.0018 0.0007 -0.0049 0.0008 0.0084 -0.0009 0.0163 -0.0002 ( 59.83%) -0.7735* H 21 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0013 -0.0002 0.0088 0.0138 -0.0027 327. (0.00779) BD*( 1) C 1 - H 22 ( 39.93%) 0.6319* C 1 s( 25.08%)p 2.98( 74.81%)d 0.00( 0.10%) 0.0001 -0.5008 0.0019 -0.0007 0.0001 -0.1957 -0.0004 -0.0029 0.0004 0.4776 0.0159 -0.0032 0.0002 0.6939 0.0021 0.0035 -0.0005 0.0057 0.0013 0.0105 0.0003 -0.0264 0.0002 0.0071 0.0010 -0.0108 -0.0011 ( 60.07%) -0.7750* H 22 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0011 -0.0000 0.0033 -0.0072 -0.0145 328. (0.02656) BD*( 1) C 1 - H 23 ( 40.92%) 0.6397* C 1 s( 25.47%)p 2.92( 74.43%)d 0.00( 0.10%) 0.0000 0.5046 -0.0084 -0.0005 -0.0004 -0.8287 -0.0084 -0.0044 -0.0002 0.2365 -0.0080 0.0024 -0.0005 -0.0325 0.0164 -0.0028 0.0010 -0.0134 -0.0010 0.0007 0.0007 0.0026 -0.0012 0.0231 0.0012 -0.0177 0.0001 ( 59.08%) -0.7686* H 23 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0063 0.0003 0.0153 -0.0059 0.0032 329. (0.02268) BD*( 1) N 2 - C 3 ( 38.89%) 0.6236* N 2 s( 29.36%)p 2.40( 70.44%)d 0.01( 0.20%) -0.0000 -0.5416 0.0154 -0.0008 0.0001 0.4148 0.0044 0.0007 -0.0013 0.7293 -0.0204 -0.0044 -0.0006 0.0000 -0.0000 -0.0000 0.0000 -0.0435 -0.0008 -0.0000 0.0000 0.0000 0.0000 0.0024 0.0002 0.0106 0.0053 ( 61.11%) -0.7817* C 3 s( 29.25%)p 2.42( 70.65%)d 0.00( 0.10%) -0.0000 -0.5407 0.0100 -0.0021 0.0006 -0.4514 0.0205 -0.0001 0.0002 -0.7084 0.0198 0.0087 0.0016 0.0000 0.0000 -0.0000 0.0000 -0.0271 0.0039 -0.0000 -0.0000 0.0000 0.0000 0.0087 -0.0010 0.0143 -0.0010 330. (0.01262) BD*( 1) N 2 - C 17 ( 38.14%) 0.6176* N 2 s( 27.95%)p 2.57( 71.87%)d 0.01( 0.18%) 0.0000 -0.5281 0.0242 0.0010 0.0001 0.1115 0.0229 -0.0008 -0.0002 -0.4550 0.0071 0.0023 0.0003 -0.7058 0.0220 0.0046 -0.0007 0.0134 0.0014 0.0297 -0.0019 -0.0208 -0.0031 0.0117 -0.0020 -0.0141 -0.0009 ( 61.86%) -0.7865* C 17 s( 24.88%)p 3.01( 74.96%)d 0.01( 0.17%) -0.0003 -0.4984 -0.0196 0.0005 -0.0008 -0.1420 0.0266 -0.0069 0.0003 0.4622 -0.0195 -0.0039 0.0009 0.7168 -0.0270 -0.0086 0.0017 0.0039 0.0020 0.0091 0.0018 -0.0305 -0.0004 0.0114 -0.0010 -0.0220 0.0003 331. (0.01417) BD*( 1) C 3 - C 4 ( 50.75%) 0.7124* C 3 s( 40.57%)p 1.46( 59.33%)d 0.00( 0.11%) 0.0000 0.6363 -0.0280 -0.0009 0.0011 0.3300 -0.0056 -0.0007 0.0061 -0.6957 0.0154 0.0039 -0.0033 0.0000 0.0000 -0.0000 0.0000 -0.0216 0.0018 -0.0000 -0.0000 0.0000 0.0000 -0.0140 0.0017 -0.0189 -0.0067 ( 49.25%) -0.7018* C 4 s( 39.48%)p 1.53( 60.41%)d 0.00( 0.11%) 0.0000 0.6276 -0.0305 -0.0006 -0.0005 -0.3190 -0.0061 -0.0037 0.0040 0.7081 -0.0296 0.0016 -0.0039 -0.0000 -0.0000 0.0000 0.0000 -0.0167 -0.0091 0.0000 -0.0000 -0.0000 0.0000 -0.0094 -0.0086 -0.0244 -0.0004 332. (0.04895) BD*( 2) C 3 - C 4 ( 53.66%) 0.7325* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0347 0.0047 0.0002 0.0000 0.0000 0.0101 -0.0016 -0.0213 -0.0002 0.0000 0.0000 0.0000 0.0000 ( 46.34%) -0.6807* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0209 0.0036 0.0066 0.0000 0.0000 -0.0207 0.0006 0.0064 0.0102 0.0000 0.0000 0.0000 0.0000 333. (0.03777) BD*( 1) C 3 - H 16 ( 39.74%) 0.6304* C 3 s( 30.24%)p 2.30( 69.68%)d 0.00( 0.08%) -0.0003 0.5491 0.0290 -0.0009 -0.0008 -0.8276 -0.0077 -0.0049 0.0019 0.1088 0.0075 0.0031 0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0038 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0237 -0.0019 -0.0124 -0.0052 ( 60.26%) -0.7763* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0070 -0.0000 0.0206 0.0020 0.0000 334. (0.05780) BD*( 1) C 4 - C 5 ( 49.37%) 0.7026* C 4 s( 30.74%)p 2.25( 69.13%)d 0.00( 0.13%) -0.0001 -0.5544 -0.0027 -0.0008 -0.0014 0.4546 0.0152 0.0019 -0.0047 0.6958 -0.0146 -0.0040 -0.0029 0.0000 0.0000 -0.0000 -0.0000 -0.0275 -0.0060 -0.0000 0.0000 0.0000 -0.0000 0.0075 0.0012 0.0219 -0.0009 ( 50.63%) -0.7115* C 5 s( 38.56%)p 1.59( 61.40%)d 0.00( 0.05%) 0.0001 -0.6206 -0.0211 -0.0021 -0.0017 -0.4088 -0.0022 0.0049 -0.0005 -0.6678 -0.0269 0.0108 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0181 0.0061 -0.0000 -0.0000 -0.0000 -0.0000 0.0032 -0.0038 -0.0007 -0.0080 335. (0.01594) BD*( 1) C 4 - H 15 ( 38.68%) 0.6220* C 4 s( 29.76%)p 2.36( 70.19%)d 0.00( 0.05%) 0.0003 -0.5451 -0.0216 0.0001 0.0009 -0.8307 -0.0051 0.0024 -0.0014 0.1082 -0.0005 -0.0016 -0.0012 0.0000 0.0000 -0.0000 -0.0000 0.0018 0.0023 -0.0000 0.0000 0.0000 -0.0000 -0.0134 -0.0114 0.0138 0.0016 ( 61.32%) -0.7830* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0025 -0.0002 0.0204 0.0003 -0.0000 336. (0.02116) BD*( 1) C 5 - O 6 ( 64.99%) 0.8062* C 5 s( 34.14%)p 1.93( 65.76%)d 0.00( 0.09%) 0.0001 0.5836 -0.0294 -0.0025 -0.0022 -0.8072 0.0608 0.0082 0.0019 -0.0473 -0.0005 0.0006 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0030 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0237 -0.0107 -0.0130 0.0069 ( 35.01%) -0.5917* O 6 s( 41.14%)p 1.42( 58.32%)d 0.01( 0.54%) 0.0000 0.6414 0.0038 -0.0090 -0.0000 0.7631 -0.0154 0.0017 -0.0030 0.0250 -0.0003 0.0011 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0016 0.0004 0.0000 0.0000 0.0000 0.0000 0.0636 0.0043 -0.0360 -0.0024 337. (0.26566) BD*( 2) C 5 - O 6 ( 70.56%) 0.8400* C 5 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0261 0.0262 -0.0151 0.0000 0.0000 -0.0394 0.0017 -0.0038 -0.0029 0.0000 0.0000 0.0000 0.0000 ( 29.44%) -0.5426* O 6 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0084 0.0053 -0.0026 0.0000 0.0000 0.0615 0.0012 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 338. (0.10181) BD*( 1) C 5 - O 7 ( 68.90%) 0.8300* C 5 s( 27.28%)p 2.66( 72.52%)d 0.01( 0.20%) -0.0000 0.5223 -0.0011 -0.0006 -0.0017 0.4184 -0.0307 -0.0031 0.0090 -0.7408 0.0120 0.0043 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0362 0.0105 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0054 -0.0192 0.0062 ( 31.10%) -0.5577* O 7 s( 32.16%)p 2.11( 67.76%)d 0.00( 0.08%) -0.0001 0.5671 -0.0055 0.0011 -0.0002 -0.4758 0.0016 0.0014 0.0023 0.6716 -0.0131 -0.0037 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0002 -0.0141 -0.0015 339. (0.03287) BD*( 1) O 7 - C 8 ( 30.55%) 0.5528* O 7 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.05%) 0.0001 -0.5327 0.0173 0.0001 -0.0000 0.4099 0.0058 -0.0045 -0.0022 0.7396 -0.0169 -0.0097 0.0027 -0.0000 -0.0000 -0.0000 -0.0000 -0.0177 -0.0044 -0.0000 -0.0000 -0.0000 -0.0000 -0.0033 0.0020 0.0125 0.0003 ( 69.45%) -0.8333* C 8 s( 19.66%)p 4.07( 80.06%)d 0.01( 0.27%) -0.0001 -0.4424 0.0306 -0.0021 0.0012 -0.4027 0.0302 -0.0073 0.0028 -0.7982 0.0190 0.0094 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.0292 -0.0138 0.0000 0.0000 0.0000 -0.0000 0.0312 -0.0021 0.0264 0.0034 340. (0.00723) BD*( 1) C 8 - C 9 ( 49.48%) 0.7034* C 8 s( 30.93%)p 2.23( 68.99%)d 0.00( 0.08%) 0.0000 -0.5551 0.0332 0.0013 -0.0002 -0.5759 0.0005 0.0070 -0.0031 0.5983 -0.0079 -0.0114 0.0009 0.0000 0.0000 0.0000 0.0000 0.0251 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0055 0.0016 0.0131 -0.0005 ( 50.52%) -0.7107* C 9 s( 29.09%)p 2.43( 70.79%)d 0.00( 0.12%) -0.0003 -0.5389 0.0237 -0.0021 0.0000 0.5758 -0.0131 0.0102 -0.0013 -0.6131 0.0100 -0.0088 0.0019 -0.0000 -0.0000 0.0000 -0.0000 0.0285 -0.0027 -0.0000 -0.0000 -0.0000 0.0000 0.0029 -0.0006 0.0183 -0.0033 341. (0.02095) BD*( 1) C 8 - H 13 ( 40.34%) 0.6351* C 8 s( 24.84%)p 3.02( 75.05%)d 0.00( 0.11%) -0.0000 0.4979 0.0225 -0.0000 0.0002 -0.5006 0.0014 -0.0020 0.0007 -0.0214 0.0014 -0.0053 -0.0019 0.7065 0.0152 0.0069 0.0017 -0.0027 0.0017 -0.0244 -0.0023 -0.0015 0.0009 0.0105 0.0001 0.0201 -0.0008 ( 59.66%) -0.7724* H 13 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0034 -0.0004 0.0127 -0.0001 -0.0130 342. (0.02095) BD*( 1) C 8 - H 14 ( 40.34%) 0.6351* C 8 s( 24.84%)p 3.02( 75.05%)d 0.00( 0.11%) -0.0000 0.4979 0.0225 -0.0000 0.0002 -0.5006 0.0014 -0.0020 0.0007 -0.0214 0.0014 -0.0053 -0.0019 -0.7065 -0.0152 -0.0069 -0.0017 -0.0027 0.0017 0.0244 0.0023 0.0015 -0.0009 0.0105 0.0001 0.0201 -0.0008 ( 59.66%) -0.7724* H 14 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0034 -0.0004 0.0127 -0.0001 0.0130 343. (0.00430) BD*( 1) C 9 - H 10 ( 39.88%) 0.6315* C 9 s( 23.23%)p 3.30( 76.68%)d 0.00( 0.10%) -0.0001 0.4819 0.0078 -0.0003 0.0003 -0.3865 -0.0140 0.0013 -0.0008 -0.7856 0.0030 0.0056 0.0005 0.0000 0.0000 -0.0000 0.0000 0.0227 0.0014 0.0000 0.0000 0.0000 -0.0000 -0.0112 -0.0026 -0.0176 0.0013 ( 60.12%) -0.7754* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0001 0.0053 0.0159 -0.0000 344. (0.00842) BD*( 1) C 9 - H 11 ( 39.72%) 0.6303* C 9 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 -0.4885 -0.0068 0.0005 0.0001 -0.5085 0.0043 0.0016 0.0000 -0.0492 -0.0089 -0.0021 0.0015 0.7066 0.0096 -0.0017 0.0016 -0.0017 -0.0018 0.0247 0.0013 0.0051 -0.0014 -0.0065 -0.0014 -0.0160 -0.0009 ( 60.28%) -0.7764* H 11 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 -0.0000 0.0101 -0.0000 -0.0124 345. (0.00842) BD*( 1) C 9 - H 12 ( 39.72%) 0.6303* C 9 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 -0.4885 -0.0068 0.0005 0.0001 -0.5085 0.0043 0.0016 0.0000 -0.0492 -0.0089 -0.0021 0.0015 -0.7066 -0.0096 0.0017 -0.0016 -0.0017 -0.0018 -0.0247 -0.0013 -0.0051 0.0014 -0.0065 -0.0014 -0.0160 -0.0009 ( 60.28%) -0.7764* H 12 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 -0.0000 0.0101 -0.0000 0.0124 346. (0.02656) BD*( 1) C 17 - H 18 ( 40.92%) 0.6397* C 17 s( 25.47%)p 2.92( 74.43%)d 0.00( 0.10%) 0.0000 0.5046 -0.0084 -0.0005 -0.0004 -0.8287 -0.0084 -0.0044 -0.0002 0.2365 -0.0080 0.0024 -0.0005 0.0325 -0.0164 0.0028 -0.0010 -0.0134 -0.0010 -0.0007 -0.0007 -0.0026 0.0012 0.0231 0.0012 -0.0177 0.0001 ( 59.08%) -0.7686* H 18 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0063 0.0003 0.0153 -0.0059 -0.0032 347. (0.00779) BD*( 1) C 17 - H 19 ( 39.93%) 0.6319* C 17 s( 25.08%)p 2.98( 74.81%)d 0.00( 0.10%) 0.0001 -0.5008 0.0019 -0.0007 0.0001 -0.1957 -0.0004 -0.0029 0.0004 0.4776 0.0159 -0.0032 0.0002 -0.6939 -0.0021 -0.0035 0.0005 0.0057 0.0013 -0.0105 -0.0003 0.0264 -0.0002 0.0071 0.0010 -0.0108 -0.0011 ( 60.07%) -0.7750* H 19 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0011 -0.0000 0.0033 -0.0072 0.0145 348. (0.00882) BD*( 1) C 17 - H 20 ( 40.17%) 0.6338* C 17 s( 24.58%)p 3.06( 75.32%)d 0.00( 0.10%) 0.0001 -0.4957 0.0014 -0.0002 0.0001 -0.5030 -0.0064 -0.0019 -0.0000 -0.7070 -0.0077 -0.0008 0.0007 0.0127 0.0128 -0.0046 0.0011 -0.0258 -0.0008 0.0018 -0.0007 0.0049 -0.0008 0.0084 -0.0009 0.0163 -0.0002 ( 59.83%) -0.7735* H 20 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0013 -0.0002 0.0088 0.0138 0.0027 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 - N 2 34.5 288.8 33.8 285.5 2.0 145.6 106.7 1.2 2. BD ( 1) C 1 - H 21 89.6 54.6 88.6 54.4 1.1 -- -- -- 3. BD ( 1) C 1 - H 22 144.1 292.6 142.9 292.1 1.2 -- -- -- 4. BD ( 1) C 1 - H 23 94.0 163.0 91.2 164.7 3.3 -- -- -- 5. BD ( 1) N 2 - C 3 90.0 237.4 90.0 239.3 1.9 -- -- -- 6. BD ( 1) N 2 - C 17 34.5 108.8 34.4 106.7 1.2 146.2 285.5 2.0 7. BD ( 1) C 3 - C 4 90.0 294.6 90.0 295.9 1.2 90.0 115.7 1.0 8. BD ( 2) C 3 - C 4 90.0 294.6 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - H 16 90.0 175.3 90.0 171.8 3.4 -- -- -- 10. BD ( 1) C 4 - C 5 90.0 235.7 -- -- -- 90.0 59.3 3.6 12. BD ( 1) C 5 - O 6 90.0 181.8 90.0 183.7 2.0 -- -- -- 13. BD ( 2) C 5 - O 6 90.0 181.8 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - O 7 90.0 305.2 90.0 298.3 6.9 -- -- -- 15. BD ( 1) O 7 - C 8 90.0 241.2 -- -- -- 90.0 63.9 2.6 16. BD ( 1) C 8 - C 9 90.0 313.5 90.0 314.6 1.1 -- -- -- 17. BD ( 1) C 8 - H 13 36.2 183.9 34.5 183.1 1.8 -- -- -- 18. BD ( 1) C 8 - H 14 143.8 183.9 145.5 183.1 1.8 -- -- -- 22. BD ( 1) C 17 - H 18 86.0 163.0 88.8 164.7 3.3 -- -- -- 23. BD ( 1) C 17 - H 19 35.9 292.6 37.1 292.1 1.2 -- -- -- 24. BD ( 1) C 17 - H 20 90.4 54.6 91.4 54.4 1.1 -- -- -- 35. LP ( 1) N 2 -- -- 90.0 345.6 -- -- -- -- 36. LP ( 1) O 6 -- -- 90.0 181.8 -- -- -- -- 37. LP ( 2) O 6 -- -- 90.0 91.9 -- -- -- -- 38. LP ( 1) O 7 -- -- 90.0 1.0 -- -- -- -- 39. LP ( 2) O 7 -- -- 0.0 0.0 -- -- -- -- 337. BD*( 2) C 5 - O 6 90.0 181.8 0.0 0.0 90.0 0.0 0.0 90.0 338. BD*( 1) C 5 - O 7 90.0 305.2 90.0 298.3 6.9 -- -- -- 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 - N 2 / 84. RY*( 1) C 3 0.55 1.83 0.029 1. BD ( 1) C 1 - N 2 / 85. RY*( 2) C 3 1.03 1.49 0.035 1. BD ( 1) C 1 - N 2 /273. RY*( 1) C 17 0.68 1.64 0.030 1. BD ( 1) C 1 - N 2 /329. BD*( 1) N 2 - C 3 0.82 1.10 0.027 1. BD ( 1) C 1 - N 2 /330. BD*( 1) N 2 - C 17 0.50 1.04 0.020 1. BD ( 1) C 1 - N 2 /331. BD*( 1) C 3 - C 4 1.03 1.35 0.033 1. BD ( 1) C 1 - N 2 /332. BD*( 2) C 3 - C 4 2.98 0.74 0.042 1. BD ( 1) C 1 - N 2 /347. BD*( 1) C 17 - H 19 1.24 1.10 0.033 2. BD ( 1) C 1 - H 21 /329. BD*( 1) N 2 - C 3 3.17 0.91 0.048 3. BD ( 1) C 1 - H 22 /330. BD*( 1) N 2 - C 17 3.22 0.85 0.047 4. BD ( 1) C 1 - H 23 / 62. RY*( 1) N 2 0.60 1.12 0.023 5. BD ( 1) N 2 - C 3 / 42. RY*( 3) C 1 0.77 1.92 0.034 5. BD ( 1) N 2 - C 3 /106. RY*( 1) C 4 2.07 1.90 0.056 5. BD ( 1) N 2 - C 3 /275. RY*( 3) C 17 0.77 1.92 0.034 5. BD ( 1) N 2 - C 3 /325. BD*( 1) C 1 - N 2 0.64 1.08 0.024 5. BD ( 1) N 2 - C 3 /326. BD*( 1) C 1 - H 21 1.08 1.14 0.031 5. BD ( 1) N 2 - C 3 /330. BD*( 1) N 2 - C 17 0.64 1.08 0.024 5. BD ( 1) N 2 - C 3 /331. BD*( 1) C 3 - C 4 1.69 1.39 0.043 5. BD ( 1) N 2 - C 3 /334. BD*( 1) C 4 - C 5 2.23 1.17 0.046 5. BD ( 1) N 2 - C 3 /348. BD*( 1) C 17 - H 20 1.08 1.14 0.031 6. BD ( 1) N 2 - C 17 / 40. RY*( 1) C 1 0.68 1.64 0.030 6. BD ( 1) N 2 - C 17 / 84. RY*( 1) C 3 0.55 1.83 0.029 6. BD ( 1) N 2 - C 17 / 85. RY*( 2) C 3 1.03 1.49 0.035 6. BD ( 1) N 2 - C 17 /325. BD*( 1) C 1 - N 2 0.50 1.04 0.020 6. BD ( 1) N 2 - C 17 /327. BD*( 1) C 1 - H 22 1.24 1.10 0.033 6. BD ( 1) N 2 - C 17 /329. BD*( 1) N 2 - C 3 0.82 1.10 0.027 6. BD ( 1) N 2 - C 17 /331. BD*( 1) C 3 - C 4 1.03 1.35 0.033 6. BD ( 1) N 2 - C 17 /332. BD*( 2) C 3 - C 4 2.98 0.74 0.042 7. BD ( 1) C 3 - C 4 / 62. RY*( 1) N 2 1.69 1.37 0.043 7. BD ( 1) C 3 - C 4 /128. RY*( 1) C 5 2.51 1.95 0.063 7. BD ( 1) C 3 - C 4 /325. BD*( 1) C 1 - N 2 1.06 1.10 0.031 7. BD ( 1) C 3 - C 4 /329. BD*( 1) N 2 - C 3 1.16 1.16 0.033 7. BD ( 1) C 3 - C 4 /330. BD*( 1) N 2 - C 17 1.06 1.10 0.031 7. BD ( 1) C 3 - C 4 /333. BD*( 1) C 3 - H 16 1.13 1.18 0.033 7. BD ( 1) C 3 - C 4 /334. BD*( 1) C 4 - C 5 1.70 1.19 0.041 7. BD ( 1) C 3 - C 4 /335. BD*( 1) C 4 - H 15 1.90 1.20 0.043 7. BD ( 1) C 3 - C 4 /338. BD*( 1) C 5 - O 7 1.40 1.13 0.036 8. BD ( 2) C 3 - C 4 /132. RY*( 5) C 5 0.75 2.09 0.036 8. BD ( 2) C 3 - C 4 /325. BD*( 1) C 1 - N 2 1.79 0.62 0.030 8. BD ( 2) C 3 - C 4 /330. BD*( 1) N 2 - C 17 1.79 0.62 0.030 8. BD ( 2) C 3 - C 4 /332. BD*( 2) C 3 - C 4 0.63 0.32 0.013 8. BD ( 2) C 3 - C 4 /337. BD*( 2) C 5 - O 6 19.52 0.29 0.071 9. BD ( 1) C 3 - H 16 / 62. RY*( 1) N 2 1.42 1.13 0.036 9. BD ( 1) C 3 - H 16 /106. RY*( 1) C 4 1.29 1.69 0.042 9. BD ( 1) C 3 - H 16 /107. RY*( 2) C 4 0.81 1.63 0.033 9. BD ( 1) C 3 - H 16 /108. RY*( 3) C 4 0.96 2.39 0.043 9. BD ( 1) C 3 - H 16 /115. RY*( 10) C 4 0.52 2.82 0.034 9. BD ( 1) C 3 - H 16 /331. BD*( 1) C 3 - C 4 1.02 1.17 0.031 9. BD ( 1) C 3 - H 16 /334. BD*( 1) C 4 - C 5 0.51 0.95 0.020 9. BD ( 1) C 3 - H 16 /335. BD*( 1) C 4 - H 15 4.85 0.96 0.061 10. BD ( 1) C 4 - C 5 / 84. RY*( 1) C 3 1.83 1.80 0.051 10. BD ( 1) C 4 - C 5 / 87. RY*( 4) C 3 1.13 2.65 0.049 10. BD ( 1) C 4 - C 5 /150. RY*( 1) O 6 0.92 1.86 0.037 10. BD ( 1) C 4 - C 5 /174. RY*( 3) O 7 0.76 1.71 0.032 10. BD ( 1) C 4 - C 5 /194. RY*( 1) C 8 0.50 1.74 0.027 10. BD ( 1) C 4 - C 5 /329. BD*( 1) N 2 - C 3 4.16 1.07 0.060 10. BD ( 1) C 4 - C 5 /331. BD*( 1) C 3 - C 4 1.91 1.32 0.045 10. BD ( 1) C 4 - C 5 /336. BD*( 1) C 5 - O 6 1.81 1.28 0.043 10. BD ( 1) C 4 - C 5 /339. BD*( 1) O 7 - C 8 3.63 0.92 0.052 11. BD ( 1) C 4 - H 15 / 84. RY*( 1) C 3 1.26 1.65 0.041 11. BD ( 1) C 4 - H 15 / 87. RY*( 4) C 3 0.80 2.50 0.040 11. BD ( 1) C 4 - H 15 / 89. RY*( 6) C 3 0.95 3.78 0.054 11. BD ( 1) C 4 - H 15 /129. RY*( 2) C 5 0.65 2.14 0.034 11. BD ( 1) C 4 - H 15 /329. BD*( 1) N 2 - C 3 1.03 0.92 0.028 11. BD ( 1) C 4 - H 15 /331. BD*( 1) C 3 - C 4 1.80 1.17 0.041 11. BD ( 1) C 4 - H 15 /333. BD*( 1) C 3 - H 16 5.02 0.94 0.062 11. BD ( 1) C 4 - H 15 /336. BD*( 1) C 5 - O 6 4.12 1.14 0.061 11. BD ( 1) C 4 - H 15 /338. BD*( 1) C 5 - O 7 0.68 0.89 0.022 12. BD ( 1) C 5 - O 6 /107. RY*( 2) C 4 0.64 2.19 0.033 12. BD ( 1) C 5 - O 6 /128. RY*( 1) C 5 1.60 2.27 0.054 12. BD ( 1) C 5 - O 6 /334. BD*( 1) C 4 - C 5 1.96 1.51 0.049 12. BD ( 1) C 5 - O 6 /335. BD*( 1) C 4 - H 15 0.60 1.51 0.027 13. BD ( 2) C 5 - O 6 /109. RY*( 4) C 4 0.63 1.02 0.023 13. BD ( 2) C 5 - O 6 /332. BD*( 2) C 3 - C 4 3.41 0.42 0.034 13. BD ( 2) C 5 - O 6 /337. BD*( 2) C 5 - O 6 0.84 0.39 0.017 14. BD ( 1) C 5 - O 7 /106. RY*( 1) C 4 0.66 2.07 0.033 14. BD ( 1) C 5 - O 7 /107. RY*( 2) C 4 0.75 2.02 0.035 14. BD ( 1) C 5 - O 7 /195. RY*( 2) C 8 0.76 1.99 0.035 14. BD ( 1) C 5 - O 7 /197. RY*( 4) C 8 0.50 2.21 0.030 14. BD ( 1) C 5 - O 7 /216. RY*( 1) C 9 0.58 1.70 0.028 14. BD ( 1) C 5 - O 7 /331. BD*( 1) C 3 - C 4 1.30 1.56 0.040 14. BD ( 1) C 5 - O 7 /336. BD*( 1) C 5 - O 6 0.53 1.52 0.025 14. BD ( 1) C 5 - O 7 /340. BD*( 1) C 8 - C 9 0.88 1.30 0.030 15. BD ( 1) O 7 - C 8 /107. RY*( 2) C 4 0.59 1.92 0.030 15. BD ( 1) O 7 - C 8 /128. RY*( 1) C 5 1.24 2.00 0.045 15. BD ( 1) O 7 - C 8 /134. RY*( 7) C 5 0.80 2.39 0.039 15. BD ( 1) O 7 - C 8 /334. BD*( 1) C 4 - C 5 2.24 1.24 0.047 15. BD ( 1) O 7 - C 8 /343. BD*( 1) C 9 - H 10 1.13 1.20 0.033 16. BD ( 1) C 8 - C 9 /172. RY*( 1) O 7 1.56 1.43 0.042 16. BD ( 1) C 8 - C 9 /338. BD*( 1) C 5 - O 7 2.11 1.00 0.042 17. BD ( 1) C 8 - H 13 /173. RY*( 2) O 7 0.67 1.40 0.027 17. BD ( 1) C 8 - H 13 /339. BD*( 1) O 7 - C 8 0.64 0.77 0.020 17. BD ( 1) C 8 - H 13 /344. BD*( 1) C 9 - H 11 2.63 0.91 0.044 18. BD ( 1) C 8 - H 14 /173. RY*( 2) O 7 0.67 1.40 0.027 18. BD ( 1) C 8 - H 14 /339. BD*( 1) O 7 - C 8 0.64 0.77 0.020 18. BD ( 1) C 8 - H 14 /345. BD*( 1) C 9 - H 12 2.63 0.91 0.044 19. BD ( 1) C 9 - H 10 /339. BD*( 1) O 7 - C 8 4.25 0.76 0.051 20. BD ( 1) C 9 - H 11 /339. BD*( 1) O 7 - C 8 0.64 0.76 0.020 20. BD ( 1) C 9 - H 11 /341. BD*( 1) C 8 - H 13 2.48 0.89 0.042 21. BD ( 1) C 9 - H 12 /339. BD*( 1) O 7 - C 8 0.64 0.76 0.020 21. BD ( 1) C 9 - H 12 /342. BD*( 1) C 8 - H 14 2.48 0.89 0.042 22. BD ( 1) C 17 - H 18 / 62. RY*( 1) N 2 0.60 1.12 0.023 23. BD ( 1) C 17 - H 19 /325. BD*( 1) C 1 - N 2 3.22 0.85 0.047 24. BD ( 1) C 17 - H 20 /329. BD*( 1) N 2 - C 3 3.17 0.91 0.048 25. CR ( 1) C 1 /311. RY*( 2) H 21 0.66 12.28 0.080 25. CR ( 1) C 1 /316. RY*( 2) H 22 0.75 12.15 0.085 25. CR ( 1) C 1 /329. BD*( 1) N 2 - C 3 0.66 10.46 0.075 25. CR ( 1) C 1 /330. BD*( 1) N 2 - C 17 0.61 10.39 0.071 26. CR ( 1) N 2 / 43. RY*( 4) C 1 0.87 15.04 0.102 26. CR ( 1) N 2 / 84. RY*( 1) C 3 0.60 15.29 0.086 26. CR ( 1) N 2 / 86. RY*( 3) C 3 1.05 15.21 0.113 26. CR ( 1) N 2 /276. RY*( 4) C 17 0.87 15.04 0.102 27. CR ( 1) C 3 /107. RY*( 2) C 4 2.24 11.18 0.141 27. CR ( 1) C 3 /108. RY*( 3) C 4 0.57 11.94 0.074 27. CR ( 1) C 3 /268. RY*( 1) H 16 0.52 11.30 0.068 27. CR ( 1) C 3 /325. BD*( 1) C 1 - N 2 0.70 10.41 0.077 27. CR ( 1) C 3 /330. BD*( 1) N 2 - C 17 0.70 10.41 0.077 27. CR ( 1) C 3 /331. BD*( 1) C 3 - C 4 0.89 10.72 0.087 27. CR ( 1) C 3 /334. BD*( 1) C 4 - C 5 0.66 10.50 0.075 27. CR ( 1) C 3 /335. BD*( 1) C 4 - H 15 0.56 10.51 0.069 28. CR ( 1) C 4 / 86. RY*( 3) C 3 0.72 11.09 0.080 28. CR ( 1) C 4 / 87. RY*( 4) C 3 2.20 12.02 0.145 28. CR ( 1) C 4 /129. RY*( 2) C 5 0.89 11.66 0.091 28. CR ( 1) C 4 /134. RY*( 7) C 5 0.60 11.62 0.075 28. CR ( 1) C 4 /263. RY*( 1) H 15 0.59 11.44 0.073 28. CR ( 1) C 4 /329. BD*( 1) N 2 - C 3 0.58 10.44 0.070 28. CR ( 1) C 4 /331. BD*( 1) C 3 - C 4 0.94 10.68 0.090 28. CR ( 1) C 4 /333. BD*( 1) C 3 - H 16 0.55 10.46 0.068 28. CR ( 1) C 4 /336. BD*( 1) C 5 - O 6 0.78 10.65 0.082 29. CR ( 1) C 5 /106. RY*( 1) C 4 0.57 11.34 0.072 29. CR ( 1) C 5 /339. BD*( 1) O 7 - C 8 1.12 10.44 0.097 30. CR ( 1) O 6 /128. RY*( 1) C 5 6.31 20.03 0.319 30. CR ( 1) O 6 /334. BD*( 1) C 4 - C 5 0.83 19.27 0.115 31. CR ( 1) O 7 /128. RY*( 1) C 5 1.38 20.15 0.149 31. CR ( 1) O 7 /129. RY*( 2) C 5 1.30 20.59 0.146 31. CR ( 1) O 7 /194. RY*( 1) C 8 0.60 20.03 0.098 32. CR ( 1) C 8 /219. RY*( 4) C 9 0.76 10.86 0.081 32. CR ( 1) C 8 /338. BD*( 1) C 5 - O 7 0.76 10.47 0.082 32. CR ( 1) C 8 /339. BD*( 1) O 7 - C 8 1.51 10.36 0.113 33. CR ( 1) C 9 /195. RY*( 2) C 8 1.00 11.11 0.094 34. CR ( 1) C 17 /301. RY*( 2) H 19 0.75 12.15 0.085 34. CR ( 1) C 17 /306. RY*( 2) H 20 0.66 12.28 0.080 34. CR ( 1) C 17 /325. BD*( 1) C 1 - N 2 0.61 10.39 0.071 34. CR ( 1) C 17 /329. BD*( 1) N 2 - C 3 0.66 10.46 0.075 35. LP ( 1) N 2 / 40. RY*( 1) C 1 0.97 1.23 0.032 35. LP ( 1) N 2 / 41. RY*( 2) C 1 0.99 1.28 0.033 35. LP ( 1) N 2 / 62. RY*( 1) N 2 0.66 0.89 0.022 35. LP ( 1) N 2 / 86. RY*( 3) C 3 0.88 1.34 0.032 35. LP ( 1) N 2 / 88. RY*( 5) C 3 0.54 2.22 0.032 35. LP ( 1) N 2 /273. RY*( 1) C 17 0.97 1.23 0.032 35. LP ( 1) N 2 /274. RY*( 2) C 17 0.99 1.28 0.033 35. LP ( 1) N 2 /326. BD*( 1) C 1 - H 21 1.34 0.68 0.028 35. LP ( 1) N 2 /327. BD*( 1) C 1 - H 22 1.31 0.69 0.028 35. LP ( 1) N 2 /328. BD*( 1) C 1 - H 23 7.69 0.66 0.065 35. LP ( 1) N 2 /331. BD*( 1) C 3 - C 4 2.73 0.93 0.046 35. LP ( 1) N 2 /333. BD*( 1) C 3 - H 16 9.36 0.70 0.074 35. LP ( 1) N 2 /346. BD*( 1) C 17 - H 18 7.69 0.66 0.065 35. LP ( 1) N 2 /347. BD*( 1) C 17 - H 19 1.31 0.69 0.028 35. LP ( 1) N 2 /348. BD*( 1) C 17 - H 20 1.34 0.68 0.028 36. LP ( 1) O 6 /128. RY*( 1) C 5 16.62 1.88 0.158 36. LP ( 1) O 6 /129. RY*( 2) C 5 0.82 2.32 0.039 36. LP ( 1) O 6 /148. RY*( 21) C 5 0.94 4.22 0.057 36. LP ( 1) O 6 /334. BD*( 1) C 4 - C 5 2.51 1.12 0.048 36. LP ( 1) O 6 /338. BD*( 1) C 5 - O 7 1.21 1.06 0.033 37. LP ( 2) O 6 /129. RY*( 2) C 5 0.76 1.88 0.035 37. LP ( 2) O 6 /131. RY*( 4) C 5 1.71 3.12 0.068 37. LP ( 2) O 6 /153. RY*( 4) O 6 0.56 1.79 0.029 37. LP ( 2) O 6 /334. BD*( 1) C 4 - C 5 18.26 0.69 0.102 37. LP ( 2) O 6 /338. BD*( 1) C 5 - O 7 34.20 0.63 0.132 37. LP ( 2) O 6 /340. BD*( 1) C 8 - C 9 0.71 0.65 0.020 38. LP ( 1) O 7 /128. RY*( 1) C 5 2.97 1.76 0.065 38. LP ( 1) O 7 /129. RY*( 2) C 5 1.20 2.20 0.046 38. LP ( 1) O 7 /194. RY*( 1) C 8 1.67 1.64 0.047 38. LP ( 1) O 7 /195. RY*( 2) C 8 0.68 1.66 0.030 38. LP ( 1) O 7 /336. BD*( 1) C 5 - O 6 7.27 1.19 0.083 38. LP ( 1) O 7 /340. BD*( 1) C 8 - C 9 0.89 0.96 0.026 38. LP ( 1) O 7 /343. BD*( 1) C 9 - H 10 0.67 0.96 0.023 39. LP ( 2) O 7 /130. RY*( 3) C 5 1.78 2.46 0.062 39. LP ( 2) O 7 /196. RY*( 3) C 8 0.74 1.40 0.030 39. LP ( 2) O 7 /199. RY*( 6) C 8 0.59 1.67 0.030 39. LP ( 2) O 7 /337. BD*( 2) C 5 - O 6 47.28 0.33 0.113 39. LP ( 2) O 7 /341. BD*( 1) C 8 - H 13 4.53 0.71 0.053 39. LP ( 2) O 7 /342. BD*( 1) C 8 - H 14 4.53 0.71 0.053 337. BD*( 2) C 5 - O 6 /130. RY*( 3) C 5 0.96 2.13 0.110 337. BD*( 2) C 5 - O 6 /140. RY*( 13) C 5 0.72 0.80 0.059 337. BD*( 2) C 5 - O 6 /151. RY*( 2) O 6 0.76 0.73 0.058 337. BD*( 2) C 5 - O 6 /164. RY*( 15) O 6 0.58 1.48 0.072 337. BD*( 2) C 5 - O 6 /332. BD*( 2) C 3 - C 4 36.12 0.03 0.074 338. BD*( 1) C 5 - O 7 /129. RY*( 2) C 5 1.05 1.26 0.140 338. BD*( 1) C 5 - O 7 /131. RY*( 4) C 5 0.51 2.49 0.140 338. BD*( 1) C 5 - O 7 /175. RY*( 4) O 7 0.88 1.02 0.118 338. BD*( 1) C 5 - O 7 /329. BD*( 1) N 2 - C 3 0.78 0.03 0.019 338. BD*( 1) C 5 - O 7 /331. BD*( 1) C 3 - C 4 0.69 0.28 0.052 338. BD*( 1) C 5 - O 7 /335. BD*( 1) C 4 - H 15 3.02 0.07 0.053 338. BD*( 1) C 5 - O 7 /340. BD*( 1) C 8 - C 9 1.17 0.02 0.020 338. BD*( 1) C 5 - O 7 /341. BD*( 1) C 8 - H 13 0.57 0.02 0.013 338. BD*( 1) C 5 - O 7 /342. BD*( 1) C 8 - H 14 0.57 0.02 0.013 338. BD*( 1) C 5 - O 7 /343. BD*( 1) C 9 - H 10 1.31 0.03 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H13NO2) 1. BD ( 1) C 1 - N 2 1.97730 -0.70328 332(v),347(v),85(v),331(v) 329(g),273(v),84(v) 2. BD ( 1) C 1 - H 21 1.98844 -0.51700 329(v) 3. BD ( 1) C 1 - H 22 1.99094 -0.51650 330(v) 4. BD ( 1) C 1 - H 23 1.99480 -0.51673 62(v) 5. BD ( 1) N 2 - C 3 1.98212 -0.74401 334(v),106(v),331(g),326(v) 348(v),42(v),275(v),325(g) 330(g) 6. BD ( 1) N 2 - C 17 1.97730 -0.70328 332(v),327(v),85(v),331(v) 329(g),40(v),84(v) 7. BD ( 1) C 3 - C 4 1.98240 -0.76594 128(v),335(g),334(g),62(v) 338(v),329(g),333(g),325(v) 330(v) 8. BD ( 2) C 3 - C 4 1.90211 -0.28808 337(v),325(v),330(v),132(v) 332(g) 9. BD ( 1) C 3 - H 16 1.97941 -0.52932 335(v),62(v),106(v),331(g) 108(v),107(v),115(v),334(v) 10. BD ( 1) C 4 - C 5 1.97479 -0.67080 329(v),339(v),331(g),84(v) 336(g),87(v),150(v),174(v) 194(r) 11. BD ( 1) C 4 - H 15 1.97465 -0.52382 333(v),336(v),331(g),84(v) 329(v),89(v),87(v),338(v) 129(v) 12. BD ( 1) C 5 - O 6 1.99567 -1.08359 334(g),128(g),107(v),335(v) 13. BD ( 2) C 5 - O 6 1.98690 -0.38275 332(v),337(g),109(v) 14. BD ( 1) C 5 - O 7 1.99184 -0.91167 331(v),340(v),195(v),107(v) 106(v),216(r),336(g),197(v) 15. BD ( 1) O 7 - C 8 1.98937 -0.81130 334(v),128(v),343(v),134(v) 107(r) 16. BD ( 1) C 8 - C 9 1.99106 -0.63665 338(v),172(v) 17. BD ( 1) C 8 - H 13 1.98456 -0.51713 344(v),173(v),339(g) 18. BD ( 1) C 8 - H 14 1.98456 -0.51713 345(v),173(v),339(g) 19. BD ( 1) C 9 - H 10 1.98198 -0.50735 339(v) 20. BD ( 1) C 9 - H 11 1.98804 -0.50644 341(v),339(v) 21. BD ( 1) C 9 - H 12 1.98804 -0.50644 342(v),339(v) 22. BD ( 1) C 17 - H 18 1.99480 -0.51673 62(v) 23. BD ( 1) C 17 - H 19 1.99094 -0.51650 325(v) 24. BD ( 1) C 17 - H 20 1.98844 -0.51700 329(v) 25. CR ( 1) C 1 1.99932 -10.06206 316(v),329(v),311(v),330(v) 26. CR ( 1) N 2 1.99943 -14.15952 86(v),43(v),276(v),84(v) 27. CR ( 1) C 3 1.99900 -10.07545 107(v),331(g),325(v),330(v) 334(v),108(v),335(v),268(v) 28. CR ( 1) C 4 1.99890 -10.03977 87(v),331(g),129(v),336(v) 86(v),134(v),263(v),329(v) 333(v) 29. CR ( 1) C 5 1.99935 -10.18262 339(v),106(v) 30. CR ( 1) O 6 1.99974 -18.84039 128(v),334(v) 31. CR ( 1) O 7 1.99972 -18.96455 128(v),129(v),194(v) 32. CR ( 1) C 8 1.99921 -10.10367 339(g),338(v),219(v) 33. CR ( 1) C 9 1.99936 -10.02964 195(v) 34. CR ( 1) C 17 1.99932 -10.06206 301(v),329(v),306(v),325(v) 35. LP ( 1) N 2 1.89274 -0.28692 333(v),328(v),346(v),331(v) 326(v),348(v),327(v),347(v) 41(v),274(v),40(v),273(v) 86(v),62(g),88(v) 36. LP ( 1) O 6 1.97926 -0.69478 128(v),334(v),338(v),148(v) 129(v) 37. LP ( 2) O 6 1.84932 -0.26322 338(v),334(v),131(v),129(v) 340(r),153(g) 38. LP ( 1) O 7 1.96660 -0.57580 336(v),128(v),194(v),129(v) 340(v),195(v),343(r) 39. LP ( 2) O 7 1.79058 -0.32704 337(v),341(v),342(v),130(v) 196(v),199(v) 40. RY*( 1) C 1 0.00227 0.93979 41. RY*( 2) C 1 0.00206 0.98851 42. RY*( 3) C 1 0.00102 1.17545 43. RY*( 4) C 1 0.00046 0.87932 44. RY*( 5) C 1 0.00016 1.14194 45. RY*( 6) C 1 0.00013 1.18955 46. RY*( 7) C 1 0.00013 1.08303 47. RY*( 8) C 1 0.00006 1.01721 48. RY*( 9) C 1 0.00003 1.82322 49. RY*( 10) C 1 0.00000 0.77284 50. RY*( 11) C 1 0.00000 1.64564 51. RY*( 12) C 1 0.00000 2.71987 52. RY*( 13) C 1 0.00000 2.81911 53. RY*( 14) C 1 0.00000 3.30141 54. RY*( 15) C 1 0.00000 2.51893 55. RY*( 16) C 1 0.00000 23.04206 56. RY*( 17) C 1 0.00001 0.70388 57. RY*( 18) C 1 0.00000 3.18978 58. RY*( 19) C 1 0.00001 1.19036 59. RY*( 20) C 1 0.00000 3.34937 60. RY*( 21) C 1 0.00000 2.13540 61. RY*( 22) C 1 0.00000 3.20021 62. RY*( 1) N 2 0.01135 0.60446 63. RY*( 2) N 2 0.00131 1.33545 64. RY*( 3) N 2 0.00112 1.09515 65. RY*( 4) N 2 0.00105 1.26413 66. RY*( 5) N 2 0.00068 1.35567 67. RY*( 6) N 2 0.00051 1.51147 68. RY*( 7) N 2 0.00016 2.19604 69. RY*( 8) N 2 0.00017 4.31606 70. RY*( 9) N 2 0.00012 2.09481 71. RY*( 10) N 2 0.00007 2.15235 72. RY*( 11) N 2 0.00007 2.88978 73. RY*( 12) N 2 0.00007 1.74741 74. RY*( 13) N 2 0.00004 2.26499 75. RY*( 14) N 2 0.00001 3.39100 76. RY*( 15) N 2 0.00001 2.50576 77. RY*( 16) N 2 0.00000 3.44167 78. RY*( 17) N 2 0.00001 1.50351 79. RY*( 18) N 2 0.00001 4.98001 80. RY*( 19) N 2 0.00001 3.86141 81. RY*( 20) N 2 0.00000 4.54286 82. RY*( 21) N 2 0.00000 34.81740 83. RY*( 22) N 2 0.00001 3.75862 84. RY*( 1) C 3 0.00513 1.12657 85. RY*( 2) C 3 0.00294 0.78908 86. RY*( 3) C 3 0.00275 1.05278 87. RY*( 4) C 3 0.00130 1.98080 88. RY*( 5) C 3 0.00081 1.93087 89. RY*( 6) C 3 0.00031 3.25475 90. RY*( 7) C 3 0.00024 1.05507 91. RY*( 8) C 3 0.00021 1.95152 92. RY*( 9) C 3 0.00017 1.84624 93. RY*( 10) C 3 0.00009 1.07334 94. RY*( 11) C 3 0.00006 2.29539 95. RY*( 12) C 3 0.00007 1.69863 96. RY*( 13) C 3 0.00006 2.13197 97. RY*( 14) C 3 0.00004 2.21634 98. RY*( 15) C 3 0.00003 1.27968 99. RY*( 16) C 3 0.00001 3.12370 100. RY*( 17) C 3 0.00000 3.06150 101. RY*( 18) C 3 0.00001 3.02366 102. RY*( 19) C 3 0.00000 19.98393 103. RY*( 20) C 3 0.00000 3.05633 104. RY*( 21) C 3 0.00000 2.02401 105. RY*( 22) C 3 0.00001 3.51917 106. RY*( 1) C 4 0.00595 1.16013 107. RY*( 2) C 4 0.00405 1.10415 108. RY*( 3) C 4 0.00120 1.86205 109. RY*( 4) C 4 0.00098 0.63938 110. RY*( 5) C 4 0.00048 1.38558 111. RY*( 6) C 4 0.00042 2.10549 112. RY*( 7) C 4 0.00023 1.41498 113. RY*( 8) C 4 0.00015 2.03944 114. RY*( 9) C 4 0.00011 2.37059 115. RY*( 10) C 4 0.00011 2.28847 116. RY*( 11) C 4 0.00006 1.41887 117. RY*( 12) C 4 0.00005 1.04785 118. RY*( 13) C 4 0.00004 1.97806 119. RY*( 14) C 4 0.00004 2.87573 120. RY*( 15) C 4 0.00001 3.63453 121. RY*( 16) C 4 0.00002 1.63276 122. RY*( 17) C 4 0.00001 2.69592 123. RY*( 18) C 4 0.00001 0.48005 124. RY*( 19) C 4 0.00001 2.16809 125. RY*( 20) C 4 0.00000 21.81290 126. RY*( 21) C 4 0.00000 3.19589 127. RY*( 22) C 4 0.00000 3.18676 128. RY*( 1) C 5 0.01938 1.18803 129. RY*( 2) C 5 0.00525 1.62057 130. RY*( 3) C 5 0.00325 2.13676 131. RY*( 4) C 5 0.00300 2.85736 132. RY*( 5) C 5 0.00120 1.79893 133. RY*( 6) C 5 0.00087 2.62996 134. RY*( 7) C 5 0.00050 1.57939 135. RY*( 8) C 5 0.00030 1.60994 136. RY*( 9) C 5 0.00020 0.64265 137. RY*( 10) C 5 0.00015 5.36891 138. RY*( 11) C 5 0.00008 5.80811 139. RY*( 12) C 5 0.00004 5.18972 140. RY*( 13) C 5 0.00003 0.80826 141. RY*( 14) C 5 0.00002 3.05169 142. RY*( 15) C 5 0.00001 1.78863 143. RY*( 16) C 5 0.00000 2.70778 144. RY*( 17) C 5 0.00001 6.89093 145. RY*( 18) C 5 0.00000 2.90729 146. RY*( 19) C 5 0.00000 2.63362 147. RY*( 20) C 5 0.00001 5.79551 148. RY*( 21) C 5 0.00000 3.52728 149. RY*( 22) C 5 0.00001 2.43886 150. RY*( 1) O 6 0.00238 1.19084 151. RY*( 2) O 6 0.00145 0.73868 152. RY*( 3) O 6 0.00073 2.19259 153. RY*( 4) O 6 0.00031 1.52901 154. RY*( 5) O 6 0.00021 1.50346 155. RY*( 6) O 6 0.00021 1.65717 156. RY*( 7) O 6 0.00014 1.93997 157. RY*( 8) O 6 0.00007 2.18356 158. RY*( 9) O 6 0.00005 1.55242 159. RY*( 10) O 6 0.00003 1.69383 160. RY*( 11) O 6 0.00003 2.29104 161. RY*( 12) O 6 0.00000 4.97274 162. RY*( 13) O 6 0.00000 49.52643 163. RY*( 14) O 6 0.00000 6.24185 164. RY*( 15) O 6 0.00000 1.48286 165. RY*( 16) O 6 0.00000 6.18735 166. RY*( 17) O 6 0.00000 4.95129 167. RY*( 18) O 6 0.00000 6.63210 168. RY*( 19) O 6 0.00000 3.44884 169. RY*( 20) O 6 0.00000 6.94369 170. RY*( 21) O 6 0.00001 1.36145 171. RY*( 22) O 6 0.00000 6.77277 172. RY*( 1) O 7 0.00510 0.79477 173. RY*( 2) O 7 0.00275 0.87808 174. RY*( 3) O 7 0.00155 1.03870 175. RY*( 4) O 7 0.00082 1.38142 176. RY*( 5) O 7 0.00059 1.44409 177. RY*( 6) O 7 0.00045 1.40553 178. RY*( 7) O 7 0.00017 2.58767 179. RY*( 8) O 7 0.00012 3.06439 180. RY*( 9) O 7 0.00006 2.46091 181. RY*( 10) O 7 0.00006 1.08508 182. RY*( 11) O 7 0.00004 2.63411 183. RY*( 12) O 7 0.00000 4.89012 184. RY*( 13) O 7 0.00000 4.02051 185. RY*( 14) O 7 0.00000 7.16000 186. RY*( 15) O 7 0.00000 1.66429 187. RY*( 16) O 7 0.00000 6.64506 188. RY*( 17) O 7 0.00000 49.44966 189. RY*( 18) O 7 0.00000 6.24867 190. RY*( 19) O 7 0.00001 4.07233 191. RY*( 20) O 7 0.00001 7.09829 192. RY*( 21) O 7 0.00001 2.29006 193. RY*( 22) O 7 0.00000 6.88352 194. RY*( 1) C 8 0.00385 1.06836 195. RY*( 2) C 8 0.00216 1.08202 196. RY*( 3) C 8 0.00185 1.07195 197. RY*( 4) C 8 0.00105 1.29984 198. RY*( 5) C 8 0.00096 1.32477 199. RY*( 6) C 8 0.00082 1.34227 200. RY*( 7) C 8 0.00031 2.03672 201. RY*( 8) C 8 0.00017 1.54192 202. RY*( 9) C 8 0.00016 0.92347 203. RY*( 10) C 8 0.00008 0.83227 204. RY*( 11) C 8 0.00003 2.69746 205. RY*( 12) C 8 0.00004 1.40474 206. RY*( 13) C 8 0.00000 1.36313 207. RY*( 14) C 8 0.00000 3.39158 208. RY*( 15) C 8 0.00001 2.32187 209. RY*( 16) C 8 0.00000 2.56309 210. RY*( 17) C 8 0.00000 1.87528 211. RY*( 18) C 8 0.00000 2.77607 212. RY*( 19) C 8 0.00000 22.65004 213. RY*( 20) C 8 0.00000 1.62274 214. RY*( 21) C 8 0.00000 2.39714 215. RY*( 22) C 8 0.00000 3.44999 216. RY*( 1) C 9 0.00224 0.78909 217. RY*( 2) C 9 0.00075 0.96006 218. RY*( 3) C 9 0.00047 1.61870 219. RY*( 4) C 9 0.00022 0.75842 220. RY*( 5) C 9 0.00012 1.29976 221. RY*( 6) C 9 0.00011 1.05756 222. RY*( 7) C 9 0.00003 1.15533 223. RY*( 8) C 9 0.00004 1.58011 224. RY*( 9) C 9 0.00001 2.82844 225. RY*( 10) C 9 0.00000 0.38812 226. RY*( 11) C 9 0.00000 2.21275 227. RY*( 12) C 9 0.00000 2.92206 228. RY*( 13) C 9 0.00001 1.15530 229. RY*( 14) C 9 0.00000 3.15557 230. RY*( 15) C 9 0.00001 1.53352 231. RY*( 16) C 9 0.00000 2.21744 232. RY*( 17) C 9 0.00000 3.14907 233. RY*( 18) C 9 0.00000 23.18315 234. RY*( 19) C 9 0.00001 0.87081 235. RY*( 20) C 9 0.00000 2.36123 236. RY*( 21) C 9 0.00000 1.95622 237. RY*( 22) C 9 0.00000 2.79727 238. RY*( 1) H 10 0.00055 0.89299 239. RY*( 2) H 10 0.00015 1.93920 240. RY*( 3) H 10 0.00010 1.93298 241. RY*( 4) H 10 0.00006 2.07916 242. RY*( 5) H 10 0.00001 2.70164 243. RY*( 1) H 11 0.00097 0.94713 244. RY*( 2) H 11 0.00019 1.92984 245. RY*( 3) H 11 0.00011 2.02065 246. RY*( 4) H 11 0.00007 2.06827 247. RY*( 5) H 11 0.00004 2.62932 248. RY*( 1) H 12 0.00097 0.94713 249. RY*( 2) H 12 0.00019 1.92984 250. RY*( 3) H 12 0.00011 2.02065 251. RY*( 4) H 12 0.00007 2.06827 252. RY*( 5) H 12 0.00004 2.62932 253. RY*( 1) H 13 0.00133 0.74942 254. RY*( 2) H 13 0.00029 2.10209 255. RY*( 3) H 13 0.00009 2.24382 256. RY*( 4) H 13 0.00005 2.73860 257. RY*( 5) H 13 0.00003 2.15021 258. RY*( 1) H 14 0.00133 0.74942 259. RY*( 2) H 14 0.00029 2.10209 260. RY*( 3) H 14 0.00009 2.24382 261. RY*( 4) H 14 0.00005 2.73860 262. RY*( 5) H 14 0.00003 2.15021 263. RY*( 1) H 15 0.00192 1.40377 264. RY*( 2) H 15 0.00022 1.90389 265. RY*( 3) H 15 0.00015 2.06816 266. RY*( 4) H 15 0.00007 2.30593 267. RY*( 5) H 15 0.00005 2.51668 268. RY*( 1) H 16 0.00212 1.22431 269. RY*( 2) H 16 0.00020 2.00521 270. RY*( 3) H 16 0.00019 1.93034 271. RY*( 4) H 16 0.00011 2.30856 272. RY*( 5) H 16 0.00005 2.76748 273. RY*( 1) C 17 0.00227 0.93979 274. RY*( 2) C 17 0.00206 0.98851 275. RY*( 3) C 17 0.00102 1.17545 276. RY*( 4) C 17 0.00046 0.87932 277. RY*( 5) C 17 0.00016 1.14194 278. RY*( 6) C 17 0.00013 1.18955 279. RY*( 7) C 17 0.00013 1.08303 280. RY*( 8) C 17 0.00006 1.01721 281. RY*( 9) C 17 0.00003 1.82322 282. RY*( 10) C 17 0.00000 0.77284 283. RY*( 11) C 17 0.00000 1.64564 284. RY*( 12) C 17 0.00000 2.71987 285. RY*( 13) C 17 0.00000 2.81911 286. RY*( 14) C 17 0.00000 3.30141 287. RY*( 15) C 17 0.00000 2.51893 288. RY*( 16) C 17 0.00000 23.04206 289. RY*( 17) C 17 0.00001 0.70388 290. RY*( 18) C 17 0.00000 3.18978 291. RY*( 19) C 17 0.00001 1.19036 292. RY*( 20) C 17 0.00000 3.34937 293. RY*( 21) C 17 0.00000 2.13540 294. RY*( 22) C 17 0.00000 3.20021 295. RY*( 1) H 18 0.00221 0.76504 296. RY*( 2) H 18 0.00020 1.98342 297. RY*( 3) H 18 0.00010 2.07833 298. RY*( 4) H 18 0.00011 2.15930 299. RY*( 5) H 18 0.00004 2.68809 300. RY*( 1) H 19 0.00066 0.74905 301. RY*( 2) H 19 0.00024 2.09080 302. RY*( 3) H 19 0.00013 1.96971 303. RY*( 4) H 19 0.00006 2.17907 304. RY*( 5) H 19 0.00003 2.72200 305. RY*( 1) H 20 0.00075 0.54036 306. RY*( 2) H 20 0.00022 2.21986 307. RY*( 3) H 20 0.00012 1.97219 308. RY*( 4) H 20 0.00004 2.84554 309. RY*( 5) H 20 0.00004 2.12703 310. RY*( 1) H 21 0.00075 0.54036 311. RY*( 2) H 21 0.00022 2.21986 312. RY*( 3) H 21 0.00012 1.97219 313. RY*( 4) H 21 0.00004 2.84554 314. RY*( 5) H 21 0.00004 2.12703 315. RY*( 1) H 22 0.00066 0.74905 316. RY*( 2) H 22 0.00024 2.09080 317. RY*( 3) H 22 0.00013 1.96971 318. RY*( 4) H 22 0.00006 2.17907 319. RY*( 5) H 22 0.00003 2.72200 320. RY*( 1) H 23 0.00221 0.76504 321. RY*( 2) H 23 0.00020 1.98342 322. RY*( 3) H 23 0.00010 2.07833 323. RY*( 4) H 23 0.00011 2.15930 324. RY*( 5) H 23 0.00004 2.68809 325. BD*( 1) C 1 - N 2 0.01262 0.33233 326. BD*( 1) C 1 - H 21 0.00882 0.39680 327. BD*( 1) C 1 - H 22 0.00779 0.40137 328. BD*( 1) C 1 - H 23 0.02656 0.37548 329. BD*( 1) N 2 - C 3 0.02268 0.39742 330. BD*( 1) N 2 - C 17 0.01262 0.33233 331. BD*( 1) C 3 - C 4 0.01417 0.64500 332. BD*( 2) C 3 - C 4 0.04895 0.03511 333. BD*( 1) C 3 - H 16 0.03777 0.41674 334. BD*( 1) C 4 - C 5 0.05780 0.42509 335. BD*( 1) C 4 - H 15 0.01594 0.43083 336. BD*( 1) C 5 - O 6 0.02116 0.61269 337. BD*( 2) C 5 - O 6 0.26566 0.00491 332(v),130(g),151(g),140(g) 164(g) 338. BD*( 1) C 5 - O 7 0.10181 0.36274 335(v),339(g),343(r),340(v) 129(g),175(g),329(r),331(v) 339. BD*( 1) O 7 - C 8 0.03287 0.25396 340. BD*( 1) C 8 - C 9 0.00723 0.38497 341. BD*( 1) C 8 - H 13 0.02095 0.38656 342. BD*( 1) C 8 - H 14 0.02095 0.38656 343. BD*( 1) C 9 - H 10 0.00430 0.38900 344. BD*( 1) C 9 - H 11 0.00842 0.39457 345. BD*( 1) C 9 - H 12 0.00842 0.39457 346. BD*( 1) C 17 - H 18 0.02656 0.37548 347. BD*( 1) C 17 - H 19 0.00779 0.40137 348. BD*( 1) C 17 - H 20 0.00882 0.39680 ------------------------------- Total Lewis 77.05233 ( 98.7850%) Valence non-Lewis 0.80064 ( 1.0265%) Rydberg non-Lewis 0.14703 ( 0.1885%) ------------------------------- Total unit 1 78.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\30-May -2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C7H13O2 N TS2\\0,1\C\N,1,1.465745131\C,2,1.42420102,1,110.6895362\C,3,1.329861 381,2,122.7602754,1,118.2011469,0\C,4,1.479054077,3,121.0393436,2,180. ,0\O,5,1.209849013,4,126.0762796,3,-0.00000121,0\O,5,1.352332135,4,110 .5076623,3,180.,0\C,7,1.446313982,5,116.0389677,4,-180.,0\C,8,1.513066 635,7,107.7059322,5,180.,0\H,9,1.092350369,8,109.6396466,7,-179.999999 1,0\H,9,1.091035115,8,111.0803289,7,-60.34994907,0\H,9,1.091035115,8,1 11.0803289,7,60.34994907,0\H,8,1.091564779,7,108.5655192,5,-58.3895929 8,0\H,8,1.091564779,7,108.5655192,5,58.38959298,0\H,4,1.082377746,3,12 0.8727738,2,0.,0\H,3,1.095022942,4,119.3597049,5,0.,0\C,2,1.465745131, 3,110.6895362,4,-118.2011469,0\H,17,1.102952844,2,112.8017218,3,-62.00 38632,0\H,17,1.090839237,2,109.6447489,3,59.02048474,0\H,17,1.09089947 8,2,108.9939723,3,177.5373687,0\H,1,1.090899478,2,108.9939723,3,-177.5 373687,0\H,1,1.090839237,2,109.6447489,3,-59.02048474,0\H,1,1.10295284 4,2,112.8017218,3,62.0038632,0\\Version=ES64L-G16RevC.01\State=1-A'\HF =-479.9050731\RMSD=6.119e-09\Dipole=-0.4119305,0.259581,-0.0067812\Qua drupole=0.182749,-1.7339107,1.5511618,6.4226524,4.2401949,2.1751077\PG =CS [SG(C5H3N1O2),X(C2H10)]\\@ The archive entry for this job was punched. The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 6 minutes 31.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 25.3 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 11:59:40 2026.