Entering Gaussian System, Link 0=/Applications/g16/g16 Input=/Users/hrzepa/Downloads/HAQLET.gjf Output=/Users/hrzepa/Downloads/HAQLET.log Initial command: /Applications/g16/l1.exe "/Users/hrzepa/Downloads/Gau-56761.inp" -scrdir="/Users/hrzepa/Downloads/" Entering Link 1 = /Applications/g16/l1.exe PID= 56763. 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: EM64M-G16RevC.01 3-Jul-2019 8-May-2021 ****************************************** %chk=HAQLET.chk %nprocshared=8 Will use up to 8 processors via shared memory. %mem=10GB ----------------------------- # opt wb97xd pop=savenbos gen ----------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,25=1,30=1,71=1,74=-58/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1,73=1/1,7; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,25=1,30=1,71=1,74=-58,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1,73=1/1,7; 99/9=1/99; ------ HAQLET ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe 0. 0. 1.4279 B 0. 0. -1.53732 N 0. 1.44434 -0.95013 N 0. 2.96685 0.57154 N -1.25084 -0.72217 -0.95013 N -2.56937 -1.48342 0.57154 N 1.25084 -0.72217 -0.95013 N 2.56937 -1.48342 0.57154 N 0. 0. 2.89589 C 0. 1.62977 0.39281 C 0. 2.66411 -1.59548 H 0. 2.74449 -2.67856 C 0. 3.63426 -0.64474 H 0. 4.71651 -0.7237 C -1.41143 -0.81489 0.39281 C -2.30719 -1.33206 -1.59548 H -2.3768 -1.37224 -2.67856 C -3.14736 -1.81713 -0.64474 C 1.41143 -0.81489 0.39281 C 2.30719 -1.33206 -1.59548 H 2.3768 -1.37224 -2.67856 C 3.14736 -1.81713 -0.64474 H 4.08462 -2.35826 -0.7237 H 0. 0. -2.75419 H 2.94267 -1.69895 1.48492 H 0. 3.3979 1.48492 H -2.94267 -1.69895 1.48492 H -4.08462 -2.35826 -0.7237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.468 estimate D2E/DX2 ! ! R2 R(1,10) 1.9307 estimate D2E/DX2 ! ! R3 R(1,15) 1.9307 estimate D2E/DX2 ! ! R4 R(1,19) 1.9307 estimate D2E/DX2 ! ! R5 R(2,3) 1.5591 estimate D2E/DX2 ! ! R6 R(2,5) 1.5591 estimate D2E/DX2 ! ! R7 R(2,7) 1.5591 estimate D2E/DX2 ! ! R8 R(2,24) 1.2169 estimate D2E/DX2 ! ! R9 R(3,10) 1.3557 estimate D2E/DX2 ! ! R10 R(3,11) 1.38 estimate D2E/DX2 ! ! R11 R(4,10) 1.349 estimate D2E/DX2 ! ! R12 R(4,13) 1.3874 estimate D2E/DX2 ! ! R13 R(4,26) 1.01 estimate D2E/DX2 ! ! R14 R(5,15) 1.3557 estimate D2E/DX2 ! ! R15 R(5,16) 1.38 estimate D2E/DX2 ! ! R16 R(6,15) 1.349 estimate D2E/DX2 ! ! R17 R(6,18) 1.3874 estimate D2E/DX2 ! ! R18 R(6,27) 1.01 estimate D2E/DX2 ! ! R19 R(7,19) 1.3557 estimate D2E/DX2 ! ! R20 R(7,20) 1.38 estimate D2E/DX2 ! ! R21 R(8,19) 1.349 estimate D2E/DX2 ! ! R22 R(8,22) 1.3874 estimate D2E/DX2 ! ! R23 R(8,25) 1.01 estimate D2E/DX2 ! ! R24 R(11,12) 1.0861 estimate D2E/DX2 ! ! R25 R(11,13) 1.3583 estimate D2E/DX2 ! ! R26 R(13,14) 1.0851 estimate D2E/DX2 ! ! R27 R(16,17) 1.0861 estimate D2E/DX2 ! ! R28 R(16,18) 1.3583 estimate D2E/DX2 ! ! R29 R(18,28) 1.0851 estimate D2E/DX2 ! ! R30 R(20,21) 1.0861 estimate D2E/DX2 ! ! R31 R(20,22) 1.3583 estimate D2E/DX2 ! ! R32 R(22,23) 1.0851 estimate D2E/DX2 ! ! A1 A(9,1,10) 122.4201 estimate D2E/DX2 ! ! A2 A(9,1,15) 122.4201 estimate D2E/DX2 ! ! A3 A(9,1,19) 122.4201 estimate D2E/DX2 ! ! A4 A(10,1,15) 93.9484 estimate D2E/DX2 ! ! A5 A(10,1,19) 93.9484 estimate D2E/DX2 ! ! A6 A(15,1,19) 93.9484 estimate D2E/DX2 ! ! A7 A(3,2,5) 106.6931 estimate D2E/DX2 ! ! A8 A(3,2,7) 106.6931 estimate D2E/DX2 ! ! A9 A(3,2,24) 112.1239 estimate D2E/DX2 ! ! A10 A(5,2,7) 106.6932 estimate D2E/DX2 ! ! A11 A(5,2,24) 112.1239 estimate D2E/DX2 ! ! A12 A(7,2,24) 112.1239 estimate D2E/DX2 ! ! A13 A(2,3,10) 119.9856 estimate D2E/DX2 ! ! A14 A(2,3,11) 129.994 estimate D2E/DX2 ! ! A15 A(10,3,11) 110.0204 estimate D2E/DX2 ! ! A16 A(10,4,13) 111.1411 estimate D2E/DX2 ! ! A17 A(10,4,26) 122.8781 estimate D2E/DX2 ! ! A18 A(13,4,26) 125.9807 estimate D2E/DX2 ! ! A19 A(2,5,15) 119.9856 estimate D2E/DX2 ! ! A20 A(2,5,16) 129.994 estimate D2E/DX2 ! ! A21 A(15,5,16) 110.0204 estimate D2E/DX2 ! ! A22 A(15,6,18) 111.1411 estimate D2E/DX2 ! ! A23 A(15,6,27) 122.8781 estimate D2E/DX2 ! ! A24 A(18,6,27) 125.9808 estimate D2E/DX2 ! ! A25 A(2,7,19) 119.9856 estimate D2E/DX2 ! ! A26 A(2,7,20) 129.994 estimate D2E/DX2 ! ! A27 A(19,7,20) 110.0204 estimate D2E/DX2 ! ! A28 A(19,8,22) 111.1411 estimate D2E/DX2 ! ! A29 A(19,8,25) 122.8781 estimate D2E/DX2 ! ! A30 A(22,8,25) 125.9808 estimate D2E/DX2 ! ! A31 A(1,10,3) 114.5584 estimate D2E/DX2 ! ! A32 A(1,10,4) 139.9659 estimate D2E/DX2 ! ! A33 A(3,10,4) 105.4756 estimate D2E/DX2 ! ! A34 A(3,11,12) 122.1262 estimate D2E/DX2 ! ! A35 A(3,11,13) 107.6966 estimate D2E/DX2 ! ! A36 A(12,11,13) 130.1772 estimate D2E/DX2 ! ! A37 A(4,13,11) 105.6662 estimate D2E/DX2 ! ! A38 A(4,13,14) 122.9283 estimate D2E/DX2 ! ! A39 A(11,13,14) 131.4055 estimate D2E/DX2 ! ! A40 A(1,15,5) 114.5585 estimate D2E/DX2 ! ! A41 A(1,15,6) 139.9659 estimate D2E/DX2 ! ! A42 A(5,15,6) 105.4756 estimate D2E/DX2 ! ! A43 A(5,16,17) 122.1262 estimate D2E/DX2 ! ! A44 A(5,16,18) 107.6965 estimate D2E/DX2 ! ! A45 A(17,16,18) 130.1772 estimate D2E/DX2 ! ! A46 A(6,18,16) 105.6663 estimate D2E/DX2 ! ! A47 A(6,18,28) 122.9282 estimate D2E/DX2 ! ! A48 A(16,18,28) 131.4055 estimate D2E/DX2 ! ! A49 A(1,19,7) 114.5585 estimate D2E/DX2 ! ! A50 A(1,19,8) 139.9659 estimate D2E/DX2 ! ! A51 A(7,19,8) 105.4756 estimate D2E/DX2 ! ! A52 A(7,20,21) 122.1262 estimate D2E/DX2 ! ! A53 A(7,20,22) 107.6965 estimate D2E/DX2 ! ! A54 A(21,20,22) 130.1772 estimate D2E/DX2 ! ! A55 A(8,22,20) 105.6663 estimate D2E/DX2 ! ! A56 A(8,22,23) 122.9282 estimate D2E/DX2 ! ! A57 A(20,22,23) 131.4055 estimate D2E/DX2 ! ! D1 D(9,1,10,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,10,4) 0.0 estimate D2E/DX2 ! ! D3 D(15,1,10,3) -47.1204 estimate D2E/DX2 ! ! D4 D(15,1,10,4) 132.8796 estimate D2E/DX2 ! ! D5 D(19,1,10,3) 47.1204 estimate D2E/DX2 ! ! D6 D(19,1,10,4) -132.8796 estimate D2E/DX2 ! ! D7 D(9,1,15,5) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,15,6) 0.0 estimate D2E/DX2 ! ! D9 D(10,1,15,5) 47.1204 estimate D2E/DX2 ! ! D10 D(10,1,15,6) -132.8795 estimate D2E/DX2 ! ! D11 D(19,1,15,5) -47.1205 estimate D2E/DX2 ! ! D12 D(19,1,15,6) 132.8796 estimate D2E/DX2 ! ! D13 D(9,1,19,7) -180.0 estimate D2E/DX2 ! ! D14 D(9,1,19,8) 0.0 estimate D2E/DX2 ! ! D15 D(10,1,19,7) -47.1204 estimate D2E/DX2 ! ! D16 D(10,1,19,8) 132.8795 estimate D2E/DX2 ! ! D17 D(15,1,19,7) 47.1205 estimate D2E/DX2 ! ! D18 D(15,1,19,8) -132.8796 estimate D2E/DX2 ! ! D19 D(5,2,3,10) 56.8832 estimate D2E/DX2 ! ! D20 D(5,2,3,11) -123.1168 estimate D2E/DX2 ! ! D21 D(7,2,3,10) -56.8832 estimate D2E/DX2 ! ! D22 D(7,2,3,11) 123.1168 estimate D2E/DX2 ! ! D23 D(24,2,3,10) 180.0 estimate D2E/DX2 ! ! D24 D(24,2,3,11) 0.0 estimate D2E/DX2 ! ! D25 D(3,2,5,15) -56.8832 estimate D2E/DX2 ! ! D26 D(3,2,5,16) 123.1169 estimate D2E/DX2 ! ! D27 D(7,2,5,15) 56.8831 estimate D2E/DX2 ! ! D28 D(7,2,5,16) -123.1168 estimate D2E/DX2 ! ! D29 D(24,2,5,15) 180.0 estimate D2E/DX2 ! ! D30 D(24,2,5,16) 0.0001 estimate D2E/DX2 ! ! D31 D(3,2,7,19) 56.8832 estimate D2E/DX2 ! ! D32 D(3,2,7,20) -123.1169 estimate D2E/DX2 ! ! D33 D(5,2,7,19) -56.8831 estimate D2E/DX2 ! ! D34 D(5,2,7,20) 123.1168 estimate D2E/DX2 ! ! D35 D(24,2,7,19) -180.0 estimate D2E/DX2 ! ! D36 D(24,2,7,20) -0.0001 estimate D2E/DX2 ! ! D37 D(2,3,10,1) 0.0 estimate D2E/DX2 ! ! D38 D(2,3,10,4) 180.0 estimate D2E/DX2 ! ! D39 D(11,3,10,1) 180.0 estimate D2E/DX2 ! ! D40 D(11,3,10,4) 0.0 estimate D2E/DX2 ! ! D41 D(2,3,11,12) 0.0 estimate D2E/DX2 ! ! D42 D(2,3,11,13) 180.0 estimate D2E/DX2 ! ! D43 D(10,3,11,12) 180.0 estimate D2E/DX2 ! ! D44 D(10,3,11,13) 0.0 estimate D2E/DX2 ! ! D45 D(13,4,10,1) 180.0 estimate D2E/DX2 ! ! D46 D(13,4,10,3) 0.0 estimate D2E/DX2 ! ! D47 D(26,4,10,1) 0.0 estimate D2E/DX2 ! ! D48 D(26,4,10,3) 180.0 estimate D2E/DX2 ! ! D49 D(10,4,13,11) 0.0 estimate D2E/DX2 ! ! D50 D(10,4,13,14) 180.0 estimate D2E/DX2 ! ! D51 D(26,4,13,11) 180.0 estimate D2E/DX2 ! ! D52 D(26,4,13,14) 0.0 estimate D2E/DX2 ! ! D53 D(2,5,15,1) 0.0001 estimate D2E/DX2 ! ! D54 D(2,5,15,6) -180.0 estimate D2E/DX2 ! ! D55 D(16,5,15,1) 180.0 estimate D2E/DX2 ! ! D56 D(16,5,15,6) -0.0001 estimate D2E/DX2 ! ! D57 D(2,5,16,17) -0.0001 estimate D2E/DX2 ! ! D58 D(2,5,16,18) 180.0 estimate D2E/DX2 ! ! D59 D(15,5,16,17) 180.0 estimate D2E/DX2 ! ! D60 D(15,5,16,18) 0.0001 estimate D2E/DX2 ! ! D61 D(18,6,15,1) 180.0 estimate D2E/DX2 ! ! D62 D(18,6,15,5) 0.0 estimate D2E/DX2 ! ! D63 D(27,6,15,1) 0.0 estimate D2E/DX2 ! ! D64 D(27,6,15,5) -180.0 estimate D2E/DX2 ! ! D65 D(15,6,18,16) 0.0 estimate D2E/DX2 ! ! D66 D(15,6,18,28) 179.9999 estimate D2E/DX2 ! ! D67 D(27,6,18,16) -180.0 estimate D2E/DX2 ! ! D68 D(27,6,18,28) -0.0001 estimate D2E/DX2 ! ! D69 D(2,7,19,1) -0.0001 estimate D2E/DX2 ! ! D70 D(2,7,19,8) 180.0 estimate D2E/DX2 ! ! D71 D(20,7,19,1) -180.0 estimate D2E/DX2 ! ! D72 D(20,7,19,8) 0.0001 estimate D2E/DX2 ! ! D73 D(2,7,20,21) 0.0001 estimate D2E/DX2 ! ! D74 D(2,7,20,22) -180.0 estimate D2E/DX2 ! ! D75 D(19,7,20,21) -180.0 estimate D2E/DX2 ! ! D76 D(19,7,20,22) -0.0001 estimate D2E/DX2 ! ! D77 D(22,8,19,1) -180.0 estimate D2E/DX2 ! ! D78 D(22,8,19,7) 0.0 estimate D2E/DX2 ! ! D79 D(25,8,19,1) 0.0 estimate D2E/DX2 ! ! D80 D(25,8,19,7) 180.0 estimate D2E/DX2 ! ! D81 D(19,8,22,20) 0.0 estimate D2E/DX2 ! ! D82 D(19,8,22,23) -179.9999 estimate D2E/DX2 ! ! D83 D(25,8,22,20) 180.0 estimate D2E/DX2 ! ! D84 D(25,8,22,23) 0.0001 estimate D2E/DX2 ! ! D85 D(3,11,13,4) 0.0 estimate D2E/DX2 ! ! D86 D(3,11,13,14) 180.0 estimate D2E/DX2 ! ! D87 D(12,11,13,4) 180.0 estimate D2E/DX2 ! ! D88 D(12,11,13,14) 0.0 estimate D2E/DX2 ! ! D89 D(5,16,18,6) 0.0 estimate D2E/DX2 ! ! D90 D(5,16,18,28) -180.0 estimate D2E/DX2 ! ! D91 D(17,16,18,6) -180.0 estimate D2E/DX2 ! ! D92 D(17,16,18,28) 0.0001 estimate D2E/DX2 ! ! D93 D(7,20,22,8) 0.0 estimate D2E/DX2 ! ! D94 D(7,20,22,23) 180.0 estimate D2E/DX2 ! ! D95 D(21,20,22,8) 180.0 estimate D2E/DX2 ! ! D96 D(21,20,22,23) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 168 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 1.427896 2 5 0 0.000000 0.000000 -1.537321 3 7 0 0.000000 1.444341 -0.950132 4 7 0 0.000000 2.966848 0.571542 5 7 0 -1.250836 -0.722170 -0.950132 6 7 0 -2.569366 -1.483424 0.571542 7 7 0 1.250836 -0.722170 -0.950132 8 7 0 2.569366 -1.483424 0.571542 9 7 0 0.000000 0.000000 2.895894 10 6 0 0.000000 1.629774 0.392807 11 6 0 0.000000 2.664114 -1.595481 12 1 0 0.000000 2.744489 -2.678557 13 6 0 0.000000 3.634261 -0.644735 14 1 0 0.000000 4.716513 -0.723701 15 6 0 -1.411425 -0.814887 0.392807 16 6 0 -2.307190 -1.332057 -1.595481 17 1 0 -2.376797 -1.372244 -2.678557 18 6 0 -3.147362 -1.817130 -0.644735 19 6 0 1.411425 -0.814887 0.392807 20 6 0 2.307190 -1.332057 -1.595481 21 1 0 2.376797 -1.372244 -2.678557 22 6 0 3.147362 -1.817130 -0.644735 23 1 0 4.084620 -2.358257 -0.723701 24 1 0 0.000000 0.000000 -2.754194 25 1 0 2.942670 -1.698951 1.484923 26 1 0 0.000000 3.397903 1.484923 27 1 0 -2.942670 -1.698951 1.484923 28 1 0 -4.084620 -2.358257 -0.723701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 B 2.965217 0.000000 3 N 2.782290 1.559138 0.000000 4 N 3.087965 3.639985 2.152561 0.000000 5 N 2.782290 1.559138 2.501672 4.181978 0.000000 6 N 3.087965 3.639985 4.181978 5.138732 2.152561 7 N 2.782290 1.559138 2.501672 4.181978 2.501672 8 N 3.087965 3.639985 4.181978 5.138732 4.181978 9 N 1.467998 4.433215 4.108289 3.768925 4.108289 10 C 1.930692 2.526174 1.355681 1.348967 2.983239 11 C 4.029679 2.664749 1.379972 2.188067 3.667149 12 H 4.939147 2.972312 2.162831 3.257697 4.070598 13 C 4.183737 3.742267 2.211112 1.387361 4.542725 14 H 5.184097 4.786175 3.279997 2.176920 5.585260 15 C 1.930692 2.526174 2.983239 4.040493 1.355681 16 C 4.029679 2.664748 3.667150 5.338511 1.379971 17 H 4.939147 2.972312 4.070598 5.919462 2.162831 18 C 4.183736 3.742267 4.542725 5.854200 2.211112 19 C 1.930692 2.526174 2.983239 4.040493 2.983239 20 C 4.029679 2.664748 3.667150 5.338511 3.667150 21 H 4.939147 2.972312 4.070598 5.919462 4.070598 22 C 4.183736 3.742267 4.542725 5.854200 4.542725 23 H 5.184097 4.786175 5.585261 6.835095 5.585261 24 H 4.182090 1.216873 2.311009 4.456760 2.311008 25 H 3.398381 4.547494 4.946624 5.591355 4.946624 26 H 3.398382 4.547494 3.121842 1.009987 4.946624 27 H 3.398381 4.547494 4.946624 5.591355 3.121842 28 H 5.184097 4.786175 5.585261 6.835095 3.279997 6 7 8 9 10 6 N 0.000000 7 N 4.181978 0.000000 8 N 5.138732 2.152561 0.000000 9 N 3.768926 4.108289 3.768926 0.000000 10 C 4.040494 2.983239 4.040494 2.986906 0.000000 11 C 5.338511 3.667149 5.338511 5.222064 2.241238 12 H 5.919462 4.070598 5.919462 6.213431 3.267394 13 C 5.854201 4.542725 5.854201 5.073845 2.257091 14 H 6.835094 5.585260 6.835094 5.945331 3.282461 15 C 1.348968 2.983239 4.040493 2.986906 2.822851 16 C 2.188067 3.667150 5.338511 5.222064 4.248395 17 H 3.257697 4.070598 5.919462 6.213431 4.908620 18 C 1.387360 4.542725 5.854201 5.073845 4.781582 19 C 4.040493 1.355681 1.348968 2.986906 2.822851 20 C 5.338511 1.379971 2.188067 5.222064 4.248395 21 H 5.919462 2.162831 3.257697 6.213431 4.908620 22 C 5.854201 2.211112 1.387360 5.073845 4.781582 23 H 6.835095 3.279997 2.176920 5.945331 5.816795 24 H 4.456760 2.311008 4.456760 5.650088 3.543978 25 H 5.591356 3.121842 1.009986 3.679209 4.575198 26 H 5.591356 4.946624 5.591356 3.679210 2.078220 27 H 1.009986 4.946624 5.591356 3.679209 4.575198 28 H 2.176920 5.585261 6.835095 5.945331 5.816795 11 12 13 14 15 11 C 0.000000 12 H 1.086054 0.000000 13 C 1.358346 2.219938 0.000000 14 H 2.229875 2.776750 1.085129 0.000000 15 C 4.248395 4.908620 4.781583 5.816794 0.000000 16 C 4.614381 4.807744 5.557999 6.532100 2.241238 17 H 4.807744 4.753594 5.903447 6.822286 3.267394 18 C 5.557999 5.903447 6.294724 7.252628 2.257091 19 C 4.248395 4.908620 4.781583 5.816794 2.822850 20 C 4.614381 4.807744 5.557999 6.532100 4.248394 21 H 4.807744 4.753594 5.903447 6.822286 4.908620 22 C 5.557999 5.903447 6.294724 7.252628 4.781582 23 H 6.532100 6.822287 7.252629 8.169241 5.816794 24 H 2.905188 2.745531 4.202103 5.135017 3.543978 25 H 6.097912 6.762990 6.452744 7.395641 4.575197 26 H 3.166597 4.214441 2.142734 2.572305 4.575198 27 H 6.097912 6.762990 6.452744 7.395641 2.078220 28 H 6.532100 6.822287 7.252629 8.169241 3.282461 16 17 18 19 20 16 C 0.000000 17 H 1.086054 0.000000 18 C 1.358346 2.219938 0.000000 19 C 4.248394 4.908620 4.781582 0.000000 20 C 4.614380 4.807744 5.557999 2.241238 0.000000 21 H 4.807744 4.753594 5.903447 3.267394 1.086054 22 C 5.557999 5.903447 6.294724 2.257091 1.358346 23 H 6.532099 6.822287 7.252628 3.282461 2.229875 24 H 2.905188 2.745531 4.202103 3.543978 2.905188 25 H 6.097912 6.762990 6.452744 2.078220 3.166597 26 H 6.097912 6.762990 6.452744 4.575198 6.097912 27 H 3.166597 4.214441 2.142734 4.575197 6.097912 28 H 2.229875 2.776750 1.085130 5.816794 6.532099 21 22 23 24 25 21 H 0.000000 22 C 2.219938 0.000000 23 H 2.776750 1.085130 0.000000 24 H 2.745531 4.202103 5.135017 0.000000 25 H 4.214441 2.142734 2.572305 5.432850 0.000000 26 H 6.762990 6.452744 7.395642 5.432850 5.885340 27 H 6.762990 6.452744 7.395641 5.432850 5.885340 28 H 6.822287 7.252628 8.169240 5.135017 7.395641 26 27 28 26 H 0.000000 27 H 5.885340 0.000000 28 H 7.395642 2.572305 0.000000 Stoichiometry C9H10BFeN7 Framework group C3[C3(HBFeN),X(C9H9N6)] Deg. of freedom 26 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 1.427896 2 5 0 0.000000 0.000000 -1.537321 3 7 0 0.000000 1.444341 -0.950132 4 7 0 0.000000 2.966848 0.571542 5 7 0 -1.250836 -0.722170 -0.950132 6 7 0 -2.569366 -1.483424 0.571542 7 7 0 1.250836 -0.722170 -0.950132 8 7 0 2.569366 -1.483424 0.571542 9 7 0 0.000000 0.000000 2.895894 10 6 0 0.000000 1.629774 0.392807 11 6 0 0.000000 2.664114 -1.595481 12 1 0 0.000000 2.744489 -2.678557 13 6 0 0.000000 3.634261 -0.644735 14 1 0 0.000000 4.716513 -0.723701 15 6 0 -1.411426 -0.814887 0.392807 16 6 0 -2.307190 -1.332057 -1.595481 17 1 0 -2.376797 -1.372244 -2.678557 18 6 0 -3.147362 -1.817130 -0.644735 19 6 0 1.411426 -0.814887 0.392807 20 6 0 2.307190 -1.332057 -1.595481 21 1 0 2.376797 -1.372244 -2.678557 22 6 0 3.147362 -1.817130 -0.644735 23 1 0 4.084620 -2.358256 -0.723701 24 1 0 0.000000 0.000000 -2.754194 25 1 0 2.942670 -1.698951 1.484923 26 1 0 -0.000000 3.397903 1.484923 27 1 0 -2.942670 -1.698951 1.484923 28 1 0 -4.084620 -2.358256 -0.723701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4346152 0.4346152 0.3586883 General basis read from cards: (5D, 7F) There are 493 symmetry adapted cartesian basis functions of A symmetry. There are 454 symmetry adapted basis functions of A symmetry. 454 basis functions, 728 primitive gaussians, 493 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1698.2247249685 Hartrees. NAtoms= 28 NActive= 28 NUniq= 12 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1698.2018305680 Hartrees. One-electron integrals computed using PRISM. NBasis= 454 RedAO= T EigKep= 1.50D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 ExpMin= 3.37D-02 ExpMax= 6.09D+04 ExpMxC= 9.15D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (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. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RwB97XD) = -2019.94257648 A.U. after 20 cycles NFock= 20 Conv=0.64D-08 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -256.29804 -30.18212 -26.05535 -26.02147 -26.02147 Alpha occ. eigenvalues -- -14.49984 -14.49984 -14.49982 -14.46644 -14.46644 Alpha occ. eigenvalues -- -14.46644 -14.41712 -10.33885 -10.33885 -10.33883 Alpha occ. eigenvalues -- -10.33098 -10.33097 -10.33097 -10.32778 -10.32778 Alpha occ. eigenvalues -- -10.32777 -6.86671 -3.52885 -2.34277 -2.26831 Alpha occ. eigenvalues -- -2.26831 -1.12355 -1.11554 -1.11554 -0.99464 Alpha occ. eigenvalues -- -0.97097 -0.97097 -0.85540 -0.84027 -0.84027 Alpha occ. eigenvalues -- -0.76774 -0.74680 -0.71738 -0.71738 -0.71605 Alpha occ. eigenvalues -- -0.68757 -0.68757 -0.64303 -0.62749 -0.62749 Alpha occ. eigenvalues -- -0.59059 -0.54939 -0.54939 -0.53733 -0.53543 Alpha occ. eigenvalues -- -0.53543 -0.52130 -0.52130 -0.52125 -0.51834 Alpha occ. eigenvalues -- -0.48027 -0.48027 -0.42376 -0.41083 -0.40907 Alpha occ. eigenvalues -- -0.40907 -0.38974 -0.38974 -0.38694 -0.37075 Alpha occ. eigenvalues -- -0.35727 -0.35727 -0.33522 -0.33522 -0.30436 Alpha occ. eigenvalues -- -0.24785 -0.24785 Alpha virt. eigenvalues -- 0.04679 0.07547 0.08010 0.08010 0.09237 Alpha virt. eigenvalues -- 0.09237 0.09686 0.09768 0.09768 0.10915 Alpha virt. eigenvalues -- 0.10915 0.11259 0.11349 0.12193 0.12193 Alpha virt. eigenvalues -- 0.12786 0.13356 0.13598 0.13598 0.14774 Alpha virt. eigenvalues -- 0.16148 0.16148 0.18329 0.18329 0.18942 Alpha virt. eigenvalues -- 0.19464 0.19464 0.19829 0.23235 0.23250 Alpha virt. eigenvalues -- 0.23250 0.23291 0.24525 0.24525 0.24687 Alpha virt. eigenvalues -- 0.25064 0.26948 0.26948 0.26968 0.27439 Alpha virt. eigenvalues -- 0.27439 0.28451 0.28451 0.28539 0.29394 Alpha virt. eigenvalues -- 0.29394 0.30201 0.32138 0.32138 0.32315 Alpha virt. eigenvalues -- 0.33196 0.33884 0.33884 0.34510 0.34510 Alpha virt. eigenvalues -- 0.34747 0.36004 0.36004 0.36232 0.38256 Alpha virt. eigenvalues -- 0.38256 0.38701 0.39481 0.40121 0.40121 Alpha virt. eigenvalues -- 0.40278 0.40278 0.40821 0.41141 0.41141 Alpha virt. eigenvalues -- 0.41142 0.41891 0.41891 0.42590 0.43672 Alpha virt. eigenvalues -- 0.43785 0.43785 0.44150 0.44317 0.44583 Alpha virt. eigenvalues -- 0.44583 0.46002 0.46002 0.46397 0.46987 Alpha virt. eigenvalues -- 0.47862 0.47862 0.47916 0.49022 0.49022 Alpha virt. eigenvalues -- 0.50351 0.50402 0.50402 0.51448 0.51644 Alpha virt. eigenvalues -- 0.51644 0.51913 0.52261 0.53584 0.53584 Alpha virt. eigenvalues -- 0.54658 0.54658 0.54875 0.55309 0.55532 Alpha virt. eigenvalues -- 0.55532 0.55757 0.55757 0.57351 0.58462 Alpha virt. eigenvalues -- 0.58462 0.58714 0.58714 0.58846 0.59433 Alpha virt. eigenvalues -- 0.59433 0.60500 0.60500 0.60583 0.62743 Alpha virt. eigenvalues -- 0.62743 0.62972 0.64268 0.64268 0.65535 Alpha virt. eigenvalues -- 0.66909 0.66909 0.67030 0.67988 0.67988 Alpha virt. eigenvalues -- 0.68983 0.69264 0.69787 0.69787 0.70253 Alpha virt. eigenvalues -- 0.70253 0.72561 0.72561 0.72894 0.74416 Alpha virt. eigenvalues -- 0.74691 0.74702 0.74702 0.75604 0.75892 Alpha virt. eigenvalues -- 0.75892 0.77630 0.77810 0.77810 0.80041 Alpha virt. eigenvalues -- 0.81806 0.82869 0.82870 0.82870 0.84554 Alpha virt. eigenvalues -- 0.84554 0.86558 0.86558 0.86596 0.87463 Alpha virt. eigenvalues -- 0.87706 0.87706 0.88371 0.88371 0.89483 Alpha virt. eigenvalues -- 0.90431 0.90431 0.91115 0.91371 0.91371 Alpha virt. eigenvalues -- 0.92447 0.93355 0.93355 0.93927 0.96255 Alpha virt. eigenvalues -- 0.96255 0.98132 0.98132 0.98970 0.99410 Alpha virt. eigenvalues -- 1.01028 1.01263 1.01263 1.05111 1.05188 Alpha virt. eigenvalues -- 1.05619 1.05619 1.08031 1.08031 1.08261 Alpha virt. eigenvalues -- 1.10416 1.10416 1.12646 1.14090 1.14090 Alpha virt. eigenvalues -- 1.14903 1.14903 1.16110 1.18763 1.19241 Alpha virt. eigenvalues -- 1.19241 1.20115 1.21422 1.21422 1.22528 Alpha virt. eigenvalues -- 1.24523 1.24523 1.25261 1.26493 1.29716 Alpha virt. eigenvalues -- 1.29716 1.30728 1.30728 1.31610 1.35373 Alpha virt. eigenvalues -- 1.36724 1.36724 1.37222 1.38200 1.39347 Alpha virt. eigenvalues -- 1.39347 1.41993 1.41993 1.42885 1.44418 Alpha virt. eigenvalues -- 1.44418 1.47668 1.47668 1.49608 1.50542 Alpha virt. eigenvalues -- 1.52775 1.52775 1.56415 1.57006 1.59053 Alpha virt. eigenvalues -- 1.59053 1.62366 1.62366 1.62639 1.62639 Alpha virt. eigenvalues -- 1.63131 1.66081 1.66081 1.66278 1.71236 Alpha virt. eigenvalues -- 1.71236 1.72001 1.74817 1.74817 1.76315 Alpha virt. eigenvalues -- 1.77254 1.77254 1.80274 1.81958 1.81958 Alpha virt. eigenvalues -- 1.82407 1.86224 1.86224 1.87293 1.87973 Alpha virt. eigenvalues -- 1.88548 1.88548 1.91486 1.91486 1.92859 Alpha virt. eigenvalues -- 1.93379 1.93379 1.96403 1.96849 1.96849 Alpha virt. eigenvalues -- 2.00272 2.00420 2.00420 2.01476 2.01942 Alpha virt. eigenvalues -- 2.05343 2.05343 2.06710 2.08386 2.08386 Alpha virt. eigenvalues -- 2.10897 2.10897 2.12981 2.13019 2.16181 Alpha virt. eigenvalues -- 2.16181 2.17636 2.17636 2.18916 2.18916 Alpha virt. eigenvalues -- 2.20544 2.20544 2.20712 2.21611 2.22216 Alpha virt. eigenvalues -- 2.23981 2.24617 2.24617 2.25696 2.25696 Alpha virt. eigenvalues -- 2.27671 2.27671 2.30601 2.30846 2.32408 Alpha virt. eigenvalues -- 2.32408 2.34202 2.34202 2.36880 2.41233 Alpha virt. eigenvalues -- 2.41233 2.41992 2.42032 2.42032 2.43046 Alpha virt. eigenvalues -- 2.44656 2.44656 2.51481 2.54768 2.54768 Alpha virt. eigenvalues -- 2.55926 2.56681 2.58386 2.59068 2.59068 Alpha virt. eigenvalues -- 2.60277 2.60277 2.62056 2.62056 2.64889 Alpha virt. eigenvalues -- 2.65861 2.65861 2.68324 2.71549 2.72762 Alpha virt. eigenvalues -- 2.72762 2.79018 2.79410 2.79410 2.82923 Alpha virt. eigenvalues -- 2.83381 2.85266 2.85266 2.89065 2.89065 Alpha virt. eigenvalues -- 2.89300 2.93547 2.93547 3.00167 3.01845 Alpha virt. eigenvalues -- 3.01845 3.06830 3.08877 3.08877 3.09945 Alpha virt. eigenvalues -- 3.10695 3.10695 3.19718 3.19718 3.20491 Alpha virt. eigenvalues -- 3.27390 3.30816 3.30816 3.36397 3.39688 Alpha virt. eigenvalues -- 3.39688 3.51173 3.51173 3.51824 3.59189 Alpha virt. eigenvalues -- 3.62937 3.62937 3.80056 3.81060 3.81060 Alpha virt. eigenvalues -- 4.30026 4.31984 4.31984 4.35057 4.41052 Alpha virt. eigenvalues -- 4.41052 4.61656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Fe 25.326891 -0.827410 0.261289 -0.087138 0.261289 -0.087138 2 B -0.827410 8.297177 -1.116421 -0.058730 -1.116421 -0.058730 3 N 0.261289 -1.116421 8.014752 0.295542 0.349725 0.008081 4 N -0.087138 -0.058730 0.295542 6.867838 0.008079 -0.001207 5 N 0.261289 -1.116421 0.349725 0.008079 8.014752 0.295542 6 N -0.087138 -0.058730 0.008081 -0.001207 0.295542 6.867838 7 N 0.261289 -1.116421 0.349725 0.008081 0.349725 0.008079 8 N -0.087138 -0.058730 0.008079 -0.001207 0.008081 -0.001207 9 N 0.609113 -0.010441 0.001844 -0.007671 0.001844 -0.007671 10 C 0.185740 0.108052 -0.075353 -0.228026 -0.052533 0.002008 11 C -0.005912 -0.062967 0.113337 0.224852 0.002060 0.000201 12 H 0.001943 -0.048593 0.085647 -0.013829 0.005673 0.000069 13 C 0.005494 0.031211 -0.110203 -0.078546 -0.001081 -0.000179 14 H 0.002202 0.006557 -0.007183 -0.072837 -0.000387 0.000002 15 C 0.185740 0.108052 -0.052555 0.002011 -0.075353 -0.228026 16 C -0.005912 -0.062967 0.002052 0.000201 0.113337 0.224852 17 H 0.001943 -0.048593 0.005672 0.000069 0.085647 -0.013829 18 C 0.005494 0.031211 -0.001082 -0.000179 -0.110203 -0.078546 19 C 0.185740 0.108052 -0.052533 0.002008 -0.052555 0.002011 20 C -0.005912 -0.062967 0.002060 0.000201 0.002052 0.000201 21 H 0.001943 -0.048593 0.005673 0.000069 0.005672 0.000069 22 C 0.005494 0.031211 -0.001081 -0.000179 -0.001082 -0.000179 23 H 0.002202 0.006557 -0.000387 0.000002 -0.000387 0.000002 24 H 0.001108 -0.274922 0.098149 0.002235 0.098149 0.002235 25 H 0.025388 0.008280 0.000599 0.000090 0.000599 0.000090 26 H 0.025388 0.008280 -0.079921 0.133742 0.000599 0.000090 27 H 0.025388 0.008280 0.000599 0.000090 -0.079921 0.133742 28 H 0.002202 0.006557 -0.000387 0.000002 -0.007183 -0.072837 7 8 9 10 11 12 1 Fe 0.261289 -0.087138 0.609113 0.185740 -0.005912 0.001943 2 B -1.116421 -0.058730 -0.010441 0.108052 -0.062967 -0.048593 3 N 0.349725 0.008079 0.001844 -0.075353 0.113337 0.085647 4 N 0.008081 -0.001207 -0.007671 -0.228026 0.224852 -0.013829 5 N 0.349725 0.008081 0.001844 -0.052533 0.002060 0.005673 6 N 0.008079 -0.001207 -0.007671 0.002008 0.000201 0.000069 7 N 8.014752 0.295542 0.001844 -0.052555 0.002052 0.005672 8 N 0.295542 6.867838 -0.007671 0.002011 0.000201 0.000069 9 N 0.001844 -0.007671 6.759427 -0.008598 0.000144 0.000005 10 C -0.052555 0.002011 -0.008598 5.790387 -0.149529 0.022067 11 C 0.002052 0.000201 0.000144 -0.149529 5.481507 0.361719 12 H 0.005672 0.000069 0.000005 0.022067 0.361719 1.114815 13 C -0.001082 -0.000179 -0.000036 0.136022 -0.451995 -0.314817 14 H -0.000387 0.000002 0.000015 0.046134 -0.084313 0.013973 15 C -0.052533 0.002008 -0.008598 -0.082672 0.000392 -0.001411 16 C 0.002060 0.000201 0.000144 0.000381 0.000173 0.000562 17 H 0.005673 0.000069 0.000005 -0.001412 0.000562 0.000046 18 C -0.001081 -0.000179 -0.000036 0.001874 -0.000053 -0.000144 19 C -0.075353 -0.228026 -0.008598 -0.082672 0.000381 -0.001412 20 C 0.113337 0.224852 0.000144 0.000392 0.000173 0.000562 21 H 0.085647 -0.013829 0.000005 -0.001411 0.000562 0.000046 22 C -0.110203 -0.078546 -0.000036 0.001874 -0.000053 -0.000144 23 H -0.007183 -0.072837 0.000015 0.000094 -0.000026 0.000001 24 H 0.098149 0.002235 0.000004 -0.008094 0.037480 0.026552 25 H -0.079921 0.133742 0.003585 -0.004188 -0.000021 -0.000005 26 H 0.000599 0.000090 0.003585 -0.245148 -0.075742 0.009822 27 H 0.000599 0.000090 0.003585 -0.004192 -0.000021 -0.000005 28 H -0.000387 0.000002 0.000015 0.000094 -0.000026 0.000001 13 14 15 16 17 18 1 Fe 0.005494 0.002202 0.185740 -0.005912 0.001943 0.005494 2 B 0.031211 0.006557 0.108052 -0.062967 -0.048593 0.031211 3 N -0.110203 -0.007183 -0.052555 0.002052 0.005672 -0.001082 4 N -0.078546 -0.072837 0.002011 0.000201 0.000069 -0.000179 5 N -0.001081 -0.000387 -0.075353 0.113337 0.085647 -0.110203 6 N -0.000179 0.000002 -0.228026 0.224852 -0.013829 -0.078546 7 N -0.001082 -0.000387 -0.052533 0.002060 0.005673 -0.001081 8 N -0.000179 0.000002 0.002008 0.000201 0.000069 -0.000179 9 N -0.000036 0.000015 -0.008598 0.000144 0.000005 -0.000036 10 C 0.136022 0.046134 -0.082672 0.000381 -0.001412 0.001874 11 C -0.451995 -0.084313 0.000392 0.000173 0.000562 -0.000053 12 H -0.314817 0.013973 -0.001411 0.000562 0.000046 -0.000144 13 C 6.032881 0.412856 0.001874 -0.000053 -0.000144 -0.000025 14 H 0.412856 0.873607 0.000094 -0.000026 0.000001 0.000002 15 C 0.001874 0.000094 5.790387 -0.149529 0.022067 0.136022 16 C -0.000053 -0.000026 -0.149529 5.481507 0.361719 -0.451995 17 H -0.000144 0.000001 0.022067 0.361719 1.114815 -0.314817 18 C -0.000025 0.000002 0.136022 -0.451995 -0.314817 6.032881 19 C 0.001874 0.000094 -0.082672 0.000392 -0.001411 0.001874 20 C -0.000053 -0.000026 0.000381 0.000173 0.000562 -0.000053 21 H -0.000144 0.000001 -0.001412 0.000562 0.000046 -0.000144 22 C -0.000025 0.000002 0.001874 -0.000053 -0.000144 -0.000025 23 H 0.000002 -0.000000 0.000094 -0.000026 0.000001 0.000002 24 H -0.010819 -0.000176 -0.008094 0.037480 0.026552 -0.010819 25 H -0.000029 -0.000001 -0.004192 -0.000021 -0.000005 -0.000029 26 H -0.287136 -0.006371 -0.004188 -0.000021 -0.000005 -0.000029 27 H -0.000029 -0.000001 -0.245148 -0.075742 0.009822 -0.287136 28 H 0.000002 -0.000000 0.046134 -0.084313 0.013973 0.412856 19 20 21 22 23 24 1 Fe 0.185740 -0.005912 0.001943 0.005494 0.002202 0.001108 2 B 0.108052 -0.062967 -0.048593 0.031211 0.006557 -0.274922 3 N -0.052533 0.002060 0.005673 -0.001081 -0.000387 0.098149 4 N 0.002008 0.000201 0.000069 -0.000179 0.000002 0.002235 5 N -0.052555 0.002052 0.005672 -0.001082 -0.000387 0.098149 6 N 0.002011 0.000201 0.000069 -0.000179 0.000002 0.002235 7 N -0.075353 0.113337 0.085647 -0.110203 -0.007183 0.098149 8 N -0.228026 0.224852 -0.013829 -0.078546 -0.072837 0.002235 9 N -0.008598 0.000144 0.000005 -0.000036 0.000015 0.000004 10 C -0.082672 0.000392 -0.001411 0.001874 0.000094 -0.008094 11 C 0.000381 0.000173 0.000562 -0.000053 -0.000026 0.037480 12 H -0.001412 0.000562 0.000046 -0.000144 0.000001 0.026552 13 C 0.001874 -0.000053 -0.000144 -0.000025 0.000002 -0.010819 14 H 0.000094 -0.000026 0.000001 0.000002 -0.000000 -0.000176 15 C -0.082672 0.000381 -0.001412 0.001874 0.000094 -0.008094 16 C 0.000392 0.000173 0.000562 -0.000053 -0.000026 0.037480 17 H -0.001411 0.000562 0.000046 -0.000144 0.000001 0.026552 18 C 0.001874 -0.000053 -0.000144 -0.000025 0.000002 -0.010819 19 C 5.790387 -0.149529 0.022067 0.136022 0.046134 -0.008094 20 C -0.149529 5.481507 0.361719 -0.451995 -0.084313 0.037480 21 H 0.022067 0.361719 1.114815 -0.314817 0.013973 0.026552 22 C 0.136022 -0.451995 -0.314817 6.032881 0.412856 -0.010819 23 H 0.046134 -0.084313 0.013973 0.412856 0.873607 -0.000176 24 H -0.008094 0.037480 0.026552 -0.010819 -0.000176 0.848536 25 H -0.245148 -0.075742 0.009822 -0.287136 -0.006371 -0.000028 26 H -0.004192 -0.000021 -0.000005 -0.000029 -0.000001 -0.000028 27 H -0.004188 -0.000021 -0.000005 -0.000029 -0.000001 -0.000028 28 H 0.000094 -0.000026 0.000001 0.000002 -0.000000 -0.000176 25 26 27 28 1 Fe 0.025388 0.025388 0.025388 0.002202 2 B 0.008280 0.008280 0.008280 0.006557 3 N 0.000599 -0.079921 0.000599 -0.000387 4 N 0.000090 0.133742 0.000090 0.000002 5 N 0.000599 0.000599 -0.079921 -0.007183 6 N 0.000090 0.000090 0.133742 -0.072837 7 N -0.079921 0.000599 0.000599 -0.000387 8 N 0.133742 0.000090 0.000090 0.000002 9 N 0.003585 0.003585 0.003585 0.000015 10 C -0.004188 -0.245148 -0.004192 0.000094 11 C -0.000021 -0.075742 -0.000021 -0.000026 12 H -0.000005 0.009822 -0.000005 0.000001 13 C -0.000029 -0.287136 -0.000029 0.000002 14 H -0.000001 -0.006371 -0.000001 -0.000000 15 C -0.004192 -0.004188 -0.245148 0.046134 16 C -0.000021 -0.000021 -0.075742 -0.084313 17 H -0.000005 -0.000005 0.009822 0.013973 18 C -0.000029 -0.000029 -0.287136 0.412856 19 C -0.245148 -0.004192 -0.004188 0.000094 20 C -0.075742 -0.000021 -0.000021 -0.000026 21 H 0.009822 -0.000005 -0.000005 0.000001 22 C -0.287136 -0.000029 -0.000029 0.000002 23 H -0.006371 -0.000001 -0.000001 -0.000000 24 H -0.000028 -0.000028 -0.000028 -0.000176 25 H 2.105244 -0.000043 -0.000043 -0.000001 26 H -0.000043 2.105244 -0.000043 -0.000001 27 H -0.000043 -0.000043 2.105244 -0.006371 28 H -0.000001 -0.000001 -0.006371 0.873607 Mulliken charges: 1 1 Fe -0.276721 2 B 1.213430 3 N -1.105721 4 N 0.004439 5 N -1.105721 6 N 0.004439 7 N -1.105721 8 N 0.004439 9 N -0.325966 10 C 0.699254 11 C 0.604863 12 H -0.268884 13 C 0.634358 14 H -0.183835 15 C 0.699254 16 C 0.604863 17 H -0.268884 18 C 0.634358 19 C 0.699254 20 C 0.604863 21 H -0.268884 22 C 0.634358 23 H -0.183835 24 H -0.010622 25 H -0.584514 26 H -0.584514 27 H -0.584514 28 H -0.183835 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -0.276721 2 B 1.202807 3 N -1.105721 4 N -0.580075 5 N -1.105721 6 N -0.580075 7 N -1.105721 8 N -0.580075 9 N -0.325966 10 C 0.699254 11 C 0.335980 13 C 0.450523 15 C 0.699254 16 C 0.335980 18 C 0.450523 19 C 0.699254 20 C 0.335980 22 C 0.450523 Electronic spatial extent (au): = 3827.4672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -2.3022 Tot= 2.3022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.0205 YY= -94.0205 ZZ= -115.2496 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0764 YY= 7.0764 ZZ= -14.1527 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 64.9390 ZZZ= -8.7106 XYY= -0.0002 XXY= -64.9390 XXZ= 30.1420 XZZ= -0.0000 YZZ= 0.0000 YYZ= 30.1420 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1688.3609 YYYY= -1688.3609 ZZZZ= -1310.0110 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 18.3961 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -562.7870 XXZZ= -472.1344 YYZZ= -472.1344 XXYZ= -18.3961 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.698201830568D+03 E-N=-8.160508054644D+03 KE= 2.009191336661D+03 ******************************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 Analyzing the SCF density Job title: HAQLET Storage needed: 621182 in NPA, 826644 in NBO (1342173080 available) GSVD: LWork= 118762 too small for GESVD, short by 54083 words or 54083 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Fe 1 S Cor( 1S) 2.00000 -236.10304 2 Fe 1 S Cor( 2S) 1.99998 -48.79493 3 Fe 1 S Cor( 3S) 1.98440 -4.89343 4 Fe 1 S Val( 4S) 0.32550 0.27053 5 Fe 1 S Ryd( 5S) 0.00051 0.36516 6 Fe 1 px Cor( 2p) 1.99999 -25.95851 7 Fe 1 px Cor( 3p) 1.99805 -2.30557 8 Fe 1 px Val( 4p) 0.36632 0.27849 9 Fe 1 px Ryd( 5p) 0.00144 0.40510 10 Fe 1 py Cor( 2p) 1.99999 -25.95851 11 Fe 1 py Cor( 3p) 1.99805 -2.30557 12 Fe 1 py Val( 4p) 0.36632 0.27849 13 Fe 1 py Ryd( 5p) 0.00144 0.40510 14 Fe 1 pz Cor( 2p) 1.99998 -25.99191 15 Fe 1 pz Cor( 3p) 1.97558 -2.34192 16 Fe 1 pz Val( 4p) 0.25535 0.38848 17 Fe 1 pz Ryd( 5p) 0.00160 0.48148 18 Fe 1 dxy Val( 3d) 1.69140 -0.23134 19 Fe 1 dxy Ryd( 4d) 0.00077 1.42773 20 Fe 1 dxz Val( 3d) 1.20189 -0.19417 21 Fe 1 dxz Ryd( 4d) 0.00131 1.49647 22 Fe 1 dyz Val( 3d) 1.20189 -0.19417 23 Fe 1 dyz Ryd( 4d) 0.00131 1.49647 24 Fe 1 dx2y2 Val( 3d) 1.69140 -0.23134 25 Fe 1 dx2y2 Ryd( 4d) 0.00077 1.42773 26 Fe 1 dz2 Val( 3d) 1.23312 -0.25183 27 Fe 1 dz2 Ryd( 4d) 0.00084 1.62277 28 Fe 1 f(0) Ryd( 4f) 0.00044 4.46207 29 Fe 1 f(C1) Ryd( 4f) 0.00033 4.31334 30 Fe 1 f(S1) Ryd( 4f) 0.00033 4.31334 31 Fe 1 f(C2) Ryd( 4f) 0.00004 4.27452 32 Fe 1 f(S2) Ryd( 4f) 0.00004 4.27452 33 Fe 1 f(C3) Ryd( 4f) 0.00001 4.29451 34 Fe 1 f(S3) Ryd( 4f) 0.00003 4.30952 35 B 2 S Cor( 1S) 1.99902 -6.78448 36 B 2 S Val( 2S) 0.58318 0.16101 37 B 2 S Ryd( 4S) 0.00215 0.95608 38 B 2 S Ryd( 3S) 0.00033 0.53316 39 B 2 px Val( 2p) 0.41538 0.15005 40 B 2 px Ryd( 3p) 0.00197 0.74039 41 B 2 py Val( 2p) 0.41538 0.15005 42 B 2 py Ryd( 3p) 0.00197 0.74039 43 B 2 pz Val( 2p) 0.79513 0.17604 44 B 2 pz Ryd( 3p) 0.00407 0.82638 45 B 2 dxy Ryd( 3d) 0.00211 1.12056 46 B 2 dxy Ryd( 4d) 0.00114 1.24776 47 B 2 dxz Ryd( 3d) 0.00222 1.20765 48 B 2 dxz Ryd( 4d) 0.00054 1.23984 49 B 2 dyz Ryd( 3d) 0.00222 1.20765 50 B 2 dyz Ryd( 4d) 0.00054 1.23984 51 B 2 dx2y2 Ryd( 3d) 0.00211 1.12056 52 B 2 dx2y2 Ryd( 4d) 0.00114 1.24776 53 B 2 dz2 Ryd( 3d) 0.00039 1.31581 54 B 2 dz2 Ryd( 4d) 0.00015 1.42765 55 N 3 S Cor( 1S) 1.99928 -14.27899 56 N 3 S Val( 2S) 1.26137 -0.55346 57 N 3 S Ryd( 4S) 0.00082 1.39636 58 N 3 S Ryd( 3S) 0.00037 1.08696 59 N 3 px Val( 2p) 1.51607 -0.27781 60 N 3 px Ryd( 3p) 0.00178 1.20987 61 N 3 py Val( 2p) 1.49131 -0.32479 62 N 3 py Ryd( 3p) 0.00282 1.71230 63 N 3 pz Val( 2p) 1.37921 -0.29412 64 N 3 pz Ryd( 3p) 0.00197 1.53362 65 N 3 dxy Ryd( 3d) 0.00125 1.09126 66 N 3 dxy Ryd( 4d) 0.00048 2.69665 67 N 3 dxz Ryd( 3d) 0.00091 0.92417 68 N 3 dxz Ryd( 4d) 0.00044 2.61137 69 N 3 dyz Ryd( 3d) 0.00086 1.63191 70 N 3 dyz Ryd( 4d) 0.00069 2.88815 71 N 3 dx2y2 Ryd( 3d) 0.00206 1.41938 72 N 3 dx2y2 Ryd( 4d) 0.00021 2.92971 73 N 3 dz2 Ryd( 3d) 0.00176 1.57577 74 N 3 dz2 Ryd( 4d) 0.00055 2.89617 75 N 4 S Cor( 1S) 1.99923 -14.32910 76 N 4 S Val( 2S) 1.24779 -0.56195 77 N 4 S Ryd( 4S) 0.00071 1.37769 78 N 4 S Ryd( 3S) 0.00005 1.18981 79 N 4 px Val( 2p) 1.58717 -0.31443 80 N 4 px Ryd( 3p) 0.00121 1.10877 81 N 4 py Val( 2p) 1.36333 -0.30243 82 N 4 py Ryd( 3p) 0.00220 1.41748 83 N 4 pz Val( 2p) 1.39754 -0.30038 84 N 4 pz Ryd( 3p) 0.00219 1.55452 85 N 4 dxy Ryd( 3d) 0.00045 1.30571 86 N 4 dxy Ryd( 4d) 0.00014 2.02033 87 N 4 dxz Ryd( 3d) 0.00066 1.21004 88 N 4 dxz Ryd( 4d) 0.00009 2.05963 89 N 4 dyz Ryd( 4d) 0.00108 2.32481 90 N 4 dyz Ryd( 3d) 0.00073 1.91279 91 N 4 dx2y2 Ryd( 3d) 0.00217 1.58690 92 N 4 dx2y2 Ryd( 4d) 0.00011 2.23904 93 N 4 dz2 Ryd( 4d) 0.00165 2.24898 94 N 4 dz2 Ryd( 3d) 0.00078 2.04759 95 N 5 S Cor( 1S) 1.99928 -14.27899 96 N 5 S Val( 2S) 1.26137 -0.55346 97 N 5 S Ryd( 4S) 0.00082 1.39636 98 N 5 S Ryd( 3S) 0.00037 1.08696 99 N 5 px Val( 2p) 1.49750 -0.31305 100 N 5 px Ryd( 3p) 0.00256 1.58669 101 N 5 py Val( 2p) 1.50988 -0.28956 102 N 5 py Ryd( 3p) 0.00204 1.33548 103 N 5 pz Val( 2p) 1.37921 -0.29412 104 N 5 pz Ryd( 3p) 0.00197 1.53362 105 N 5 dxy Ryd( 3d) 0.00186 1.33736 106 N 5 dxy Ryd( 4d) 0.00028 2.87145 107 N 5 dxz Ryd( 3d) 0.00087 1.45497 108 N 5 dxz Ryd( 4d) 0.00062 2.81896 109 N 5 dyz Ryd( 3d) 0.00090 1.10111 110 N 5 dyz Ryd( 4d) 0.00050 2.68057 111 N 5 dx2y2 Ryd( 3d) 0.00145 1.17329 112 N 5 dx2y2 Ryd( 4d) 0.00041 2.75491 113 N 5 dz2 Ryd( 3d) 0.00176 1.57577 114 N 5 dz2 Ryd( 4d) 0.00055 2.89617 115 N 6 S Cor( 1S) 1.99923 -14.32910 116 N 6 S Val( 2S) 1.24779 -0.56195 117 N 6 S Ryd( 4S) 0.00071 1.37769 118 N 6 S Ryd( 3S) 0.00005 1.18981 119 N 6 px Val( 2p) 1.41929 -0.30543 120 N 6 px Ryd( 3p) 0.00195 1.34030 121 N 6 py Val( 2p) 1.53121 -0.31143 122 N 6 py Ryd( 3p) 0.00146 1.18595 123 N 6 pz Val( 2p) 1.39754 -0.30038 124 N 6 pz Ryd( 3p) 0.00219 1.55452 125 N 6 dxy Ryd( 3d) 0.00174 1.51660 126 N 6 dxy Ryd( 4d) 0.00012 2.18436 127 N 6 dxz Ryd( 4d) 0.00098 2.04612 128 N 6 dxz Ryd( 3d) 0.00057 1.94950 129 N 6 dyz Ryd( 3d) 0.00076 1.48873 130 N 6 dyz Ryd( 4d) 0.00025 2.02292 131 N 6 dx2y2 Ryd( 3d) 0.00088 1.37600 132 N 6 dx2y2 Ryd( 4d) 0.00013 2.07501 133 N 6 dz2 Ryd( 4d) 0.00165 2.24898 134 N 6 dz2 Ryd( 3d) 0.00078 2.04759 135 N 7 S Cor( 1S) 1.99928 -14.27899 136 N 7 S Val( 2S) 1.26137 -0.55346 137 N 7 S Ryd( 4S) 0.00082 1.39636 138 N 7 S Ryd( 3S) 0.00037 1.08696 139 N 7 px Val( 2p) 1.49750 -0.31305 140 N 7 px Ryd( 3p) 0.00256 1.58670 141 N 7 py Val( 2p) 1.50988 -0.28956 142 N 7 py Ryd( 3p) 0.00204 1.33548 143 N 7 pz Val( 2p) 1.37921 -0.29412 144 N 7 pz Ryd( 3p) 0.00197 1.53362 145 N 7 dxy Ryd( 3d) 0.00186 1.33734 146 N 7 dxy Ryd( 4d) 0.00028 2.87144 147 N 7 dxz Ryd( 3d) 0.00087 1.45498 148 N 7 dxz Ryd( 4d) 0.00062 2.81896 149 N 7 dyz Ryd( 3d) 0.00090 1.10110 150 N 7 dyz Ryd( 4d) 0.00050 2.68057 151 N 7 dx2y2 Ryd( 3d) 0.00145 1.17330 152 N 7 dx2y2 Ryd( 4d) 0.00041 2.75491 153 N 7 dz2 Ryd( 3d) 0.00176 1.57577 154 N 7 dz2 Ryd( 4d) 0.00055 2.89617 155 N 8 S Cor( 1S) 1.99923 -14.32910 156 N 8 S Val( 2S) 1.24779 -0.56195 157 N 8 S Ryd( 4S) 0.00071 1.37769 158 N 8 S Ryd( 3S) 0.00005 1.18981 159 N 8 px Val( 2p) 1.41929 -0.30543 160 N 8 px Ryd( 3p) 0.00195 1.34030 161 N 8 py Val( 2p) 1.53121 -0.31143 162 N 8 py Ryd( 3p) 0.00146 1.18595 163 N 8 pz Val( 2p) 1.39754 -0.30038 164 N 8 pz Ryd( 3p) 0.00219 1.55452 165 N 8 dxy Ryd( 3d) 0.00174 1.51660 166 N 8 dxy Ryd( 4d) 0.00012 2.18437 167 N 8 dxz Ryd( 4d) 0.00098 2.04612 168 N 8 dxz Ryd( 3d) 0.00057 1.94950 169 N 8 dyz Ryd( 3d) 0.00076 1.48873 170 N 8 dyz Ryd( 4d) 0.00025 2.02292 171 N 8 dx2y2 Ryd( 3d) 0.00088 1.37600 172 N 8 dx2y2 Ryd( 4d) 0.00013 2.07501 173 N 8 dz2 Ryd( 4d) 0.00165 2.24898 174 N 8 dz2 Ryd( 3d) 0.00078 2.04759 175 N 9 S Cor( 1S) 1.99985 -14.12595 176 N 9 S Val( 2S) 1.68957 -0.80301 177 N 9 S Ryd( 4S) 0.00040 1.48355 178 N 9 S Ryd( 3S) 0.00004 0.71508 179 N 9 px Val( 2p) 1.20551 -0.15367 180 N 9 px Ryd( 3p) 0.00048 1.08680 181 N 9 py Val( 2p) 1.20551 -0.15367 182 N 9 py Ryd( 3p) 0.00048 1.08680 183 N 9 pz Val( 2p) 0.90130 -0.19095 184 N 9 pz Ryd( 3p) 0.00080 1.12742 185 N 9 dxy Ryd( 4d) 0.00025 2.22829 186 N 9 dxy Ryd( 3d) 0.00026 1.19814 187 N 9 dxz Ryd( 4d) 0.00126 2.55941 188 N 9 dxz Ryd( 3d) 0.00015 1.14685 189 N 9 dyz Ryd( 4d) 0.00126 2.55941 190 N 9 dyz Ryd( 3d) 0.00015 1.14685 191 N 9 dx2y2 Ryd( 4d) 0.00025 2.22829 192 N 9 dx2y2 Ryd( 3d) 0.00026 1.19814 193 N 9 dz2 Ryd( 4d) 0.00204 2.57870 194 N 9 dz2 Ryd( 3d) 0.00014 1.27261 195 C 10 S Cor( 1S) 1.99878 -10.20608 196 C 10 S Val( 2S) 0.98919 -0.18933 197 C 10 S Ryd( 4S) 0.01134 0.95275 198 C 10 S Ryd( 3S) 0.00029 0.88101 199 C 10 px Val( 2p) 0.80162 -0.07828 200 C 10 px Ryd( 3p) 0.00406 0.79383 201 C 10 py Val( 2p) 0.90497 -0.01098 202 C 10 py Ryd( 3p) 0.01014 1.01004 203 C 10 pz Val( 2p) 0.91263 -0.00379 204 C 10 pz Ryd( 3p) 0.01115 0.94400 205 C 10 dxy Ryd( 3d) 0.00199 1.00829 206 C 10 dxy Ryd( 4d) 0.00087 2.16243 207 C 10 dxz Ryd( 3d) 0.00179 0.86499 208 C 10 dxz Ryd( 4d) 0.00130 2.09260 209 C 10 dyz Ryd( 3d) 0.00225 1.24149 210 C 10 dyz Ryd( 4d) 0.00033 2.50954 211 C 10 dx2y2 Ryd( 3d) 0.00068 1.01008 212 C 10 dx2y2 Ryd( 4d) 0.00115 2.39597 213 C 10 dz2 Ryd( 3d) 0.00135 1.05010 214 C 10 dz2 Ryd( 4d) 0.00190 2.49815 215 C 11 S Cor( 1S) 1.99903 -10.19613 216 C 11 S Val( 2S) 0.92513 -0.15827 217 C 11 S Ryd( 4S) 0.00180 0.93861 218 C 11 S Ryd( 3S) 0.00023 0.74142 219 C 11 px Val( 2p) 1.06104 -0.12491 220 C 11 px Ryd( 3p) 0.00234 0.74282 221 C 11 py Val( 2p) 0.86787 -0.00833 222 C 11 py Ryd( 3p) 0.00429 0.82681 223 C 11 pz Val( 2p) 1.16595 -0.06766 224 C 11 pz Ryd( 3p) 0.00421 1.14538 225 C 11 dxy Ryd( 4d) 0.00057 1.67290 226 C 11 dxy Ryd( 3d) 0.00042 1.12508 227 C 11 dxz Ryd( 4d) 0.00025 1.69615 228 C 11 dxz Ryd( 3d) 0.00036 1.05316 229 C 11 dyz Ryd( 4d) 0.00192 2.16206 230 C 11 dyz Ryd( 3d) 0.00023 1.21371 231 C 11 dx2y2 Ryd( 4d) 0.00077 1.78497 232 C 11 dx2y2 Ryd( 3d) 0.00019 1.29112 233 C 11 dz2 Ryd( 4d) 0.00061 2.24966 234 C 11 dz2 Ryd( 3d) 0.00017 1.17247 235 H 12 S Val( 1S) 0.75730 0.08439 236 H 12 S Ryd( 2S) 0.00054 0.69994 237 H 12 px Ryd( 2p) 0.00017 1.09634 238 H 12 px Ryd( 3p) 0.00017 1.43773 239 H 12 py Ryd( 2p) 0.00022 1.29435 240 H 12 py Ryd( 3p) 0.00022 1.65730 241 H 12 pz Ryd( 2p) 0.00116 1.27410 242 H 12 pz Ryd( 3p) 0.00021 2.02763 243 C 13 S Cor( 1S) 1.99908 -10.20286 244 C 13 S Val( 2S) 0.93642 -0.17539 245 C 13 S Ryd( 3S) 0.00143 0.80764 246 C 13 S Ryd( 4S) 0.00007 1.09466 247 C 13 px Val( 2p) 1.10794 -0.13556 248 C 13 px Ryd( 3p) 0.00309 0.72727 249 C 13 py Val( 2p) 1.16483 -0.07056 250 C 13 py Ryd( 3p) 0.00384 1.12390 251 C 13 pz Val( 2p) 0.86050 -0.02084 252 C 13 pz Ryd( 3p) 0.00528 0.76861 253 C 13 dxy Ryd( 4d) 0.00019 1.63727 254 C 13 dxy Ryd( 3d) 0.00020 1.04352 255 C 13 dxz Ryd( 4d) 0.00069 1.49321 256 C 13 dxz Ryd( 3d) 0.00020 1.14501 257 C 13 dyz Ryd( 4d) 0.00220 2.16171 258 C 13 dyz Ryd( 3d) 0.00018 1.17207 259 C 13 dx2y2 Ryd( 4d) 0.00093 1.73545 260 C 13 dx2y2 Ryd( 3d) 0.00031 1.28957 261 C 13 dz2 Ryd( 4d) 0.00045 1.94955 262 C 13 dz2 Ryd( 3d) 0.00023 1.21186 263 H 14 S Val( 1S) 0.75854 0.07147 264 H 14 S Ryd( 2S) 0.00031 0.63489 265 H 14 px Ryd( 2p) 0.00029 1.15710 266 H 14 px Ryd( 3p) 0.00013 1.32139 267 H 14 py Ryd( 2p) 0.00146 1.37070 268 H 14 py Ryd( 3p) 0.00019 1.84145 269 H 14 pz Ryd( 2p) 0.00018 1.30552 270 H 14 pz Ryd( 3p) 0.00032 1.52685 271 C 15 S Cor( 1S) 1.99878 -10.20608 272 C 15 S Val( 2S) 0.98919 -0.18933 273 C 15 S Ryd( 4S) 0.01134 0.95275 274 C 15 S Ryd( 3S) 0.00029 0.88101 275 C 15 px Val( 2p) 0.87914 -0.02781 276 C 15 px Ryd( 3p) 0.00862 0.95599 277 C 15 py Val( 2p) 0.82746 -0.06146 278 C 15 py Ryd( 3p) 0.00558 0.84789 279 C 15 pz Val( 2p) 0.91263 -0.00379 280 C 15 pz Ryd( 3p) 0.01115 0.94400 281 C 15 dxy Ryd( 3d) 0.00101 1.00964 282 C 15 dxy Ryd( 4d) 0.00108 2.33758 283 C 15 dxz Ryd( 3d) 0.00214 1.14736 284 C 15 dxz Ryd( 4d) 0.00057 2.40530 285 C 15 dyz Ryd( 3d) 0.00191 0.95911 286 C 15 dyz Ryd( 4d) 0.00105 2.19683 287 C 15 dx2y2 Ryd( 3d) 0.00166 1.00873 288 C 15 dx2y2 Ryd( 4d) 0.00094 2.22082 289 C 15 dz2 Ryd( 3d) 0.00135 1.05010 290 C 15 dz2 Ryd( 4d) 0.00190 2.49815 291 C 16 S Cor( 1S) 1.99903 -10.19613 292 C 16 S Val( 2S) 0.92513 -0.15827 293 C 16 S Ryd( 4S) 0.00180 0.93861 294 C 16 S Ryd( 3S) 0.00023 0.74142 295 C 16 px Val( 2p) 0.91616 -0.03747 296 C 16 px Ryd( 3p) 0.00380 0.80581 297 C 16 py Val( 2p) 1.01275 -0.09577 298 C 16 py Ryd( 3p) 0.00283 0.76382 299 C 16 pz Val( 2p) 1.16595 -0.06766 300 C 16 pz Ryd( 3p) 0.00421 1.14538 301 C 16 dxy Ryd( 4d) 0.00072 1.75695 302 C 16 dxy Ryd( 3d) 0.00025 1.24961 303 C 16 dxz Ryd( 4d) 0.00150 2.04558 304 C 16 dxz Ryd( 3d) 0.00026 1.17358 305 C 16 dyz Ryd( 4d) 0.00066 1.81263 306 C 16 dyz Ryd( 3d) 0.00032 1.09330 307 C 16 dx2y2 Ryd( 4d) 0.00062 1.70092 308 C 16 dx2y2 Ryd( 3d) 0.00036 1.16659 309 C 16 dz2 Ryd( 4d) 0.00061 2.24966 310 C 16 dz2 Ryd( 3d) 0.00017 1.17247 311 H 17 S Val( 1S) 0.75730 0.08439 312 H 17 S Ryd( 2S) 0.00054 0.69994 313 H 17 px Ryd( 2p) 0.00020 1.24485 314 H 17 px Ryd( 3p) 0.00021 1.60241 315 H 17 py Ryd( 2p) 0.00018 1.14584 316 H 17 py Ryd( 3p) 0.00018 1.49262 317 H 17 pz Ryd( 2p) 0.00116 1.27410 318 H 17 pz Ryd( 3p) 0.00021 2.02763 319 C 18 S Cor( 1S) 1.99908 -10.20286 320 C 18 S Val( 2S) 0.93642 -0.17539 321 C 18 S Ryd( 3S) 0.00143 0.80764 322 C 18 S Ryd( 4S) 0.00007 1.09466 323 C 18 px Val( 2p) 1.15060 -0.08680 324 C 18 px Ryd( 3p) 0.00365 1.02474 325 C 18 py Val( 2p) 1.12216 -0.11931 326 C 18 py Ryd( 3p) 0.00328 0.82643 327 C 18 pz Val( 2p) 0.86050 -0.02084 328 C 18 pz Ryd( 3p) 0.00528 0.76861 329 C 18 dxy Ryd( 4d) 0.00074 1.71091 330 C 18 dxy Ryd( 3d) 0.00029 1.22806 331 C 18 dxz Ryd( 4d) 0.00182 1.99458 332 C 18 dxz Ryd( 3d) 0.00018 1.16530 333 C 18 dyz Ryd( 4d) 0.00107 1.66034 334 C 18 dyz Ryd( 3d) 0.00020 1.15177 335 C 18 dx2y2 Ryd( 4d) 0.00037 1.66182 336 C 18 dx2y2 Ryd( 3d) 0.00023 1.10503 337 C 18 dz2 Ryd( 4d) 0.00045 1.94955 338 C 18 dz2 Ryd( 3d) 0.00023 1.21186 339 C 19 S Cor( 1S) 1.99878 -10.20608 340 C 19 S Val( 2S) 0.98919 -0.18933 341 C 19 S Ryd( 4S) 0.01134 0.95275 342 C 19 S Ryd( 3S) 0.00029 0.88101 343 C 19 px Val( 2p) 0.87913 -0.02781 344 C 19 px Ryd( 3p) 0.00862 0.95599 345 C 19 py Val( 2p) 0.82746 -0.06146 346 C 19 py Ryd( 3p) 0.00558 0.84788 347 C 19 pz Val( 2p) 0.91263 -0.00379 348 C 19 pz Ryd( 3p) 0.01115 0.94400 349 C 19 dxy Ryd( 3d) 0.00101 1.00963 350 C 19 dxy Ryd( 4d) 0.00108 2.33759 351 C 19 dxz Ryd( 3d) 0.00214 1.14736 352 C 19 dxz Ryd( 4d) 0.00057 2.40530 353 C 19 dyz Ryd( 3d) 0.00191 0.95912 354 C 19 dyz Ryd( 4d) 0.00105 2.19683 355 C 19 dx2y2 Ryd( 3d) 0.00166 1.00874 356 C 19 dx2y2 Ryd( 4d) 0.00094 2.22081 357 C 19 dz2 Ryd( 3d) 0.00135 1.05010 358 C 19 dz2 Ryd( 4d) 0.00190 2.49815 359 C 20 S Cor( 1S) 1.99903 -10.19613 360 C 20 S Val( 2S) 0.92513 -0.15827 361 C 20 S Ryd( 4S) 0.00180 0.93861 362 C 20 S Ryd( 3S) 0.00023 0.74142 363 C 20 px Val( 2p) 0.91616 -0.03747 364 C 20 px Ryd( 3p) 0.00380 0.80581 365 C 20 py Val( 2p) 1.01275 -0.09576 366 C 20 py Ryd( 3p) 0.00283 0.76382 367 C 20 pz Val( 2p) 1.16595 -0.06766 368 C 20 pz Ryd( 3p) 0.00421 1.14538 369 C 20 dxy Ryd( 4d) 0.00072 1.75695 370 C 20 dxy Ryd( 3d) 0.00025 1.24961 371 C 20 dxz Ryd( 4d) 0.00150 2.04558 372 C 20 dxz Ryd( 3d) 0.00026 1.17357 373 C 20 dyz Ryd( 4d) 0.00066 1.81263 374 C 20 dyz Ryd( 3d) 0.00032 1.09330 375 C 20 dx2y2 Ryd( 4d) 0.00062 1.70092 376 C 20 dx2y2 Ryd( 3d) 0.00036 1.16659 377 C 20 dz2 Ryd( 4d) 0.00061 2.24966 378 C 20 dz2 Ryd( 3d) 0.00017 1.17247 379 H 21 S Val( 1S) 0.75730 0.08439 380 H 21 S Ryd( 2S) 0.00054 0.69994 381 H 21 px Ryd( 2p) 0.00020 1.24485 382 H 21 px Ryd( 3p) 0.00021 1.60241 383 H 21 py Ryd( 2p) 0.00018 1.14584 384 H 21 py Ryd( 3p) 0.00018 1.49262 385 H 21 pz Ryd( 2p) 0.00116 1.27410 386 H 21 pz Ryd( 3p) 0.00021 2.02763 387 C 22 S Cor( 1S) 1.99908 -10.20286 388 C 22 S Val( 2S) 0.93642 -0.17539 389 C 22 S Ryd( 3S) 0.00143 0.80764 390 C 22 S Ryd( 4S) 0.00007 1.09466 391 C 22 px Val( 2p) 1.15060 -0.08681 392 C 22 px Ryd( 3p) 0.00365 1.02474 393 C 22 py Val( 2p) 1.12216 -0.11931 394 C 22 py Ryd( 3p) 0.00328 0.82643 395 C 22 pz Val( 2p) 0.86050 -0.02084 396 C 22 pz Ryd( 3p) 0.00528 0.76861 397 C 22 dxy Ryd( 4d) 0.00074 1.71091 398 C 22 dxy Ryd( 3d) 0.00029 1.22806 399 C 22 dxz Ryd( 4d) 0.00182 1.99458 400 C 22 dxz Ryd( 3d) 0.00018 1.16530 401 C 22 dyz Ryd( 4d) 0.00107 1.66034 402 C 22 dyz Ryd( 3d) 0.00020 1.15177 403 C 22 dx2y2 Ryd( 4d) 0.00037 1.66181 404 C 22 dx2y2 Ryd( 3d) 0.00023 1.10503 405 C 22 dz2 Ryd( 4d) 0.00045 1.94955 406 C 22 dz2 Ryd( 3d) 0.00023 1.21186 407 H 23 S Val( 1S) 0.75854 0.07147 408 H 23 S Ryd( 2S) 0.00031 0.63489 409 H 23 px Ryd( 2p) 0.00117 1.31730 410 H 23 px Ryd( 3p) 0.00017 1.71144 411 H 23 py Ryd( 2p) 0.00058 1.21050 412 H 23 py Ryd( 3p) 0.00015 1.45140 413 H 23 pz Ryd( 2p) 0.00018 1.30552 414 H 23 pz Ryd( 3p) 0.00032 1.52685 415 H 24 S Val( 1S) 1.05794 0.02910 416 H 24 S Ryd( 2S) 0.00123 0.80393 417 H 24 px Ryd( 2p) 0.00053 1.12882 418 H 24 px Ryd( 3p) 0.00004 1.66581 419 H 24 py Ryd( 2p) 0.00053 1.12882 420 H 24 py Ryd( 3p) 0.00004 1.66581 421 H 24 pz Ryd( 2p) 0.00136 1.36244 422 H 24 pz Ryd( 3p) 0.00029 2.06761 423 H 25 S Val( 1S) 0.54970 0.11391 424 H 25 S Ryd( 2S) 0.00055 1.07985 425 H 25 px Ryd( 3p) 0.00049 1.54788 426 H 25 px Ryd( 2p) 0.00051 1.19032 427 H 25 py Ryd( 3p) 0.00061 1.39294 428 H 25 py Ryd( 2p) 0.00020 1.19370 429 H 25 pz Ryd( 3p) 0.00169 1.68779 430 H 25 pz Ryd( 2p) 0.00031 1.30279 431 H 26 S Val( 1S) 0.54970 0.11391 432 H 26 S Ryd( 2S) 0.00055 1.07985 433 H 26 px Ryd( 3p) 0.00067 1.31547 434 H 26 px Ryd( 2p) 0.00004 1.19538 435 H 26 py Ryd( 3p) 0.00043 1.62534 436 H 26 py Ryd( 2p) 0.00067 1.18863 437 H 26 pz Ryd( 3p) 0.00169 1.68779 438 H 26 pz Ryd( 2p) 0.00031 1.30279 439 H 27 S Val( 1S) 0.54970 0.11391 440 H 27 S Ryd( 2S) 0.00055 1.07985 441 H 27 px Ryd( 3p) 0.00049 1.54787 442 H 27 px Ryd( 2p) 0.00051 1.19032 443 H 27 py Ryd( 3p) 0.00061 1.39294 444 H 27 py Ryd( 2p) 0.00020 1.19370 445 H 27 pz Ryd( 3p) 0.00169 1.68779 446 H 27 pz Ryd( 2p) 0.00031 1.30279 447 H 28 S Val( 1S) 0.75854 0.07147 448 H 28 S Ryd( 2S) 0.00031 0.63489 449 H 28 px Ryd( 2p) 0.00117 1.31730 450 H 28 px Ryd( 3p) 0.00017 1.71144 451 H 28 py Ryd( 2p) 0.00058 1.21050 452 H 28 py Ryd( 3p) 0.00015 1.45140 453 H 28 pz Ryd( 2p) 0.00018 1.30552 454 H 28 pz Ryd( 3p) 0.00032 1.52685 WARNING: 4 low occupancy (<1.9990e) core orbitals found on Fe 1 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 15 1 low occupancy (<1.9990e) core orbital found on C 19 WARNING: Population inversion found on atom B 2 Population inversion found on atom N 3 Population inversion found on atom N 4 Population inversion found on atom N 5 Population inversion found on atom N 6 Population inversion found on atom N 7 Population inversion found on atom N 8 Population inversion found on atom N 9 Population inversion found on atom C 10 Population inversion found on atom C 11 Population inversion found on atom H 12 Population inversion found on atom C 13 Population inversion found on atom H 14 Population inversion found on atom C 15 Population inversion found on atom C 16 Population inversion found on atom H 17 Population inversion found on atom C 18 Population inversion found on atom C 19 Population inversion found on atom C 20 Population inversion found on atom H 21 Population inversion found on atom C 22 Population inversion found on atom H 23 Population inversion found on atom H 25 Population inversion found on atom H 26 Population inversion found on atom H 27 Population inversion found on atom H 28 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Fe 1 -0.30043 17.95601 8.33320 0.01122 26.30043 B 2 0.76887 1.99902 2.20907 0.02304 4.23113 N 3 -0.66420 1.99928 5.64796 0.01696 7.66420 N 4 -0.60929 1.99923 5.59583 0.01422 7.60929 N 5 -0.66420 1.99928 5.64796 0.01696 7.66420 N 6 -0.60929 1.99923 5.59583 0.01422 7.60929 N 7 -0.66420 1.99928 5.64796 0.01696 7.66420 N 8 -0.60929 1.99923 5.59583 0.01422 7.60929 N 9 -0.00996 1.99985 5.00189 0.00822 7.00996 C 10 0.34223 1.99878 3.60841 0.05058 5.65777 C 11 -0.03738 1.99903 4.01999 0.01836 6.03738 H 12 0.24000 0.00000 0.75730 0.00270 0.76000 C 13 -0.08806 1.99908 4.06969 0.01929 6.08806 H 14 0.23859 0.00000 0.75854 0.00287 0.76141 C 15 0.34223 1.99878 3.60841 0.05058 5.65777 C 16 -0.03738 1.99903 4.01999 0.01836 6.03738 H 17 0.24000 0.00000 0.75730 0.00270 0.76000 C 18 -0.08806 1.99908 4.06969 0.01929 6.08806 C 19 0.34223 1.99878 3.60841 0.05058 5.65777 C 20 -0.03738 1.99903 4.01999 0.01836 6.03738 H 21 0.24000 0.00000 0.75730 0.00270 0.76000 C 22 -0.08806 1.99908 4.06969 0.01929 6.08806 H 23 0.23859 0.00000 0.75854 0.00287 0.76141 H 24 -0.06197 0.00000 1.05794 0.00403 1.06197 H 25 0.44593 0.00000 0.54970 0.00437 0.55407 H 26 0.44593 0.00000 0.54970 0.00437 0.55407 H 27 0.44593 0.00000 0.54970 0.00437 0.55407 H 28 0.23859 0.00000 0.75854 0.00287 0.76141 ======================================================================= * Total * 0.00000 51.94109 91.62435 0.43456 144.00000 Natural Population -------------------------------------------------------- Core 51.94109 ( 99.8867% of 52) Valence 91.62435 ( 99.5917% of 92) Natural Minimal Basis 143.56544 ( 99.6982% of 144) Natural Rydberg Basis 0.43456 ( 0.3018% of 144) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Fe 1 [core]4S( 0.33)3d( 7.02)4p( 0.99)4d( 0.01) B 2 [core]2S( 0.58)2p( 1.63)3p( 0.01)3d( 0.01) N 3 [core]2S( 1.26)2p( 4.39)3p( 0.01)3d( 0.01) N 4 [core]2S( 1.25)2p( 4.35)3p( 0.01) N 5 [core]2S( 1.26)2p( 4.39)3p( 0.01)3d( 0.01) N 6 [core]2S( 1.25)2p( 4.35)3p( 0.01) N 7 [core]2S( 1.26)2p( 4.39)3p( 0.01)3d( 0.01) N 8 [core]2S( 1.25)2p( 4.35)3p( 0.01) N 9 [core]2S( 1.69)2p( 3.31)4d( 0.01) C 10 [core]2S( 0.99)2p( 2.62)3p( 0.03)4S( 0.01)3d( 0.01)4d( 0.01) C 11 [core]2S( 0.93)2p( 3.09)3p( 0.01) H 12 1S( 0.76) C 13 [core]2S( 0.94)2p( 3.13)3p( 0.01) H 14 1S( 0.76) C 15 [core]2S( 0.99)2p( 2.62)3p( 0.03)4S( 0.01)3d( 0.01)4d( 0.01) C 16 [core]2S( 0.93)2p( 3.09)3p( 0.01) H 17 1S( 0.76) C 18 [core]2S( 0.94)2p( 3.13)3p( 0.01) C 19 [core]2S( 0.99)2p( 2.62)3p( 0.03)4S( 0.01)3d( 0.01)4d( 0.01) C 20 [core]2S( 0.93)2p( 3.09)3p( 0.01) H 21 1S( 0.76) C 22 [core]2S( 0.94)2p( 3.13)3p( 0.01) H 23 1S( 0.76) H 24 1S( 1.06) H 25 1S( 0.55) H 26 1S( 0.55) H 27 1S( 0.55) H 28 1S( 0.76) 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) 1.90 139.48978 4.51022 26 41 0 5 7 11 0.26 2(2) 1.90 139.48978 4.51022 26 41 0 5 7 11 0.26 3(1) 1.80 140.52344 3.47656 26 41 0 5 3 6 0.26 4(2) 1.80 139.97840 4.02160 26 41 0 5 3 6 0.68 5(3) 1.80 140.49485 3.50515 26 41 0 5 3 6 0.26 6(4) 1.80 140.52344 3.47656 26 41 0 5 3 6 0.26 7(1) 1.70 140.33455 3.66545 26 40 0 6 3 7 0.26 8(2) 1.70 139.78951 4.21049 26 40 0 6 3 7 0.68 9(3) 1.70 140.30595 3.69405 26 40 0 6 3 7 0.26 10(4) 1.70 140.33455 3.66545 26 40 0 6 3 7 0.26 11(1) 1.60 139.16544 4.83456 26 37 0 9 3 10 0.64 12(2) 1.60 139.16544 4.83456 26 37 0 9 3 10 0.64 13(1) 1.50 137.04748 6.95252 26 34 0 12 2 15 0.79 14(2) 1.50 138.13010 5.86990 26 34 0 12 0 10 0.64 15(3) 1.50 138.13010 5.86990 26 34 0 12 0 10 0.64 16(1) 1.80 140.52344 3.47656 26 41 0 5 3 6 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 4 low occupancy (<1.9990e) core orbitals found on Fe 1 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 15 1 low occupancy (<1.9990e) core orbital found on C 19 -------------------------------------------------------- Core 51.94114 ( 99.887% of 52) Valence Lewis 88.58230 ( 96.285% of 92) ================== ============================ Total Lewis 140.52344 ( 97.586% of 144) ----------------------------------------------------- Valence non-Lewis 3.23964 ( 2.250% of 144) Rydberg non-Lewis 0.23693 ( 0.165% of 144) ================== ============================ Total non-Lewis 3.47656 ( 2.414% of 144) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97998) BD ( 1)Fe 1 - N 9 ( 14.05%) 0.3748*Fe 1 s( 28.78%)p 2.33( 67.01%)d 0.15( 4.21%) f 0.00( 0.01%) 0.0000 0.0000 -0.0006 0.5358 -0.0258 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0003 0.8172 -0.0482 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2002 0.0447 0.0081 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0010 ( 85.95%) 0.9271* N 9 s( 99.80%)p 0.00( 0.17%)d 0.00( 0.02%) -0.0001 0.9990 0.0014 -0.0004 -0.0000 -0.0000 0.0000 -0.0000 0.0412 0.0028 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0147 0.0057 2. (1.90458) BD ( 2)Fe 1 - N 9 ( 55.64%) 0.7459*Fe 1 s( 1.16%)p 7.86( 9.14%)d77.12( 89.67%) f 0.03( 0.03%) -0.0000 -0.0000 -0.0006 0.1078 -0.0004 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0014 -0.3023 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9469 -0.0106 0.0169 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0020 ( 44.36%) 0.6660* N 9 s( 0.19%)p99.99( 99.58%)d 1.21( 0.23%) 0.0000 0.0404 0.0156 -0.0039 -0.0000 -0.0000 0.0000 -0.0000 -0.9976 0.0236 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0478 -0.0025 3. (1.89077) BD ( 3)Fe 1 - N 9 ( 37.39%) 0.6114*Fe 1 s( 0.00%)p 1.00( 44.58%)d 1.24( 55.37%) f 0.00( 0.05%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0003 0.6668 0.0347 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.2598 0.0086 0.6968 0.0251 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0212 0.0000 -0.0000 0.0027 0.0000 0.0000 ( 62.61%) 0.7913* N 9 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) -0.0000 0.0000 0.0000 -0.0000 0.9994 0.0029 0.0000 0.0000 -0.0000 0.0000 0.0053 0.0070 -0.0313 0.0081 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 4. (1.89077) BD ( 4)Fe 1 - N 9 ( 37.39%) 0.6114*Fe 1 s( 0.00%)p 1.00( 44.58%)d 1.24( 55.37%) f 0.00( 0.05%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0003 0.6668 0.0347 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6968 0.0251 0.2598 0.0086 -0.0000 0.0000 0.0000 -0.0000 0.0212 0.0027 0.0000 0.0000 -0.0000 ( 62.61%) 0.7913* N 9 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9994 0.0029 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0313 0.0081 0.0053 0.0070 0.0000 -0.0000 5. (1.90055) BD ( 1)Fe 1 - C 10 ( 26.85%) 0.5181*Fe 1 s( 23.34%)p 1.89( 44.05%)d 1.40( 32.59%) f 0.00( 0.01%) -0.0000 -0.0000 0.0005 0.4831 0.0085 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0006 0.6013 -0.0033 0.0000 0.0016 -0.2802 0.0214 -0.0000 0.0000 0.0000 0.0000 -0.4623 -0.0146 -0.3018 -0.0058 -0.1445 0.0056 0.0047 0.0000 0.0047 0.0058 -0.0000 -0.0000 -0.0049 ( 73.15%) 0.8553* C 10 s( 43.65%)p 1.29( 56.33%)d 0.00( 0.02%) -0.0004 0.6589 0.0479 -0.0004 0.0000 0.0000 -0.5550 0.0554 0.5011 -0.0329 0.0000 0.0000 0.0000 0.0000 -0.0039 0.0012 0.0018 0.0038 -0.0120 -0.0058 6. (1.90055) BD ( 1)Fe 1 - C 15 ( 26.85%) 0.5181*Fe 1 s( 23.34%)p 1.89( 44.05%)d 1.40( 32.59%) f 0.00( 0.01%) -0.0000 -0.0000 0.0005 0.4831 0.0085 -0.0000 -0.0005 -0.5207 0.0028 -0.0000 -0.0003 -0.3006 0.0016 0.0000 0.0016 -0.2802 0.0214 0.2614 0.0050 0.4003 0.0127 0.2311 0.0073 0.1509 0.0029 -0.1445 0.0056 0.0047 -0.0040 -0.0023 -0.0029 -0.0051 -0.0000 -0.0049 ( 73.15%) 0.8553* C 15 s( 43.65%)p 1.29( 56.33%)d 0.00( 0.02%) -0.0004 0.6589 0.0479 -0.0004 0.4807 -0.0480 0.2775 -0.0277 0.5011 -0.0329 -0.0016 -0.0033 0.0034 -0.0010 0.0020 -0.0006 -0.0009 -0.0019 -0.0120 -0.0058 7. (1.90055) BD ( 1)Fe 1 - C 19 ( 26.85%) 0.5181*Fe 1 s( 23.34%)p 1.89( 44.05%)d 1.40( 32.59%) f 0.00( 0.01%) -0.0000 -0.0000 0.0005 0.4831 0.0085 0.0000 0.0005 0.5207 -0.0028 -0.0000 -0.0003 -0.3006 0.0016 0.0000 0.0016 -0.2802 0.0214 -0.2614 -0.0050 -0.4003 -0.0127 0.2311 0.0073 0.1509 0.0029 -0.1445 0.0056 0.0047 0.0040 -0.0023 -0.0029 0.0051 -0.0000 -0.0049 ( 73.15%) 0.8553* C 19 s( 43.65%)p 1.29( 56.33%)d 0.00( 0.02%) -0.0004 0.6589 0.0479 -0.0004 -0.4807 0.0480 0.2775 -0.0277 0.5011 -0.0329 0.0016 0.0033 -0.0034 0.0010 0.0019 -0.0006 -0.0009 -0.0019 -0.0120 -0.0058 8. (1.96424) BD ( 1) B 2 - N 3 ( 20.26%) 0.4501* B 2 s( 22.55%)p 3.41( 76.91%)d 0.02( 0.54%) -0.0004 -0.4746 -0.0171 0.0049 -0.0000 0.0000 -0.8131 0.0176 -0.3279 -0.0130 -0.0000 0.0000 -0.0000 0.0000 -0.0490 -0.0092 0.0464 0.0258 0.0099 0.0042 ( 79.74%) 0.8930* N 3 s( 37.57%)p 1.66( 62.38%)d 0.00( 0.05%) 0.0000 -0.6129 -0.0070 -0.0065 -0.0000 0.0000 0.7156 0.0331 0.3325 0.0023 0.0000 -0.0000 0.0000 -0.0000 0.0115 -0.0073 0.0129 0.0056 0.0096 -0.0009 9. (1.96424) BD ( 1) B 2 - N 5 ( 20.26%) 0.4501* B 2 s( 22.55%)p 3.41( 76.91%)d 0.02( 0.54%) 0.0004 0.4746 0.0171 -0.0049 -0.7041 0.0153 -0.4065 0.0088 0.3279 0.0130 0.0402 0.0223 -0.0425 -0.0080 -0.0245 -0.0046 0.0232 0.0129 -0.0099 -0.0042 ( 79.74%) 0.8930* N 5 s( 37.57%)p 1.66( 62.38%)d 0.00( 0.05%) -0.0000 0.6129 0.0070 0.0065 0.6197 0.0286 0.3578 0.0165 -0.3325 -0.0023 0.0112 0.0048 0.0099 -0.0063 0.0057 -0.0037 0.0064 0.0028 -0.0096 0.0009 10. (1.96424) BD ( 1) B 2 - N 7 ( 20.26%) 0.4501* B 2 s( 22.55%)p 3.41( 76.91%)d 0.02( 0.54%) -0.0004 -0.4746 -0.0171 0.0049 -0.7041 0.0153 0.4065 -0.0088 -0.3279 -0.0130 0.0402 0.0223 -0.0425 -0.0080 0.0245 0.0046 -0.0232 -0.0129 0.0099 0.0042 ( 79.74%) 0.8930* N 7 s( 37.57%)p 1.66( 62.38%)d 0.00( 0.05%) 0.0000 -0.6129 -0.0070 -0.0065 0.6198 0.0286 -0.3578 -0.0165 0.3325 0.0023 0.0112 0.0048 0.0099 -0.0063 -0.0057 0.0037 -0.0064 -0.0028 0.0096 -0.0009 11. (1.97824) BD ( 1) B 2 - H 24 ( 46.60%) 0.6827* B 2 s( 32.46%)p 2.08( 67.53%)d 0.00( 0.01%) 0.0005 0.5692 -0.0234 0.0055 -0.0000 0.0000 -0.0000 0.0000 -0.8217 -0.0128 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0074 0.0030 ( 53.40%) 0.7307* H 24 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0008 0.0000 0.0000 -0.0000 -0.0000 0.0317 0.0125 12. (1.97217) BD ( 1) N 3 - C 10 ( 65.08%) 0.8067* N 3 s( 30.89%)p 2.23( 68.96%)d 0.00( 0.15%) 0.0000 0.5557 -0.0020 -0.0059 -0.0000 0.0000 0.0917 0.0138 0.8251 -0.0121 0.0000 -0.0000 0.0000 0.0000 0.0103 0.0062 -0.0201 0.0021 0.0277 0.0149 ( 34.92%) 0.5910* C 10 s( 26.91%)p 2.71( 72.87%)d 0.01( 0.22%) -0.0008 0.5162 -0.0511 -0.0043 0.0000 0.0000 -0.1484 -0.0236 -0.8386 -0.0542 -0.0000 0.0000 0.0000 -0.0000 -0.0032 -0.0015 -0.0118 -0.0059 0.0038 0.0445 13. (1.86227) BD ( 2) N 3 - C 10 ( 75.46%) 0.8687* N 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 0.0000 0.0000 0.9996 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0114 0.0081 0.0188 0.0095 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 ( 24.54%) 0.4954* C 10 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 -0.0000 -0.0000 0.9978 0.0378 0.0000 -0.0000 0.0000 -0.0000 -0.0014 0.0044 0.0342 -0.0424 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 14. (1.97750) BD ( 1) N 3 - C 11 ( 63.77%) 0.7985* N 3 s( 31.42%)p 2.18( 68.50%)d 0.00( 0.07%) 0.0001 0.5605 -0.0079 -0.0035 -0.0000 0.0000 0.6912 0.0029 -0.4544 0.0267 0.0000 -0.0000 0.0000 -0.0000 0.0014 -0.0106 -0.0231 -0.0078 -0.0028 -0.0033 ( 36.23%) 0.6019* C 11 s( 27.00%)p 2.70( 72.80%)d 0.01( 0.20%) -0.0002 0.5195 -0.0033 0.0106 -0.0000 0.0000 -0.7839 -0.0409 0.3343 -0.0104 -0.0000 -0.0000 0.0000 0.0000 -0.0353 0.0094 -0.0239 -0.0062 -0.0043 0.0066 15. (1.98176) BD ( 1) N 4 - C 10 ( 64.94%) 0.8059* N 4 s( 37.25%)p 1.68( 62.58%)d 0.00( 0.17%) -0.0000 -0.6103 0.0007 0.0019 0.0000 -0.0000 0.7901 -0.0040 0.0267 0.0282 -0.0000 -0.0000 0.0000 -0.0000 -0.0173 -0.0021 0.0363 0.0051 0.0096 0.0018 ( 35.06%) 0.5921* C 10 s( 30.13%)p 2.31( 69.68%)d 0.01( 0.18%) 0.0008 -0.5425 0.0840 -0.0033 0.0000 0.0000 -0.8098 -0.0445 -0.1903 -0.0536 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0001 0.0087 0.0373 -0.0023 0.0193 16. (1.98079) BD ( 1) N 4 - C 13 ( 63.57%) 0.7973* N 4 s( 34.61%)p 1.89( 65.26%)d 0.00( 0.13%) 0.0002 0.5883 0.0028 -0.0008 -0.0000 0.0000 0.4765 -0.0273 -0.6516 -0.0150 -0.0000 0.0000 0.0000 0.0000 -0.0164 -0.0044 -0.0071 -0.0013 0.0305 0.0014 ( 36.43%) 0.6036* C 13 s( 26.18%)p 2.81( 73.60%)d 0.01( 0.22%) -0.0002 0.5115 -0.0131 0.0021 -0.0000 0.0000 -0.3304 0.0190 0.7898 0.0514 0.0000 -0.0000 -0.0000 -0.0000 -0.0384 0.0077 -0.0086 -0.0119 0.0216 0.0029 17. (1.98836) BD ( 1) N 4 - H 26 ( 72.88%) 0.8537* N 4 s( 27.94%)p 2.58( 71.96%)d 0.00( 0.10%) 0.0002 0.5286 -0.0012 0.0027 -0.0000 -0.0000 0.3827 -0.0042 0.7571 -0.0043 0.0000 -0.0000 0.0000 -0.0000 -0.0059 0.0209 0.0019 -0.0030 -0.0054 0.0218 ( 27.12%) 0.5208* H 26 s( 99.68%)p 0.00( 0.32%) 0.9984 -0.0037 -0.0000 -0.0000 -0.0195 -0.0068 -0.0506 -0.0134 18. (1.97217) BD ( 1) N 5 - C 15 ( 65.08%) 0.8067* N 5 s( 30.89%)p 2.23( 68.96%)d 0.00( 0.15%) 0.0000 0.5557 -0.0020 -0.0059 -0.0795 -0.0120 -0.0459 -0.0069 0.8251 -0.0121 0.0174 -0.0018 -0.0089 -0.0054 -0.0052 -0.0031 0.0101 -0.0011 0.0277 0.0149 ( 34.92%) 0.5910* C 15 s( 26.91%)p 2.71( 72.87%)d 0.01( 0.22%) -0.0008 0.5162 -0.0511 -0.0043 0.1286 0.0205 0.0742 0.0118 -0.8386 -0.0542 0.0102 0.0051 0.0027 0.0013 0.0016 0.0008 0.0059 0.0030 0.0038 0.0445 19. (1.86227) BD ( 2) N 5 - C 15 ( 75.46%) 0.8687* N 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 0.0000 0.0000 -0.4998 0.0052 0.8657 -0.0090 0.0000 0.0000 -0.0057 -0.0040 -0.0094 -0.0047 0.0162 0.0082 0.0098 0.0070 -0.0000 0.0000 ( 24.54%) 0.4954* C 15 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 -0.0000 -0.0000 -0.4989 -0.0189 0.8641 0.0327 0.0000 -0.0000 0.0007 -0.0022 -0.0171 0.0212 0.0296 -0.0367 -0.0012 0.0038 -0.0000 0.0000 20. (1.97750) BD ( 1) N 5 - C 16 ( 63.77%) 0.7985* N 5 s( 31.42%)p 2.18( 68.50%)d 0.00( 0.07%) 0.0001 0.5605 -0.0079 -0.0035 -0.5986 -0.0025 -0.3456 -0.0014 -0.4544 0.0267 0.0200 0.0068 -0.0012 0.0092 -0.0007 0.0053 0.0115 0.0039 -0.0028 -0.0033 ( 36.23%) 0.6019* C 16 s( 27.00%)p 2.70( 72.80%)d 0.01( 0.20%) -0.0002 0.5195 -0.0033 0.0106 0.6789 0.0355 0.3919 0.0205 0.3343 -0.0104 0.0207 0.0054 0.0306 -0.0081 0.0177 -0.0047 0.0120 0.0031 -0.0043 0.0066 21. (1.98176) BD ( 1) N 6 - C 15 ( 64.94%) 0.8059* N 6 s( 37.25%)p 1.68( 62.58%)d 0.00( 0.17%) 0.0000 0.6103 -0.0007 -0.0019 0.6842 -0.0035 0.3950 -0.0020 -0.0267 -0.0282 0.0315 0.0044 -0.0150 -0.0018 -0.0087 -0.0010 0.0182 0.0025 -0.0096 -0.0018 ( 35.06%) 0.5921* C 15 s( 30.13%)p 2.31( 69.68%)d 0.01( 0.18%) -0.0008 0.5425 -0.0840 0.0033 -0.7013 -0.0385 -0.4049 -0.0222 0.1903 0.0536 0.0075 0.0323 0.0000 0.0001 0.0000 0.0001 0.0043 0.0187 0.0023 -0.0193 22. (1.98079) BD ( 1) N 6 - C 18 ( 63.57%) 0.7973* N 6 s( 34.61%)p 1.89( 65.26%)d 0.00( 0.13%) 0.0002 0.5883 0.0028 -0.0008 -0.4126 0.0236 -0.2382 0.0136 -0.6516 -0.0150 0.0062 0.0012 0.0142 0.0038 0.0082 0.0022 0.0036 0.0007 0.0305 0.0014 ( 36.43%) 0.6036* C 18 s( 26.18%)p 2.81( 73.60%)d 0.01( 0.22%) -0.0002 0.5115 -0.0131 0.0021 0.2862 -0.0165 0.1652 -0.0095 0.7898 0.0514 0.0075 0.0103 0.0332 -0.0067 0.0192 -0.0038 0.0043 0.0060 0.0216 0.0029 23. (1.98836) BD ( 1) N 6 - H 27 ( 72.88%) 0.8537* N 6 s( 27.94%)p 2.58( 71.96%)d 0.00( 0.10%) 0.0002 0.5286 -0.0012 0.0027 -0.3314 0.0036 -0.1913 0.0021 0.7571 -0.0043 -0.0016 0.0026 0.0051 -0.0181 0.0029 -0.0105 -0.0009 0.0015 -0.0054 0.0218 ( 27.12%) 0.5208* H 27 s( 99.68%)p 0.00( 0.32%) 0.9984 -0.0037 0.0169 0.0059 0.0097 0.0034 -0.0506 -0.0134 24. (1.97217) BD ( 1) N 7 - C 19 ( 65.08%) 0.8067* N 7 s( 30.89%)p 2.23( 68.96%)d 0.00( 0.15%) 0.0000 0.5557 -0.0020 -0.0059 0.0795 0.0120 -0.0459 -0.0069 0.8251 -0.0121 -0.0174 0.0018 0.0089 0.0054 -0.0052 -0.0031 0.0100 -0.0011 0.0277 0.0149 ( 34.92%) 0.5910* C 19 s( 26.91%)p 2.71( 72.87%)d 0.01( 0.22%) -0.0008 0.5162 -0.0511 -0.0043 -0.1286 -0.0205 0.0742 0.0118 -0.8386 -0.0542 -0.0102 -0.0051 -0.0027 -0.0013 0.0016 0.0008 0.0059 0.0030 0.0038 0.0445 25. (1.86227) BD ( 2) N 7 - C 19 ( 75.46%) 0.8687* N 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0000 -0.0000 0.4998 -0.0052 0.8657 -0.0090 -0.0000 -0.0000 0.0057 0.0040 0.0094 0.0047 0.0162 0.0082 0.0098 0.0070 0.0000 -0.0000 ( 24.54%) 0.4954* C 19 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) -0.0000 -0.0000 0.0000 0.0000 0.4989 0.0189 0.8641 0.0327 -0.0000 0.0000 -0.0007 0.0022 0.0171 -0.0212 0.0296 -0.0367 -0.0012 0.0038 0.0000 -0.0000 26. (1.97750) BD ( 1) N 7 - C 20 ( 63.77%) 0.7985* N 7 s( 31.42%)p 2.18( 68.50%)d 0.00( 0.07%) 0.0001 0.5605 -0.0079 -0.0035 0.5986 0.0025 -0.3456 -0.0014 -0.4544 0.0267 -0.0200 -0.0068 0.0012 -0.0092 -0.0007 0.0053 0.0115 0.0039 -0.0028 -0.0033 ( 36.23%) 0.6019* C 20 s( 27.00%)p 2.70( 72.80%)d 0.01( 0.20%) -0.0002 0.5195 -0.0033 0.0106 -0.6789 -0.0355 0.3919 0.0205 0.3343 -0.0104 -0.0207 -0.0054 -0.0306 0.0081 0.0177 -0.0047 0.0120 0.0031 -0.0043 0.0066 27. (1.98176) BD ( 1) N 8 - C 19 ( 64.94%) 0.8059* N 8 s( 37.25%)p 1.68( 62.58%)d 0.00( 0.17%) -0.0000 -0.6103 0.0007 0.0019 0.6842 -0.0035 -0.3951 0.0020 0.0267 0.0282 0.0315 0.0044 -0.0150 -0.0018 0.0087 0.0010 -0.0182 -0.0025 0.0096 0.0018 ( 35.06%) 0.5921* C 19 s( 30.13%)p 2.31( 69.68%)d 0.01( 0.18%) 0.0008 -0.5425 0.0840 -0.0033 -0.7013 -0.0385 0.4049 0.0222 -0.1903 -0.0536 0.0075 0.0323 0.0000 0.0001 -0.0000 -0.0001 -0.0043 -0.0187 -0.0023 0.0193 28. (1.98079) BD ( 1) N 8 - C 22 ( 63.57%) 0.7973* N 8 s( 34.61%)p 1.89( 65.26%)d 0.00( 0.13%) 0.0002 0.5883 0.0028 -0.0008 0.4126 -0.0236 -0.2382 0.0136 -0.6516 -0.0150 -0.0062 -0.0012 -0.0142 -0.0038 0.0082 0.0022 0.0036 0.0007 0.0305 0.0014 ( 36.43%) 0.6036* C 22 s( 26.18%)p 2.81( 73.60%)d 0.01( 0.22%) -0.0002 0.5115 -0.0131 0.0021 -0.2862 0.0165 0.1652 -0.0095 0.7898 0.0514 -0.0075 -0.0103 -0.0332 0.0067 0.0192 -0.0038 0.0043 0.0060 0.0216 0.0029 29. (1.98836) BD ( 1) N 8 - H 25 ( 72.88%) 0.8537* N 8 s( 27.94%)p 2.58( 71.96%)d 0.00( 0.10%) 0.0002 0.5286 -0.0012 0.0027 0.3314 -0.0036 -0.1913 0.0021 0.7571 -0.0043 0.0016 -0.0026 -0.0051 0.0181 0.0029 -0.0105 -0.0009 0.0015 -0.0054 0.0218 ( 27.12%) 0.5208* H 25 s( 99.68%)p 0.00( 0.32%) 0.9984 -0.0037 -0.0169 -0.0059 0.0097 0.0034 -0.0506 -0.0134 30. (1.98333) BD ( 1) C 11 - H 12 ( 62.12%) 0.7881* C 11 s( 35.36%)p 1.83( 64.63%)d 0.00( 0.01%) 0.0004 -0.5946 -0.0114 0.0051 -0.0000 -0.0000 -0.0516 -0.0033 0.8022 -0.0018 0.0000 -0.0000 0.0000 0.0000 0.0009 0.0017 0.0003 0.0033 -0.0064 -0.0042 ( 37.88%) 0.6155* H 12 s( 99.85%)p 0.00( 0.15%) -0.9992 0.0008 -0.0000 0.0000 0.0032 0.0017 -0.0386 -0.0044 31. (1.97879) BD ( 1) C 11 - C 13 ( 49.93%) 0.7066* C 11 s( 37.58%)p 1.66( 62.26%)d 0.00( 0.16%) 0.0000 0.6128 -0.0170 -0.0003 -0.0000 -0.0000 0.6146 0.0261 0.4937 -0.0219 0.0000 -0.0000 0.0000 0.0000 0.0293 -0.0068 -0.0154 0.0030 0.0209 0.0012 ( 50.07%) 0.7076* C 13 s( 38.07%)p 1.62( 61.76%)d 0.00( 0.17%) 0.0001 0.6169 -0.0092 0.0014 -0.0000 -0.0000 -0.4993 0.0205 -0.6057 -0.0331 -0.0000 0.0000 -0.0000 -0.0000 0.0310 -0.0073 -0.0248 -0.0017 0.0048 -0.0036 32. (1.91170) BD ( 2) C 11 - C 13 ( 48.57%) 0.6969* C 11 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 -0.0000 -0.0000 0.9994 -0.0243 0.0000 -0.0000 0.0000 -0.0000 0.0154 0.0008 0.0140 0.0119 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 ( 51.43%) 0.7172* C 13 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 0.0000 -0.0000 0.9993 -0.0306 -0.0000 0.0000 -0.0000 -0.0000 -0.0128 -0.0090 -0.0172 -0.0036 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 33. (1.98553) BD ( 1) C 13 - H 14 ( 62.05%) 0.7877* C 13 s( 35.65%)p 1.80( 64.33%)d 0.00( 0.01%) -0.0002 0.5970 0.0105 -0.0024 0.0000 -0.0000 0.8004 0.0002 -0.0516 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0007 -0.0022 -0.0055 -0.0086 -0.0050 0.0012 ( 37.95%) 0.6161* H 14 s( 99.81%)p 0.00( 0.19%) 0.9991 -0.0014 0.0000 -0.0000 -0.0432 -0.0024 0.0033 0.0017 34. (1.98333) BD ( 1) C 16 - H 17 ( 62.12%) 0.7881* C 16 s( 35.36%)p 1.83( 64.63%)d 0.00( 0.01%) 0.0004 -0.5946 -0.0114 0.0051 0.0447 0.0029 0.0258 0.0017 0.8022 -0.0018 -0.0003 -0.0028 -0.0008 -0.0015 -0.0005 -0.0008 -0.0002 -0.0016 -0.0064 -0.0042 ( 37.88%) 0.6155* H 17 s( 99.85%)p 0.00( 0.15%) -0.9992 0.0008 -0.0028 -0.0015 -0.0016 -0.0009 -0.0386 -0.0044 35. (1.97879) BD ( 1) C 16 - C 18 ( 49.93%) 0.7066* C 16 s( 37.58%)p 1.66( 62.26%)d 0.00( 0.16%) 0.0000 0.6128 -0.0170 -0.0003 -0.5322 -0.0226 -0.3073 -0.0131 0.4937 -0.0219 0.0133 -0.0026 -0.0253 0.0059 -0.0146 0.0034 0.0077 -0.0015 0.0209 0.0012 ( 50.07%) 0.7076* C 18 s( 38.07%)p 1.62( 61.76%)d 0.00( 0.17%) 0.0001 0.6169 -0.0092 0.0014 0.4324 -0.0177 0.2496 -0.0102 -0.6057 -0.0331 0.0215 0.0015 -0.0268 0.0063 -0.0155 0.0036 0.0124 0.0009 0.0048 -0.0036 36. (1.91170) BD ( 2) C 16 - C 18 ( 48.57%) 0.6969* C 16 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 0.0000 0.0000 0.4997 -0.0122 -0.8655 0.0211 -0.0000 0.0000 0.0077 0.0004 0.0070 0.0060 -0.0121 -0.0103 -0.0134 -0.0007 -0.0000 0.0000 ( 51.43%) 0.7172* C 18 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 -0.0000 0.0000 0.4996 -0.0153 -0.8654 0.0265 0.0000 0.0000 -0.0064 -0.0045 -0.0086 -0.0018 0.0149 0.0031 0.0111 0.0078 0.0000 0.0000 37. (1.98553) BD ( 1) C 18 - H 28 ( 62.05%) 0.7877* C 18 s( 35.65%)p 1.80( 64.33%)d 0.00( 0.01%) 0.0002 -0.5970 -0.0105 0.0024 0.6932 0.0002 0.4002 0.0001 0.0516 0.0000 -0.0047 -0.0075 0.0006 -0.0019 0.0004 -0.0011 -0.0027 -0.0043 0.0050 -0.0012 ( 37.95%) 0.6161* H 28 s( 99.81%)p 0.00( 0.19%) -0.9991 0.0014 -0.0374 -0.0021 -0.0216 -0.0012 -0.0033 -0.0017 38. (1.98333) BD ( 1) C 20 - H 21 ( 62.12%) 0.7881* C 20 s( 35.36%)p 1.83( 64.63%)d 0.00( 0.01%) 0.0004 -0.5946 -0.0114 0.0051 -0.0447 -0.0029 0.0258 0.0017 0.8022 -0.0018 0.0003 0.0028 0.0008 0.0015 -0.0005 -0.0008 -0.0002 -0.0016 -0.0064 -0.0042 ( 37.88%) 0.6155* H 21 s( 99.85%)p 0.00( 0.15%) -0.9992 0.0008 0.0028 0.0015 -0.0016 -0.0009 -0.0386 -0.0044 39. (1.97879) BD ( 1) C 20 - C 22 ( 49.93%) 0.7066* C 20 s( 37.58%)p 1.66( 62.26%)d 0.00( 0.16%) 0.0000 0.6128 -0.0170 -0.0003 0.5322 0.0226 -0.3073 -0.0131 0.4937 -0.0219 -0.0133 0.0026 0.0253 -0.0059 -0.0146 0.0034 0.0077 -0.0015 0.0209 0.0012 ( 50.07%) 0.7076* C 22 s( 38.07%)p 1.62( 61.76%)d 0.00( 0.17%) 0.0001 0.6169 -0.0092 0.0014 -0.4324 0.0177 0.2496 -0.0102 -0.6057 -0.0331 -0.0215 -0.0015 0.0268 -0.0063 -0.0155 0.0036 0.0124 0.0009 0.0048 -0.0036 40. (1.91170) BD ( 2) C 20 - C 22 ( 48.57%) 0.6969* C 20 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 0.0000 0.0000 0.4997 -0.0122 0.8655 -0.0211 -0.0000 0.0000 0.0077 0.0004 0.0070 0.0060 0.0121 0.0103 0.0134 0.0007 -0.0000 0.0000 ( 51.43%) 0.7172* C 22 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 -0.0000 0.0000 0.4996 -0.0153 0.8654 -0.0265 0.0000 0.0000 -0.0064 -0.0045 -0.0086 -0.0018 -0.0149 -0.0031 -0.0111 -0.0078 0.0000 0.0000 41. (1.98553) BD ( 1) C 22 - H 23 ( 62.05%) 0.7877* C 22 s( 35.65%)p 1.80( 64.33%)d 0.00( 0.01%) -0.0002 0.5970 0.0105 -0.0024 0.6932 0.0002 -0.4002 -0.0001 -0.0516 -0.0000 -0.0047 -0.0075 0.0006 -0.0019 -0.0004 0.0011 0.0027 0.0043 -0.0050 0.0012 ( 37.95%) 0.6161* H 23 s( 99.81%)p 0.00( 0.19%) 0.9991 -0.0014 -0.0374 -0.0021 0.0216 0.0012 0.0033 0.0017 42. (2.00000) CR ( 1)Fe 1 s(100.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -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 43. (1.99998) CR ( 2)Fe 1 s(100.00%) -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 44. (1.98430) CR ( 3)Fe 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0007 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 45. (1.99999) CR ( 4)Fe 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 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 46. (1.99808) CR ( 5)Fe 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0011 -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 47. (1.99999) CR ( 6)Fe 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 48. (1.99808) CR ( 7)Fe 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0003 0.0000 0.0011 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 49. (1.99998) CR ( 8)Fe 1 s( 0.00%)p 1.00(100.00%) 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 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 50. (1.97564) CR ( 9)Fe 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.0024 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0021 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0005 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 51. (1.99902) CR ( 1) B 2 s(100.00%) 1.0000 -0.0008 -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 52. (1.99928) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99923) CR ( 1) N 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 54. (1.99928) CR ( 1) N 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 55. (1.99923) CR ( 1) N 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 0.0001 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 56. (1.99928) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 57. (1.99923) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 -0.0001 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 58. (1.99985) CR ( 1) N 9 s(100.00%) 1.0000 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 59. (1.99877) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0011 -0.0001 -0.0000 -0.0000 -0.0000 0.0004 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 60. (1.99904) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 61. (1.99909) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0002 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 62. (1.99877) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0011 -0.0001 -0.0000 -0.0003 -0.0000 -0.0002 -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 63. (1.99904) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99909) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99877) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0011 -0.0001 -0.0000 0.0003 0.0000 -0.0002 -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 66. (1.99904) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 -0.0000 0.0001 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.99909) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 0.0000 -0.0001 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 68. (1.85677) LP ( 1)Fe 1 s( 0.00%)p 1.00( 1.23%)d80.43( 98.77%) f 0.00( 0.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0009 0.1104 0.0095 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8916 -0.0154 -0.4387 0.0081 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0019 0.0000 0.0000 0.0007 0.0000 0.0000 69. (1.85677) LP ( 2)Fe 1 s( 0.00%)p 1.00( 1.23%)d80.43( 98.77%) f 0.00( 0.00%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0009 0.1104 0.0095 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4387 0.0081 0.8916 -0.0154 -0.0000 0.0000 0.0000 -0.0000 -0.0019 0.0007 -0.0000 0.0000 -0.0000 70. (1.58782) LP ( 1) N 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 0.0000 -0.0000 0.9998 0.0103 -0.0000 -0.0000 -0.0000 -0.0000 -0.0121 0.0030 -0.0123 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 71. (1.58782) LP ( 1) N 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 0.0000 -0.0000 -0.4999 -0.0051 0.8658 0.0089 -0.0000 -0.0000 0.0061 -0.0015 0.0061 -0.0000 -0.0106 0.0000 -0.0105 0.0026 0.0000 -0.0000 72. (1.58782) LP ( 1) N 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 0.0000 0.4999 0.0052 0.8658 0.0089 0.0000 0.0000 -0.0061 0.0015 -0.0061 0.0000 -0.0106 0.0000 -0.0105 0.0026 -0.0000 0.0000 73. (0.00062) RY*( 1)Fe 1 s( 0.00%)p 1.00( 59.54%)d 0.67( 39.96%) f 0.01( 0.50%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0199 0.7714 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0238 0.2775 -0.0361 0.5663 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0552 0.0000 0.0000 0.0445 0.0000 0.0000 74. (0.00062) RY*( 2)Fe 1 s( 0.00%)p 1.00( 59.54%)d 0.67( 39.96%) f 0.01( 0.50%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0199 0.7714 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0361 0.5663 -0.0238 0.2775 0.0000 0.0000 0.0000 -0.0000 0.0552 0.0445 -0.0000 -0.0000 -0.0000 75. (0.00030) RY*( 3)Fe 1 s( 4.81%)p 0.46( 2.19%)d18.84( 90.52%) f 0.52( 2.49%) 0.0000 -0.0000 0.0000 -0.0266 0.2176 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0358 -0.1435 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0049 0.9514 -0.1536 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0359 76. (0.00025) RY*( 4)Fe 1 s( 60.49%)p 0.04( 2.40%)d 0.01( 0.37%) f 0.61( 36.74%) -0.0000 0.0000 0.0000 -0.0061 0.7777 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0348 0.1511 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0007 -0.0606 0.5993 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0908 77. (0.00020) RY*( 5)Fe 1 s( 0.00%)p 1.00( 0.09%)d99.99( 98.99%) f10.16( 0.92%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0046 -0.0297 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0049 -0.3960 0.0167 0.9126 -0.0000 0.0000 -0.0000 0.0000 -0.0291 -0.0914 0.0000 0.0000 0.0000 78. (0.00020) RY*( 6)Fe 1 s( 0.00%)p 1.00( 0.09%)d99.99( 98.99%) f10.16( 0.92%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0046 -0.0297 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0167 0.9126 -0.0049 -0.3960 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0291 -0.0000 -0.0000 -0.0914 0.0000 0.0000 79. (0.00010) RY*( 7)Fe 1 s( 30.64%)p 0.73( 22.27%)d 0.28( 8.52%) f 1.26( 38.57%) 0.0000 0.0000 -0.0000 0.0210 0.5531 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0033 -0.4719 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0043 -0.2919 -0.6114 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1090 80. (0.00006) RY*( 8)Fe 1 s( 0.00%)p 1.00( 18.49%)d 1.28( 23.57%) f 3.13( 57.95%) 81. (0.00006) RY*( 9)Fe 1 s( 0.00%)p 1.00( 18.49%)d 1.28( 23.57%) f 3.13( 57.95%) 82. (0.00004) RY*(10)Fe 1 s( 0.00%)p 1.00( 16.95%)d 1.96( 33.29%) f 2.94( 49.76%) 83. (0.00004) RY*(11)Fe 1 s( 0.00%)p 1.00( 16.95%)d 1.96( 33.29%) f 2.94( 49.76%) 84. (0.00002) RY*(12)Fe 1 s( 3.96%)p17.74( 70.24%)d 0.03( 0.12%) f 6.49( 25.68%) 85. (0.00000) RY*(13)Fe 1 s( 0.00%)p 1.00( 4.90%)d 0.88( 4.29%) f18.55( 90.81%) 86. (0.00000) RY*(14)Fe 1 s( 0.00%)p 1.00( 4.90%)d 0.88( 4.29%) f18.55( 90.81%) 87. (0.00001) RY*(15)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 88. (0.00000) RY*(16)Fe 1 s( 0.14%)p21.96( 3.07%)d 2.36( 0.33%) f99.99( 96.46%) 89. (0.00422) RY*( 1) B 2 s( 11.73%)p 7.46( 87.50%)d 0.07( 0.77%) -0.0000 0.0068 0.3240 0.1108 -0.0000 0.0000 0.0000 -0.0000 0.0103 -0.9353 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0754 0.0448 90. (0.00276) RY*( 2) B 2 s( 0.00%)p 1.00( 25.71%)d 2.89( 74.29%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0648 0.5029 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.6774 0.3557 0.0840 0.3878 -0.0000 0.0000 91. (0.00276) RY*( 3) B 2 s( 0.00%)p 1.00( 25.71%)d 2.89( 74.29%) -0.0000 -0.0000 -0.0000 0.0000 0.0648 0.5029 0.0000 0.0000 -0.0000 -0.0000 0.0840 0.3878 -0.6774 0.3557 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 92. (0.00175) RY*( 4) B 2 s( 0.00%)p 1.00( 59.68%)d 0.68( 40.32%) -0.0000 -0.0000 0.0000 -0.0000 0.0021 0.7725 -0.0000 0.0000 -0.0000 -0.0000 0.2638 -0.5045 0.2519 -0.1251 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 93. (0.00175) RY*( 5) B 2 s( 0.00%)p 1.00( 59.68%)d 0.68( 40.32%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0021 0.7725 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.2519 -0.1251 0.2638 -0.5045 0.0000 -0.0000 94. (0.00122) RY*( 6) B 2 s( 0.00%)p 1.00( 6.70%)d13.92( 93.30%) -0.0000 -0.0000 -0.0000 0.0000 0.0560 -0.2528 -0.0000 -0.0000 0.0000 -0.0000 0.9551 0.1112 -0.0428 -0.0811 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 95. (0.00122) RY*( 7) B 2 s( 0.00%)p 1.00( 6.70%)d13.92( 93.30%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0560 -0.2528 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0428 -0.0811 0.9551 0.1112 -0.0000 -0.0000 96. (0.00080) RY*( 8) B 2 s( 86.94%)p 0.12( 10.77%)d 0.03( 2.28%) 0.0000 -0.0125 0.9068 0.2168 0.0000 0.0000 -0.0000 0.0000 -0.0377 0.3261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0938 -0.1185 97. (0.00030) RY*( 9) B 2 s( 31.43%)p 0.03( 0.90%)d 2.15( 67.67%) -0.0000 0.0094 -0.2233 0.5142 -0.0000 -0.0000 0.0000 -0.0000 0.0214 -0.0922 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6252 -0.5347 98. (0.00026) RY*(10) B 2 s( 0.00%)p 1.00( 6.49%)d14.40( 93.51%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0116 0.2546 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6550 0.1194 0.0260 0.7008 0.0000 -0.0000 99. (0.00026) RY*(11) B 2 s( 0.00%)p 1.00( 6.49%)d14.40( 93.51%) 0.0000 0.0000 -0.0000 0.0000 -0.0116 0.2546 0.0000 0.0000 0.0000 -0.0000 0.0260 0.7008 0.6550 0.1194 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 100. (0.00015) RY*(12) B 2 s( 69.63%)p 0.01( 0.97%)d 0.42( 29.40%) -0.0000 0.0008 -0.1435 0.8220 -0.0000 0.0000 0.0000 0.0000 0.0061 0.0982 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.4244 0.3375 101. (0.00004) RY*(13) B 2 s( 0.00%)p 1.00( 2.20%)d44.36( 97.80%) 102. (0.00004) RY*(14) B 2 s( 0.00%)p 1.00( 2.20%)d44.36( 97.80%) 103. (0.00002) RY*(15) B 2 s( 0.15%)p 0.14( 0.02%)d99.99( 99.83%) 104. (0.00256) RY*( 1) N 3 s( 0.00%)p 1.00( 57.50%)d 0.74( 42.50%) 0.0000 0.0000 0.0000 0.0000 0.0162 0.7581 0.0000 0.0000 0.0000 0.0000 -0.5780 0.1608 -0.2234 0.1234 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 105. (0.00229) RY*( 2) N 3 s( 21.00%)p 1.69( 35.41%)d 2.08( 43.60%) 0.0000 0.0186 0.4490 -0.0894 -0.0000 -0.0001 -0.0128 0.3684 0.0096 0.4670 -0.0000 0.0000 -0.0000 -0.0000 0.0552 -0.3225 0.4861 0.0042 -0.2629 0.1531 106. (0.00135) RY*( 3) N 3 s( 2.11%)p19.67( 41.49%)d26.74( 56.40%) -0.0000 -0.0109 -0.0675 0.1281 0.0000 0.0000 0.0130 -0.4343 0.0313 0.4745 0.0000 -0.0000 0.0000 -0.0000 -0.3852 0.2728 -0.1603 0.1168 -0.4890 0.2505 107. (0.00067) RY*( 4) N 3 s( 0.00%)p 1.00( 7.02%)d13.25( 92.98%) -0.0000 0.0000 0.0000 0.0001 0.0010 0.2649 0.0000 -0.0001 0.0000 -0.0000 0.3961 -0.5874 -0.2054 0.6210 -0.0001 -0.0000 0.0001 -0.0001 0.0000 -0.0000 108. (0.00044) RY*( 5) N 3 s( 7.78%)p 0.49( 3.85%)d11.36( 88.38%) -0.0000 0.0099 0.1427 0.2394 0.0000 0.0000 0.0168 -0.1527 0.0098 -0.1215 0.0000 0.0001 0.0000 -0.0002 -0.7197 -0.0808 0.3946 -0.2727 0.2643 -0.2435 109. (0.00032) RY*( 6) N 3 s( 42.04%)p 1.19( 50.04%)d 0.19( 7.92%) 0.0000 0.0044 -0.4548 0.4621 -0.0000 -0.0003 -0.0204 0.6866 -0.0080 0.1687 -0.0003 0.0000 -0.0000 0.0003 -0.2105 0.0970 -0.0817 0.1361 0.0091 -0.0133 110. (0.00027) RY*( 7) N 3 s( 0.00%)p 1.00( 32.55%)d 2.07( 67.45%) 0.0000 0.0000 -0.0002 0.0002 -0.0030 0.5705 -0.0000 0.0003 -0.0000 0.0001 0.4079 -0.1410 0.5223 -0.4641 0.0001 0.0001 -0.0000 0.0001 -0.0000 -0.0000 111. (0.00028) RY*( 8) N 3 s( 15.76%)p 2.42( 38.08%)d 2.93( 46.16%) -0.0000 0.0132 0.3494 0.1880 -0.0000 -0.0000 0.0221 0.1722 -0.0149 -0.5920 -0.0001 -0.0001 0.0002 0.0001 -0.0380 0.4490 0.1878 0.1813 -0.3048 0.3123 112. (0.00023) RY*( 9) N 3 s( 0.00%)p 1.00( 1.32%)d74.82( 98.68%) -0.0000 0.0000 0.0000 0.0002 -0.0145 -0.1139 0.0000 -0.0004 0.0000 0.0002 -0.3981 -0.1334 0.7873 0.4367 0.0003 -0.0001 0.0002 -0.0002 0.0000 -0.0003 113. (0.00018) RY*(10) N 3 s( 42.46%)p 0.21( 9.07%)d 1.14( 48.47%) -0.0000 0.0098 -0.0470 0.6498 0.0000 -0.0000 0.0094 -0.2897 0.0143 0.0806 0.0002 0.0001 -0.0005 -0.0003 0.5081 0.0567 0.3089 -0.0908 -0.1404 -0.3161 114. (0.00011) RY*(11) N 3 s( 35.04%)p 0.18( 6.30%)d 1.67( 58.66%) -0.0000 -0.0108 0.5867 0.0778 -0.0000 0.0000 -0.0029 0.1771 0.0052 0.1779 0.0001 0.0002 0.0000 0.0002 -0.0354 0.2562 -0.4841 0.0016 0.0115 -0.5341 115. (0.00006) RY*(12) N 3 s( 31.51%)p 0.06( 1.88%)d 2.11( 66.61%) 116. (0.00007) RY*(13) N 3 s( 0.00%)p 1.00( 1.68%)d58.35( 98.32%) 117. (0.00001) RY*(14) N 3 s( 2.31%)p 5.11( 11.78%)d37.27( 85.91%) 118. (0.00002) RY*(15) N 3 s( 0.12%)p19.21( 2.27%)d99.99( 97.62%) 119. (0.00215) RY*( 1) N 4 s( 18.34%)p 3.01( 55.14%)d 1.45( 26.52%) 0.0000 -0.0034 0.4271 0.0311 0.0000 -0.0000 -0.0250 -0.7350 0.0100 -0.1025 0.0000 -0.0000 0.0000 -0.0000 -0.2959 -0.0547 0.3766 -0.0553 -0.1566 -0.0723 120. (0.00128) RY*( 2) N 4 s( 0.00%)p 1.00( 77.65%)d 0.29( 22.35%) -0.0000 0.0000 0.0000 0.0000 -0.0011 0.8812 -0.0000 0.0000 -0.0000 0.0002 0.2266 -0.0945 0.4004 0.0541 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 121. (0.00101) RY*( 3) N 4 s( 6.18%)p13.72( 84.76%)d 1.47( 9.06%) -0.0000 0.0218 0.2392 -0.0639 -0.0000 -0.0001 -0.0219 0.0027 -0.0038 0.9204 -0.0001 0.0000 -0.0002 0.0000 -0.1018 0.0904 0.0296 -0.0690 0.2286 0.1193 122. (0.00053) RY*( 4) N 4 s( 45.00%)p 0.61( 27.63%)d 0.61( 27.38%) -0.0000 0.0135 0.6699 -0.0313 0.0000 -0.0000 0.0169 0.5211 -0.0152 -0.0651 -0.0000 -0.0000 0.0000 0.0000 0.0993 -0.1980 0.1226 -0.0842 -0.4342 0.1184 123. (0.00031) RY*( 5) N 4 s( 0.00%)p 1.00( 5.35%)d17.69( 94.65%) -0.0000 0.0000 -0.0000 0.0000 0.0124 -0.2310 -0.0000 0.0000 -0.0000 0.0001 0.5686 0.4790 0.3684 -0.5080 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 124. (0.00026) RY*( 6) N 4 s( 0.00%)p 1.00( 10.60%)d 8.43( 89.40%) -0.0000 0.0000 -0.0000 0.0000 0.0104 -0.3255 -0.0000 0.0000 -0.0000 0.0001 -0.3247 -0.3616 0.8104 0.0316 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 125. (0.00016) RY*( 7) N 4 s( 2.59%)p 0.27( 0.69%)d37.32( 96.71%) 0.0000 -0.0156 0.0330 0.1568 -0.0000 -0.0000 -0.0073 0.0464 -0.0106 -0.0681 -0.0000 0.0000 0.0000 0.0000 -0.6115 0.2419 -0.3515 0.3713 -0.1826 0.4899 126. (0.00008) RY*( 8) N 4 s( 20.91%)p 0.25( 5.18%)d 3.53( 73.90%) 127. (0.00003) RY*( 9) N 4 s( 7.38%)p 0.28( 2.10%)d12.26( 90.52%) 128. (0.00004) RY*(10) N 4 s( 0.00%)p 1.00( 5.55%)d17.01( 94.45%) 129. (0.00004) RY*(11) N 4 s( 10.57%)p 0.10( 1.02%)d 8.37( 88.42%) 130. (0.00004) RY*(12) N 4 s( 4.54%)p 3.97( 18.02%)d17.05( 77.43%) 131. (0.00004) RY*(13) N 4 s( 20.80%)p 0.20( 4.15%)d 3.61( 75.05%) 132. (0.00001) RY*(14) N 4 s( 63.90%)p 0.02( 1.50%)d 0.54( 34.61%) 133. (0.00000) RY*(15) N 4 s( 0.00%)p 1.00( 0.87%)d99.99( 99.13%) 134. (0.00256) RY*( 1) N 5 s( 0.00%)p 1.00( 57.50%)d 0.74( 42.50%) -0.0000 0.0000 0.0000 0.0000 -0.0081 -0.3791 0.0140 0.6565 0.0000 0.0000 0.2889 -0.0804 0.1117 -0.0617 -0.1935 0.1069 -0.5005 0.1393 -0.0000 0.0000 135. (0.00229) RY*( 2) N 5 s( 21.00%)p 1.69( 35.41%)d 2.08( 43.60%) 0.0000 0.0186 0.4490 -0.0894 0.0111 -0.3190 0.0064 -0.1843 0.0096 0.4670 -0.4210 -0.0036 -0.0478 0.2793 -0.0276 0.1613 -0.2431 -0.0021 -0.2629 0.1531 136. (0.00135) RY*( 3) N 5 s( 2.11%)p19.67( 41.49%)d26.74( 56.40%) -0.0000 -0.0109 -0.0675 0.1281 -0.0112 0.3761 -0.0065 0.2171 0.0313 0.4745 0.1388 -0.1012 0.3336 -0.2363 0.1926 -0.1364 0.0801 -0.0584 -0.4890 0.2505 137. (0.00067) RY*( 4) N 5 s( 0.00%)p 1.00( 7.02%)d13.25( 92.98%) 0.0000 -0.0000 -0.0000 -0.0001 0.0005 0.1324 -0.0008 -0.2295 -0.0000 0.0000 0.1982 -0.2938 -0.1028 0.3105 0.1779 -0.5378 -0.3430 0.5087 -0.0000 0.0000 138. (0.00044) RY*( 5) N 5 s( 7.78%)p 0.49( 3.85%)d11.36( 88.38%) -0.0000 0.0099 0.1427 0.2394 -0.0145 0.1323 -0.0084 0.0764 0.0098 -0.1215 -0.3418 0.2361 0.6233 0.0701 0.3599 0.0402 -0.1973 0.1364 0.2643 -0.2435 139. (0.00032) RY*( 6) N 5 s( 42.04%)p 1.19( 50.04%)d 0.19( 7.92%) 0.0000 0.0044 -0.4548 0.4621 0.0176 -0.5945 0.0102 -0.3435 -0.0080 0.1687 0.0709 -0.1179 0.1823 -0.0841 0.1052 -0.0482 0.0406 -0.0681 0.0091 -0.0133 140. (0.00027) RY*( 7) N 5 s( 0.17%)p99.99( 32.60%)d99.99( 67.23%) -0.0000 0.0014 0.0361 0.0197 -0.0005 -0.2995 -0.0037 0.4823 -0.0016 -0.0612 -0.2197 0.0538 -0.2564 0.1904 0.4519 -0.4231 0.3416 -0.1309 -0.0317 0.0324 141. (0.00028) RY*( 8) N 5 s( 15.59%)p 2.44( 38.02%)d 2.97( 46.39%) -0.0000 0.0131 0.3476 0.1870 -0.0192 -0.1187 -0.0107 -0.1369 -0.0148 -0.5888 -0.1405 -0.1635 0.0597 -0.4109 -0.0278 -0.1815 -0.1301 -0.0776 -0.3031 0.3106 142. (0.00023) RY*( 9) N 5 s( 0.00%)p 1.00( 1.32%)d74.82( 98.68%) -0.0000 0.0000 0.0000 0.0002 0.0072 0.0573 -0.0126 -0.0985 0.0000 0.0002 0.1989 0.0669 -0.3939 -0.2182 0.6817 0.3783 -0.3448 -0.1155 0.0000 -0.0003 143. (0.00018) RY*(10) N 5 s( 42.46%)p 0.21( 9.07%)d 1.14( 48.47%) -0.0000 0.0098 -0.0470 0.6498 -0.0081 0.2509 -0.0047 0.1448 0.0143 0.0806 -0.2676 0.0786 -0.4398 -0.0489 -0.2545 -0.0286 -0.1543 0.0455 -0.1404 -0.3161 144. (0.00011) RY*(11) N 5 s( 35.04%)p 0.18( 6.30%)d 1.67( 58.66%) -0.0000 -0.0108 0.5867 0.0778 0.0025 -0.1534 0.0015 -0.0885 0.0052 0.1779 0.4192 -0.0015 0.0306 -0.2220 0.0177 -0.1279 0.2422 -0.0006 0.0115 -0.5341 145. (0.00007) RY*(12) N 5 s( 6.85%)p 0.25( 1.73%)d13.35( 91.42%) 146. (0.00006) RY*(13) N 5 s( 24.65%)p 0.07( 1.84%)d 2.98( 73.51%) 147. (0.00002) RY*(14) N 5 s( 0.65%)p 6.47( 4.19%)d99.99( 95.16%) 148. (0.00001) RY*(15) N 5 s( 1.78%)p 5.55( 9.85%)d49.79( 88.37%) 149. (0.00215) RY*( 1) N 6 s( 18.34%)p 3.01( 55.14%)d 1.45( 26.52%) 0.0000 -0.0034 0.4271 0.0311 0.0216 0.6365 0.0125 0.3675 0.0100 -0.1025 -0.3261 0.0479 0.2563 0.0474 0.1480 0.0273 -0.1883 0.0276 -0.1566 -0.0723 150. (0.00128) RY*( 2) N 6 s( 0.00%)p 1.00( 77.65%)d 0.29( 22.35%) 0.0000 0.0000 0.0000 0.0000 0.0006 -0.4406 -0.0010 0.7631 -0.0000 0.0002 -0.1133 0.0473 -0.2002 -0.0271 0.3468 0.0469 0.1962 -0.0819 -0.0000 0.0000 151. (0.00101) RY*( 3) N 6 s( 6.18%)p13.72( 84.76%)d 1.47( 9.06%) -0.0000 0.0218 0.2392 -0.0639 0.0190 -0.0023 0.0110 -0.0015 -0.0038 0.9204 -0.0256 0.0597 0.0882 -0.0783 0.0507 -0.0452 -0.0149 0.0345 0.2286 0.1193 152. (0.00053) RY*( 4) N 6 s( 45.00%)p 0.61( 27.63%)d 0.61( 27.38%) -0.0000 0.0135 0.6699 -0.0313 -0.0147 -0.4512 -0.0085 -0.2605 -0.0152 -0.0651 -0.1062 0.0729 -0.0860 0.1715 -0.0496 0.0990 -0.0613 0.0421 -0.4342 0.1184 153. (0.00031) RY*( 5) N 6 s( 0.00%)p 1.00( 5.35%)d17.69( 94.65%) -0.0000 0.0000 -0.0000 0.0000 -0.0062 0.1154 0.0107 -0.2000 -0.0000 0.0001 -0.2843 -0.2395 -0.1842 0.2540 0.3190 -0.4400 0.4924 0.4148 -0.0000 -0.0000 154. (0.00026) RY*( 6) N 6 s( 0.00%)p 1.00( 10.60%)d 8.43( 89.40%) -0.0000 0.0000 -0.0000 0.0000 -0.0052 0.1627 0.0090 -0.2819 -0.0000 0.0001 0.1623 0.1808 -0.4052 -0.0158 0.7019 0.0274 -0.2812 -0.3131 0.0000 -0.0000 155. (0.00016) RY*( 7) N 6 s( 2.59%)p 0.27( 0.69%)d37.32( 96.71%) 0.0000 -0.0156 0.0330 0.1568 0.0064 -0.0402 0.0037 -0.0232 -0.0106 -0.0681 0.3044 -0.3215 0.5295 -0.2095 0.3057 -0.1210 0.1757 -0.1856 -0.1826 0.4899 156. (0.00008) RY*( 8) N 6 s( 20.91%)p 0.25( 5.18%)d 3.53( 73.90%) 157. (0.00004) RY*( 9) N 6 s( 2.57%)p 1.03( 2.66%)d36.83( 94.77%) 158. (0.00004) RY*(10) N 6 s( 4.68%)p 2.65( 12.39%)d17.73( 82.93%) 159. (0.00004) RY*(11) N 6 s( 3.70%)p 1.14( 4.21%)d24.87( 92.09%) 160. (0.00004) RY*(12) N 6 s( 28.50%)p 0.21( 5.94%)d 2.30( 65.56%) 161. (0.00002) RY*(13) N 6 s( 3.83%)p 1.47( 5.64%)d23.61( 90.52%) 162. (0.00001) RY*(14) N 6 s( 63.77%)p 0.02( 1.50%)d 0.54( 34.73%) 163. (0.00000) RY*(15) N 6 s( 0.12%)p 7.22( 0.88%)d99.99( 99.00%) 164. (0.00256) RY*( 1) N 7 s( 0.00%)p 1.00( 57.50%)d 0.74( 42.50%) 0.0000 -0.0000 -0.0000 -0.0000 0.0081 0.3790 0.0140 0.6565 -0.0000 -0.0000 -0.2890 0.0804 -0.1117 0.0617 -0.1935 0.1069 -0.5005 0.1393 0.0000 -0.0000 165. (0.00229) RY*( 2) N 7 s( 21.00%)p 1.69( 35.41%)d 2.08( 43.60%) 0.0000 0.0186 0.4490 -0.0894 -0.0111 0.3191 0.0064 -0.1841 0.0096 0.4670 0.4210 0.0036 0.0478 -0.2793 -0.0275 0.1613 -0.2430 -0.0021 -0.2629 0.1531 166. (0.00135) RY*( 3) N 7 s( 2.11%)p19.67( 41.49%)d26.74( 56.40%) 0.0000 -0.0109 -0.0675 0.1281 0.0112 -0.3761 -0.0065 0.2171 0.0313 0.4745 -0.1388 0.1012 -0.3336 0.2363 0.1926 -0.1364 0.0801 -0.0584 -0.4890 0.2505 167. (0.00067) RY*( 4) N 7 s( 0.00%)p 1.00( 7.02%)d13.25( 92.98%) -0.0000 0.0000 0.0000 0.0001 -0.0005 -0.1325 -0.0008 -0.2294 0.0000 -0.0000 -0.1979 0.2937 0.1026 -0.3105 0.1780 -0.5378 -0.3431 0.5087 0.0000 -0.0000 168. (0.00044) RY*( 5) N 7 s( 7.78%)p 0.49( 3.85%)d11.36( 88.38%) -0.0000 0.0099 0.1427 0.2394 0.0145 -0.1323 -0.0084 0.0763 0.0098 -0.1215 0.3418 -0.2362 -0.6233 -0.0698 0.3598 0.0406 -0.1973 0.1363 0.2643 -0.2435 169. (0.00032) RY*( 6) N 7 s( 42.04%)p 1.19( 50.04%)d 0.19( 7.92%) 0.0000 0.0044 -0.4548 0.4621 -0.0176 0.5948 0.0102 -0.3431 -0.0080 0.1687 -0.0706 0.1179 -0.1823 0.0838 0.1053 -0.0488 0.0411 -0.0681 0.0091 -0.0133 170. (0.00027) RY*( 7) N 7 s( 0.17%)p99.99( 32.61%)d99.99( 67.22%) -0.0000 0.0014 0.0366 0.0194 0.0005 0.2989 -0.0037 0.4826 -0.0015 -0.0618 0.2198 -0.0538 0.2563 -0.1904 0.4519 -0.4231 0.3416 -0.1308 -0.0317 0.0325 171. (0.00028) RY*( 8) N 7 s( 15.59%)p 2.44( 38.02%)d 2.98( 46.39%) -0.0000 0.0131 0.3475 0.1870 0.0192 0.1187 -0.0107 -0.1370 -0.0148 -0.5887 0.1406 0.1636 -0.0601 0.4108 -0.0284 -0.1815 -0.1300 -0.0774 -0.3031 0.3106 172. (0.00023) RY*( 9) N 7 s( 0.00%)p 1.00( 1.32%)d74.82( 98.68%) 0.0000 0.0000 0.0000 0.0002 0.0072 0.0566 0.0125 0.0989 0.0000 0.0002 0.1992 0.0666 -0.3934 -0.2185 -0.6819 -0.3782 0.3447 0.1157 0.0000 -0.0003 173. (0.00018) RY*(10) N 7 s( 42.46%)p 0.21( 9.07%)d 1.14( 48.47%) -0.0000 0.0098 -0.0470 0.6498 0.0081 -0.2509 -0.0047 0.1449 0.0143 0.0806 0.2674 -0.0787 0.4403 0.0492 -0.2536 -0.0281 -0.1546 0.0453 -0.1404 -0.3161 174. (0.00011) RY*(11) N 7 s( 35.04%)p 0.18( 6.30%)d 1.67( 58.66%) 0.0000 -0.0108 0.5867 0.0778 -0.0025 0.1533 0.0015 -0.0886 0.0052 0.1779 -0.4193 0.0012 -0.0307 0.2218 0.0177 -0.1283 0.2419 -0.0010 0.0115 -0.5341 175. (0.00007) RY*(12) N 7 s( 6.85%)p 0.25( 1.73%)d13.34( 91.42%) 176. (0.00006) RY*(13) N 7 s( 24.65%)p 0.07( 1.84%)d 2.98( 73.51%) 177. (0.00002) RY*(14) N 7 s( 0.65%)p 6.47( 4.19%)d99.99( 95.16%) 178. (0.00001) RY*(15) N 7 s( 1.78%)p 5.55( 9.85%)d49.79( 88.37%) 179. (0.00215) RY*( 1) N 8 s( 18.34%)p 3.01( 55.14%)d 1.45( 26.52%) 0.0000 -0.0034 0.4271 0.0311 -0.0216 -0.6365 0.0125 0.3675 0.0100 -0.1025 0.3261 -0.0479 -0.2563 -0.0474 0.1479 0.0274 -0.1883 0.0277 -0.1566 -0.0723 180. (0.00128) RY*( 2) N 8 s( 0.00%)p 1.00( 77.65%)d 0.29( 22.35%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0006 0.4406 -0.0010 0.7632 0.0000 -0.0002 0.1133 -0.0473 0.2002 0.0270 0.3467 0.0469 0.1962 -0.0819 0.0000 -0.0000 181. (0.00101) RY*( 3) N 8 s( 6.18%)p13.72( 84.76%)d 1.47( 9.06%) -0.0000 0.0218 0.2392 -0.0639 -0.0190 0.0024 0.0110 -0.0012 -0.0038 0.9204 0.0257 -0.0598 -0.0880 0.0782 0.0510 -0.0452 -0.0147 0.0345 0.2286 0.1193 182. (0.00053) RY*( 4) N 8 s( 45.00%)p 0.61( 27.63%)d 0.61( 27.38%) -0.0000 0.0135 0.6699 -0.0313 0.0147 0.4513 -0.0085 -0.2605 -0.0152 -0.0651 0.1062 -0.0729 0.0860 -0.1715 -0.0496 0.0990 -0.0613 0.0421 -0.4342 0.1184 183. (0.00031) RY*( 5) N 8 s( 0.00%)p 1.00( 5.35%)d17.69( 94.65%) -0.0000 -0.0000 0.0000 -0.0000 0.0062 -0.1155 0.0107 -0.2000 0.0000 -0.0001 0.2843 0.2395 0.1842 -0.2540 0.3190 -0.4399 0.4924 0.4148 0.0000 0.0000 184. (0.00026) RY*( 6) N 8 s( 0.00%)p 1.00( 10.60%)d 8.43( 89.40%) -0.0000 -0.0000 0.0000 -0.0000 0.0052 -0.1628 0.0090 -0.2818 0.0000 -0.0001 -0.1624 -0.1808 0.4052 0.0158 0.7019 0.0273 -0.2812 -0.3131 -0.0000 0.0000 185. (0.00016) RY*( 7) N 8 s( 2.59%)p 0.27( 0.69%)d37.32( 96.71%) 0.0000 -0.0156 0.0330 0.1568 -0.0064 0.0402 0.0037 -0.0232 -0.0106 -0.0681 -0.3043 0.3215 -0.5296 0.2095 0.3057 -0.1210 0.1758 -0.1857 -0.1826 0.4899 186. (0.00008) RY*( 8) N 8 s( 20.91%)p 0.25( 5.18%)d 3.53( 73.90%) 187. (0.00004) RY*( 9) N 8 s( 2.57%)p 1.03( 2.66%)d36.85( 94.77%) 188. (0.00004) RY*(10) N 8 s( 4.67%)p 2.65( 12.39%)d17.74( 82.94%) 189. (0.00004) RY*(11) N 8 s( 3.71%)p 1.14( 4.21%)d24.84( 92.08%) 190. (0.00004) RY*(12) N 8 s( 28.50%)p 0.21( 5.95%)d 2.30( 65.56%) 191. (0.00002) RY*(13) N 8 s( 3.83%)p 1.47( 5.64%)d23.61( 90.52%) 192. (0.00001) RY*(14) N 8 s( 63.78%)p 0.02( 1.50%)d 0.54( 34.73%) 193. (0.00000) RY*(15) N 8 s( 0.12%)p 7.30( 0.88%)d99.99( 99.00%) 194. (0.00080) RY*( 1) N 9 s( 0.00%)p 1.00( 45.57%)d 1.19( 54.43%) 0.0000 0.0000 0.0000 0.0000 0.0092 0.6750 0.0000 0.0000 -0.0000 -0.0000 0.3953 0.2878 0.5289 0.1599 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 195. (0.00080) RY*( 2) N 9 s( 0.00%)p 1.00( 45.57%)d 1.19( 54.43%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0092 0.6750 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5289 0.1599 0.3953 0.2878 -0.0000 0.0000 196. (0.00071) RY*( 3) N 9 s( 7.98%)p 9.08( 72.44%)d 2.45( 19.58%) 0.0000 0.0106 0.2241 0.1716 -0.0000 -0.0000 0.0000 0.0000 -0.0357 -0.8503 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.4046 -0.1793 197. (0.00035) RY*( 4) N 9 s( 0.00%)p 1.00( 18.09%)d 4.53( 81.91%) 0.0000 0.0000 -0.0000 0.0000 -0.0107 -0.4252 -0.0000 -0.0000 -0.0000 0.0000 0.5314 0.6902 -0.1790 -0.1682 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 198. (0.00035) RY*( 5) N 9 s( 0.00%)p 1.00( 18.09%)d 4.53( 81.91%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0107 -0.4252 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.1790 -0.1682 0.5314 0.6902 -0.0000 0.0000 199. (0.00012) RY*( 6) N 9 s( 88.56%)p 0.12( 10.37%)d 0.01( 1.07%) 0.0000 -0.0014 0.9277 0.1582 -0.0000 -0.0000 0.0000 -0.0000 0.0165 0.3216 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.1026 0.0140 200. (0.00006) RY*( 7) N 9 s( 11.68%)p 1.00( 11.69%)d 6.56( 76.63%) 201. (0.00004) RY*( 8) N 9 s( 0.00%)p 1.00( 34.32%)d 1.91( 65.68%) 202. (0.00004) RY*( 9) N 9 s( 0.00%)p 1.00( 34.32%)d 1.91( 65.68%) 203. (0.00003) RY*(10) N 9 s( 12.60%)p 0.40( 5.04%)d 6.54( 82.36%) 204. (0.00001) RY*(11) N 9 s( 0.00%)p 1.00( 1.80%)d54.46( 98.20%) 205. (0.00000) RY*(12) N 9 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 206. (0.00000) RY*(13) N 9 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 207. (0.00001) RY*(14) N 9 s( 0.00%)p 1.00( 1.79%)d54.90( 98.21%) 208. (0.00001) RY*(15) N 9 s( 79.19%)p 0.01( 0.72%)d 0.25( 20.09%) 209. (0.00828) RY*( 1) C 10 s( 1.72%)p46.19( 79.41%)d10.98( 18.87%) -0.0000 -0.0356 -0.0374 0.1205 -0.0000 -0.0000 0.0477 0.3914 0.0152 -0.7990 -0.0000 -0.0000 0.0000 0.0000 0.3948 -0.0799 -0.0202 -0.0127 0.1458 0.0678 210. (0.00529) RY*( 2) C 10 s( 0.00%)p 1.00( 84.53%)d 0.18( 15.47%) 0.0000 -0.0000 -0.0001 -0.0000 -0.0536 0.9178 -0.0000 0.0001 -0.0000 0.0000 -0.1769 0.0784 0.1508 -0.3075 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 211. (0.00379) RY*( 3) C 10 s( 20.94%)p 3.15( 65.93%)d 0.63( 13.13%) -0.0000 0.0524 0.4532 0.0352 -0.0000 0.0001 0.0765 -0.7346 0.0364 -0.3355 -0.0000 -0.0000 0.0000 -0.0000 -0.0065 0.0124 0.2281 0.1336 0.2182 0.1164 212. (0.00300) RY*( 4) C 10 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 0.0000 -0.0000 -0.0000 0.0000 -0.0282 -0.0381 -0.0000 0.0000 -0.0000 0.0000 0.6396 -0.4182 0.5659 -0.3058 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 213. (0.00230) RY*( 5) C 10 s( 45.86%)p 0.30( 13.70%)d 0.88( 40.44%) 0.0000 0.0261 0.6762 0.0275 0.0000 0.0000 0.0475 0.2746 -0.0704 0.2331 0.0000 0.0000 -0.0000 -0.0000 0.4091 -0.0987 0.1926 0.1921 -0.3699 -0.1281 214. (0.00183) RY*( 6) C 10 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0092 -0.0000 0.0000 -0.0000 0.0000 -0.4896 -0.2334 0.6607 0.5189 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 215. (0.00094) RY*( 7) C 10 s( 1.72%)p 8.75( 15.07%)d48.32( 83.21%) -0.0000 -0.0118 0.1053 0.0774 -0.0000 0.0000 0.0361 0.2587 -0.0171 -0.2867 -0.0000 -0.0000 0.0000 -0.0000 -0.7447 -0.1384 0.4043 0.1110 -0.2808 -0.0606 216. (0.00065) RY*( 8) C 10 s( 10.49%)p 1.72( 18.03%)d 6.81( 71.47%) 0.0000 0.0007 0.2962 0.1311 0.0000 0.0000 0.0022 0.3306 -0.0254 0.2654 0.0000 -0.0000 -0.0000 -0.0000 -0.1706 -0.2390 0.0484 -0.0694 0.7320 0.2925 217. (0.00040) RY*( 9) C 10 s( 0.00%)p 1.00( 9.33%)d 9.72( 90.67%) -0.0000 -0.0000 0.0000 -0.0000 0.0161 0.3050 0.0000 0.0000 0.0000 -0.0000 0.5641 0.3546 0.0133 0.6802 -0.0001 0.0000 -0.0002 0.0002 -0.0002 0.0005 218. (0.00038) RY*(10) C 10 s( 0.72%)p 0.41( 0.30%)d99.99( 98.99%) 0.0000 0.0050 -0.0073 0.0843 0.0000 0.0002 -0.0294 -0.0285 -0.0354 0.0055 0.0003 0.0002 0.0000 0.0004 0.0583 0.0070 0.2976 -0.3736 0.2869 -0.8222 219. (0.00028) RY*(11) C 10 s( 16.47%)p 0.16( 2.56%)d 4.92( 80.97%) 0.0000 -0.0007 -0.2068 0.3492 -0.0000 -0.0000 -0.0158 0.0995 0.0006 0.1243 -0.0000 0.0001 0.0000 -0.0001 0.1307 0.6613 0.5083 0.2469 0.1041 0.1585 220. (0.00015) RY*(12) C 10 s( 18.01%)p 0.22( 3.98%)d 4.33( 78.01%) 0.0000 -0.0015 0.4231 -0.0322 -0.0000 -0.0001 0.0349 0.1429 -0.0251 -0.1325 -0.0001 0.0003 0.0002 -0.0002 -0.2526 0.6635 -0.4715 -0.2120 0.0226 -0.0918 221. (0.00012) RY*(13) C 10 s( 0.00%)p 1.00( 6.21%)d15.11( 93.79%) -0.0000 -0.0000 0.0002 0.0002 0.0221 0.2482 0.0000 0.0000 -0.0000 -0.0001 0.0412 -0.7992 -0.4681 0.2798 -0.0001 0.0003 -0.0002 -0.0001 -0.0000 -0.0000 222. (0.00010) RY*(14) C 10 s( 82.90%)p 0.02( 1.99%)d 0.18( 15.12%) 0.0000 0.0027 0.0128 0.9104 -0.0000 -0.0000 -0.0084 -0.1334 0.0020 0.0450 -0.0000 0.0001 0.0001 -0.0001 -0.0375 -0.1704 -0.2798 -0.1097 -0.1734 -0.0176 223. (0.00002) RY*(15) C 10 s( 0.48%)p 0.29( 0.14%)d99.99( 99.38%) 224. (0.00396) RY*( 1) C 11 s( 1.97%)p48.22( 94.94%)d 1.57( 3.09%) -0.0000 -0.0143 0.1047 -0.0923 -0.0000 -0.0000 0.0109 -0.2420 -0.0117 -0.9437 0.0000 0.0000 -0.0000 -0.0000 -0.0294 0.1026 0.0539 -0.0812 -0.0989 -0.0167 225. (0.00288) RY*( 2) C 11 s( 21.06%)p 3.50( 73.73%)d 0.25( 5.21%) 0.0000 0.0067 0.4584 0.0221 -0.0000 -0.0000 -0.0457 0.8429 0.0111 -0.1571 0.0000 0.0000 -0.0000 -0.0000 0.1506 -0.0187 0.1575 -0.0358 -0.0539 -0.0040 226. (0.00220) RY*( 3) C 11 s( 0.00%)p 1.00( 72.84%)d 0.37( 27.16%) 0.0000 -0.0000 0.0000 0.0000 0.0224 0.8532 -0.0000 0.0000 -0.0000 -0.0000 -0.2686 -0.3731 -0.0053 0.2452 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 227. (0.00114) RY*( 4) C 11 s( 65.43%)p 0.35( 23.18%)d 0.17( 11.39%) -0.0000 0.0104 0.8014 0.1095 0.0000 0.0000 0.0355 -0.4227 0.0193 0.2269 0.0000 -0.0000 0.0000 0.0000 -0.0540 0.0344 0.1116 -0.1138 -0.2114 0.1992 228. (0.00059) RY*( 5) C 11 s( 0.00%)p 1.00( 19.52%)d 4.12( 80.48%) 0.0000 0.0000 -0.0000 -0.0000 -0.0003 0.4418 -0.0000 0.0000 0.0000 -0.0000 0.8004 0.3953 -0.0656 -0.0601 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 229. (0.00030) RY*( 6) C 11 s( 7.41%)p 0.19( 1.38%)d12.31( 91.21%) -0.0000 -0.0119 0.2192 -0.1609 0.0000 -0.0000 0.0212 0.1114 -0.0027 -0.0313 -0.0000 0.0000 -0.0000 -0.0000 -0.5398 0.3031 -0.5010 0.4796 0.2113 0.0559 230. (0.00018) RY*( 7) C 11 s( 14.15%)p 0.10( 1.44%)d 5.96( 84.41%) -0.0000 0.0019 -0.1547 0.3429 -0.0000 -0.0000 0.0139 0.0764 0.0018 -0.0915 0.0000 -0.0000 0.0000 0.0000 -0.5171 -0.3121 0.4310 0.1363 0.0683 0.5199 231. (0.00005) RY*( 8) C 11 s( 0.00%)p 1.00( 4.59%)d20.78( 95.41%) 232. (0.00006) RY*( 9) C 11 s( 22.96%)p 0.06( 1.28%)d 3.30( 75.76%) 233. (0.00003) RY*(10) C 11 s( 47.49%)p 0.01( 0.25%)d 1.10( 52.26%) 234. (0.00004) RY*(11) C 11 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 235. (0.00001) RY*(12) C 11 s( 0.00%)p 1.00( 2.93%)d33.11( 97.07%) 236. (0.00002) RY*(13) C 11 s( 0.93%)p 2.06( 1.91%)d99.99( 97.17%) 237. (0.00001) RY*(14) C 11 s( 16.04%)p 0.05( 0.87%)d 5.18( 83.09%) 238. (0.00002) RY*(15) C 11 s( 2.61%)p 0.51( 1.34%)d36.80( 96.05%) 239. (0.00062) RY*( 1) H 12 s( 67.81%)p 0.47( 32.19%) 0.0053 0.8235 -0.0000 -0.0000 -0.3873 0.2845 -0.1691 0.2497 240. (0.00042) RY*( 2) H 12 s( 30.48%)p 2.28( 69.52%) -0.0048 0.5521 -0.0000 -0.0000 0.4256 -0.5901 0.1865 -0.3619 241. (0.00029) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.6988 0.7153 0.0000 -0.0000 -0.0000 0.0000 242. (0.00016) RY*( 4) H 12 s( 0.03%)p99.99( 99.97%) 0.0127 -0.0101 -0.0000 -0.0000 0.4255 -0.2932 -0.3953 0.7593 243. (0.00005) RY*( 5) H 12 s( 0.00%)p 1.00(100.00%) 244. (0.00002) RY*( 6) H 12 s( 0.22%)p99.99( 99.78%) 245. (0.00002) RY*( 7) H 12 s( 1.61%)p61.17( 98.39%) 246. (0.00380) RY*( 1) C 13 s( 10.88%)p 7.53( 81.95%)d 0.66( 7.16%) -0.0000 -0.0139 0.3206 0.0763 -0.0000 -0.0000 0.0072 0.8951 -0.0130 0.1344 0.0000 -0.0000 0.0000 0.0000 -0.0373 0.1053 0.1597 0.0739 -0.0296 0.1653 247. (0.00254) RY*( 2) C 13 s( 3.74%)p24.41( 91.27%)d 1.34( 4.99%) 0.0000 0.0085 0.1929 0.0106 -0.0000 -0.0000 -0.0041 0.0636 0.0693 -0.9507 0.0000 0.0000 -0.0000 0.0000 0.1819 -0.0404 0.0696 0.0542 -0.0846 0.0160 248. (0.00209) RY*( 3) C 13 s( 0.00%)p 1.00( 87.83%)d 0.14( 12.17%) -0.0000 -0.0000 -0.0000 -0.0000 0.0314 0.9367 0.0000 0.0000 0.0000 -0.0000 -0.0264 -0.1838 0.2309 0.1840 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 249. (0.00100) RY*( 4) C 13 s( 66.12%)p 0.25( 16.75%)d 0.26( 17.13%) 0.0000 0.0193 0.8122 -0.0336 0.0000 0.0000 -0.0256 -0.3713 -0.0070 0.1700 -0.0000 -0.0000 0.0000 0.0000 0.0265 -0.0307 0.3600 -0.1753 -0.0784 0.0570 250. (0.00071) RY*( 5) C 13 s( 0.00%)p 1.00( 9.59%)d 9.43( 90.41%) -0.0000 0.0000 -0.0000 0.0000 0.0064 -0.3095 -0.0000 -0.0000 -0.0000 0.0000 0.0594 -0.0997 0.8411 0.4281 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 251. (0.00029) RY*( 6) C 13 s( 11.87%)p 0.09( 1.05%)d 7.34( 87.09%) -0.0000 -0.0087 0.3341 -0.0833 -0.0000 -0.0000 0.0035 0.0368 -0.0171 -0.0938 0.0000 -0.0000 -0.0000 0.0000 -0.5248 0.0845 -0.3928 0.1690 0.3312 -0.5439 252. (0.00014) RY*( 7) C 13 s( 16.63%)p 0.12( 2.01%)d 4.89( 81.36%) -0.0000 0.0001 -0.1953 0.3579 0.0000 0.0000 -0.0013 0.0264 -0.0232 -0.1373 -0.0000 0.0000 0.0000 -0.0000 -0.4183 0.3217 0.3309 -0.6255 -0.0708 -0.1715 253. (0.00005) RY*( 8) C 13 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 254. (0.00002) RY*( 9) C 13 s( 0.00%)p 1.00( 2.24%)d43.68( 97.76%) 255. (0.00002) RY*(10) C 13 s( 2.72%)p 0.33( 0.90%)d35.40( 96.38%) 256. (0.00001) RY*(11) C 13 s( 81.02%)p 0.01( 0.95%)d 0.22( 18.03%) 257. (0.00001) RY*(12) C 13 s( 0.78%)p 0.23( 0.18%)d99.99( 99.04%) 258. (0.00001) RY*(13) C 13 s( 6.08%)p 0.37( 2.26%)d15.07( 91.65%) 259. (0.00001) RY*(14) C 13 s( 0.27%)p11.23( 2.98%)d99.99( 96.75%) 260. (0.00000) RY*(15) C 13 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 261. (0.00053) RY*( 1) H 14 s( 10.72%)p 8.33( 89.28%) 0.0050 0.3274 -0.0000 -0.0000 0.1340 -0.3610 0.4966 -0.7056 262. (0.00038) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.8474 0.5309 0.0000 -0.0000 -0.0000 0.0000 263. (0.00030) RY*( 3) H 14 s( 80.88%)p 0.24( 19.12%) 0.0057 0.8993 -0.0001 -0.0000 0.1087 -0.1129 -0.1942 0.3591 264. (0.00015) RY*( 4) H 14 s( 7.68%)p12.02( 92.32%) -0.0155 0.2768 -0.0000 -0.0000 -0.3979 0.8119 0.2793 -0.1661 265. (0.00005) RY*( 5) H 14 s( 0.17%)p99.99( 99.83%) 266. (0.00003) RY*( 6) H 14 s( 0.00%)p 1.00(100.00%) 267. (0.00001) RY*( 7) H 14 s( 0.73%)p99.99( 99.27%) 268. (0.00828) RY*( 1) C 15 s( 1.72%)p46.19( 79.41%)d10.98( 18.87%) -0.0000 -0.0356 -0.0374 0.1205 -0.0413 -0.3390 -0.0239 -0.1957 0.0152 -0.7990 0.0175 0.0110 -0.3420 0.0692 -0.1974 0.0399 0.0101 0.0064 0.1458 0.0678 269. (0.00529) RY*( 2) C 15 s( 0.00%)p 1.00( 84.53%)d 0.18( 15.47%) 0.0000 -0.0000 -0.0001 -0.0000 0.0268 -0.4590 -0.0464 0.7948 -0.0000 0.0000 0.0885 -0.0392 -0.0754 0.1537 0.1306 -0.2663 -0.1531 0.0679 -0.0000 -0.0000 270. (0.00379) RY*( 3) C 15 s( 20.94%)p 3.15( 65.93%)d 0.63( 13.13%) -0.0000 0.0524 0.4532 0.0352 -0.0662 0.6361 -0.0382 0.3674 0.0364 -0.3355 -0.1976 -0.1157 0.0056 -0.0107 0.0033 -0.0062 -0.1141 -0.0668 0.2182 0.1164 271. (0.00300) RY*( 4) C 15 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 0.0000 -0.0000 -0.0000 0.0000 0.0141 0.0191 -0.0244 -0.0330 -0.0000 0.0000 -0.3198 0.2091 -0.2830 0.1529 0.4901 -0.2648 0.5539 -0.3622 -0.0000 -0.0000 272. (0.00230) RY*( 5) C 15 s( 45.86%)p 0.30( 13.70%)d 0.88( 40.44%) 0.0000 0.0261 0.6762 0.0275 -0.0411 -0.2378 -0.0238 -0.1373 -0.0704 0.2331 -0.1668 -0.1664 -0.3543 0.0855 -0.2046 0.0494 -0.0963 -0.0960 -0.3699 -0.1281 273. (0.00183) RY*( 6) C 15 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0046 0.0001 -0.0080 -0.0000 0.0000 0.2448 0.1167 -0.3304 -0.2594 0.5722 0.4493 -0.4240 -0.2021 0.0000 0.0000 274. (0.00094) RY*( 7) C 15 s( 1.72%)p 8.75( 15.07%)d48.32( 83.21%) -0.0000 -0.0118 0.1053 0.0774 -0.0312 -0.2241 -0.0180 -0.1294 -0.0171 -0.2867 -0.3501 -0.0961 0.6449 0.1199 0.3724 0.0692 -0.2022 -0.0555 -0.2808 -0.0606 275. (0.00065) RY*( 8) C 15 s( 10.49%)p 1.72( 18.03%)d 6.81( 71.47%) 0.0000 0.0007 0.2962 0.1311 -0.0019 -0.2863 -0.0011 -0.1653 -0.0254 0.2654 -0.0419 0.0601 0.1477 0.2070 0.0853 0.1195 -0.0242 0.0347 0.7320 0.2925 276. (0.00040) RY*( 9) C 15 s( 0.00%)p 1.00( 9.33%)d 9.72( 90.67%) -0.0000 -0.0000 0.0000 -0.0000 -0.0081 -0.1525 0.0140 0.2641 0.0000 -0.0000 -0.2819 -0.1775 -0.0066 -0.3401 0.0116 0.5890 0.4886 0.3069 -0.0002 0.0005 277. (0.00038) RY*(10) C 15 s( 0.72%)p 0.41( 0.30%)d99.99( 98.99%) 0.0000 0.0050 -0.0073 0.0843 0.0255 0.0246 0.0147 0.0144 -0.0354 0.0055 -0.2579 0.3235 -0.0505 -0.0062 -0.0291 -0.0032 -0.1485 0.1870 0.2869 -0.8222 278. (0.00028) RY*(11) C 15 s( 16.47%)p 0.16( 2.56%)d 4.92( 80.97%) 0.0000 -0.0007 -0.2068 0.3492 0.0137 -0.0861 0.0079 -0.0497 0.0006 0.1243 -0.4402 -0.2138 -0.1132 -0.5727 -0.0653 -0.3307 -0.2542 -0.1234 0.1041 0.1585 279. (0.00015) RY*(12) C 15 s( 18.01%)p 0.22( 3.98%)d 4.33( 78.01%) 0.0000 -0.0015 0.4231 -0.0322 -0.0302 -0.1237 -0.0174 -0.0716 -0.0251 -0.1325 0.4083 0.1834 0.2186 -0.5745 0.1265 -0.3319 0.2357 0.1063 0.0226 -0.0918 280. (0.00012) RY*(13) C 15 s( 0.00%)p 1.00( 6.21%)d15.11( 93.79%) -0.0000 -0.0000 0.0002 0.0002 -0.0110 -0.1241 0.0191 0.2149 -0.0000 -0.0001 -0.0204 0.3997 0.2341 -0.1402 -0.4053 0.2422 0.0358 -0.6921 -0.0000 -0.0000 281. (0.00010) RY*(14) C 15 s( 82.90%)p 0.02( 1.99%)d 0.18( 15.12%) 0.0000 0.0027 0.0128 0.9104 0.0072 0.1155 0.0042 0.0666 0.0020 0.0450 0.2423 0.0950 0.0324 0.1476 0.0188 0.0851 0.1399 0.0550 -0.1734 -0.0176 282. (0.00002) RY*(15) C 15 s( 0.48%)p 0.29( 0.14%)d99.99( 99.38%) 283. (0.00396) RY*( 1) C 16 s( 1.97%)p48.22( 94.94%)d 1.57( 3.09%) -0.0000 -0.0143 0.1047 -0.0923 -0.0094 0.2096 -0.0054 0.1210 -0.0117 -0.9437 -0.0467 0.0703 0.0255 -0.0888 0.0147 -0.0513 -0.0269 0.0406 -0.0989 -0.0167 284. (0.00288) RY*( 2) C 16 s( 21.06%)p 3.50( 73.73%)d 0.25( 5.21%) 0.0000 0.0067 0.4584 0.0221 0.0396 -0.7299 0.0228 -0.4215 0.0111 -0.1571 -0.1364 0.0310 -0.1304 0.0162 -0.0753 0.0093 -0.0788 0.0179 -0.0539 -0.0040 285. (0.00220) RY*( 3) C 16 s( 0.00%)p 1.00( 72.84%)d 0.37( 27.16%) 0.0000 -0.0000 0.0000 0.0000 -0.0112 -0.4266 0.0194 0.7389 -0.0000 -0.0000 0.1343 0.1866 0.0026 -0.1226 -0.0046 0.2124 -0.2327 -0.3232 0.0000 0.0000 286. (0.00114) RY*( 4) C 16 s( 65.43%)p 0.35( 23.18%)d 0.17( 11.39%) -0.0000 0.0104 0.8014 0.1095 -0.0308 0.3661 -0.0178 0.2114 0.0193 0.2269 -0.0967 0.0986 0.0468 -0.0298 0.0270 -0.0172 -0.0558 0.0569 -0.2114 0.1992 287. (0.00059) RY*( 5) C 16 s( 0.00%)p 1.00( 19.52%)d 4.12( 80.48%) 0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.2209 -0.0003 0.3826 0.0000 -0.0000 -0.4002 -0.1977 0.0328 0.0301 -0.0568 -0.0521 0.6931 0.3424 0.0000 0.0000 288. (0.00030) RY*( 6) C 16 s( 7.41%)p 0.19( 1.38%)d12.31( 91.21%) -0.0000 -0.0119 0.2192 -0.1609 -0.0183 -0.0965 -0.0106 -0.0557 -0.0027 -0.0313 0.4339 -0.4153 0.4675 -0.2625 0.2699 -0.1516 0.2505 -0.2398 0.2113 0.0559 289. (0.00018) RY*( 7) C 16 s( 14.15%)p 0.10( 1.44%)d 5.96( 84.41%) -0.0000 0.0019 -0.1547 0.3429 -0.0121 -0.0661 -0.0070 -0.0382 0.0018 -0.0915 -0.3732 -0.1180 0.4478 0.2703 0.2585 0.1561 -0.2155 -0.0682 0.0683 0.5199 290. (0.00006) RY*( 8) C 16 s( 21.08%)p 0.07( 1.55%)d 3.67( 77.37%) 291. (0.00006) RY*( 9) C 16 s( 1.88%)p 2.29( 4.32%)d49.81( 93.80%) 292. (0.00004) RY*(10) C 16 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 293. (0.00002) RY*(11) C 16 s( 44.37%)p 0.02( 0.72%)d 1.24( 54.91%) 294. (0.00002) RY*(12) C 16 s( 0.99%)p 2.37( 2.36%)d97.34( 96.65%) 295. (0.00002) RY*(13) C 16 s( 1.65%)p 0.59( 0.97%)d58.91( 97.37%) 296. (0.00001) RY*(14) C 16 s( 19.92%)p 0.03( 0.53%)d 3.99( 79.55%) 297. (0.00001) RY*(15) C 16 s( 0.13%)p20.82( 2.71%)d99.99( 97.16%) 298. (0.00062) RY*( 1) H 17 s( 67.81%)p 0.47( 32.19%) 0.0053 0.8235 0.3354 -0.2464 0.1936 -0.1422 -0.1691 0.2497 299. (0.00042) RY*( 2) H 17 s( 30.48%)p 2.28( 69.52%) -0.0048 0.5521 -0.3686 0.5111 -0.2128 0.2950 0.1865 -0.3619 300. (0.00029) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.3494 -0.3576 0.6052 0.6195 -0.0000 0.0000 301. (0.00016) RY*( 4) H 17 s( 0.03%)p99.99( 99.97%) 0.0127 -0.0101 -0.3685 0.2539 -0.2128 0.1466 -0.3953 0.7593 302. (0.00005) RY*( 5) H 17 s( 0.00%)p 1.00(100.00%) 303. (0.00002) RY*( 6) H 17 s( 0.22%)p99.99( 99.78%) 304. (0.00002) RY*( 7) H 17 s( 1.61%)p61.09( 98.39%) 305. (0.00380) RY*( 1) C 18 s( 10.88%)p 7.53( 81.95%)d 0.66( 7.16%) -0.0000 -0.0139 0.3206 0.0763 -0.0062 -0.7752 -0.0036 -0.4476 -0.0130 0.1344 -0.1383 -0.0640 0.0323 -0.0912 0.0187 -0.0527 -0.0798 -0.0369 -0.0296 0.1653 306. (0.00254) RY*( 2) C 18 s( 3.74%)p24.41( 91.27%)d 1.34( 4.99%) 0.0000 0.0085 0.1929 0.0106 0.0036 -0.0551 0.0021 -0.0318 0.0693 -0.9507 -0.0602 -0.0469 -0.1576 0.0350 -0.0910 0.0202 -0.0348 -0.0271 -0.0846 0.0160 307. (0.00209) RY*( 3) C 18 s( 0.00%)p 1.00( 87.83%)d 0.14( 12.17%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0157 -0.4684 0.0272 0.8112 0.0000 -0.0000 0.0132 0.0919 -0.1155 -0.0920 0.2000 0.1594 -0.0228 -0.1592 0.0000 -0.0000 308. (0.00100) RY*( 4) C 18 s( 66.12%)p 0.25( 16.75%)d 0.26( 17.13%) 0.0000 0.0193 0.8122 -0.0336 0.0222 0.3216 0.0128 0.1857 -0.0070 0.1700 -0.3117 0.1518 -0.0229 0.0266 -0.0132 0.0153 -0.1800 0.0876 -0.0784 0.0570 309. (0.00071) RY*( 5) C 18 s( 0.00%)p 1.00( 9.59%)d 9.43( 90.41%) -0.0000 0.0000 -0.0000 0.0000 -0.0032 0.1548 0.0055 -0.2681 -0.0000 0.0000 -0.0297 0.0498 -0.4205 -0.2141 0.7284 0.3708 0.0515 -0.0864 0.0000 0.0000 310. (0.00029) RY*( 6) C 18 s( 11.87%)p 0.09( 1.05%)d 7.34( 87.09%) -0.0000 -0.0087 0.3341 -0.0833 -0.0030 -0.0319 -0.0017 -0.0184 -0.0171 -0.0938 0.3401 -0.1463 0.4545 -0.0731 0.2624 -0.0422 0.1964 -0.0845 0.3312 -0.5439 311. (0.00014) RY*( 7) C 18 s( 16.63%)p 0.12( 2.01%)d 4.89( 81.36%) -0.0000 0.0001 -0.1953 0.3579 0.0011 -0.0229 0.0007 -0.0132 -0.0232 -0.1373 -0.2866 0.5417 0.3622 -0.2786 0.2092 -0.1609 -0.1655 0.3128 -0.0708 -0.1715 312. (0.00005) RY*( 8) C 18 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 313. (0.00002) RY*( 9) C 18 s( 2.16%)p 0.65( 1.41%)d44.66( 96.43%) 314. (0.00002) RY*(10) C 18 s( 3.10%)p 0.83( 2.56%)d30.45( 94.34%) 315. (0.00002) RY*(11) C 18 s( 71.14%)p 0.03( 2.20%)d 0.37( 26.66%) 316. (0.00002) RY*(12) C 18 s( 0.44%)p 0.54( 0.24%)d99.99( 99.33%) 317. (0.00001) RY*(13) C 18 s( 7.56%)p 0.02( 0.14%)d12.21( 92.30%) 318. (0.00001) RY*(14) C 18 s( 6.30%)p 0.47( 2.93%)d14.41( 90.77%) 319. (0.00000) RY*(15) C 18 s( 0.18%)p 0.95( 0.17%)d99.99( 99.65%) 320. (0.00828) RY*( 1) C 19 s( 1.72%)p46.19( 79.41%)d10.98( 18.87%) -0.0000 -0.0356 -0.0374 0.1205 0.0413 0.3390 -0.0238 -0.1957 0.0152 -0.7990 -0.0175 -0.0110 0.3419 -0.0692 -0.1974 0.0399 0.0101 0.0064 0.1458 0.0678 321. (0.00529) RY*( 2) C 19 s( 0.00%)p 1.00( 84.53%)d 0.18( 15.47%) 0.0000 0.0000 0.0001 0.0000 -0.0268 0.4589 -0.0464 0.7949 0.0000 -0.0000 -0.0884 0.0392 0.0754 -0.1537 0.1306 -0.2663 -0.1532 0.0679 0.0000 0.0000 322. (0.00379) RY*( 3) C 19 s( 20.94%)p 3.15( 65.93%)d 0.63( 13.13%) 0.0000 0.0524 0.4532 0.0352 0.0662 -0.6362 -0.0382 0.3672 0.0364 -0.3355 0.1976 0.1157 -0.0057 0.0107 0.0032 -0.0062 -0.1141 -0.0668 0.2182 0.1164 323. (0.00300) RY*( 4) C 19 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 0.0000 0.0000 0.0000 -0.0000 -0.0141 -0.0191 -0.0244 -0.0330 0.0000 -0.0000 0.3198 -0.2091 0.2829 -0.1529 0.4901 -0.2648 0.5539 -0.3621 0.0000 0.0000 324. (0.00230) RY*( 5) C 19 s( 45.86%)p 0.30( 13.70%)d 0.88( 40.44%) 0.0000 0.0261 0.6762 0.0275 0.0411 0.2378 -0.0238 -0.1373 -0.0704 0.2331 0.1668 0.1664 0.3543 -0.0855 -0.2045 0.0494 -0.0963 -0.0961 -0.3699 -0.1281 325. (0.00183) RY*( 6) C 19 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0046 0.0001 -0.0079 0.0000 -0.0000 -0.2448 -0.1167 0.3303 0.2594 0.5722 0.4493 -0.4240 -0.2021 -0.0000 -0.0000 326. (0.00094) RY*( 7) C 19 s( 1.72%)p 8.75( 15.07%)d48.32( 83.21%) 0.0000 -0.0118 0.1053 0.0774 0.0312 0.2241 -0.0180 -0.1294 -0.0171 -0.2867 0.3502 0.0961 -0.6449 -0.1199 0.3723 0.0692 -0.2021 -0.0555 -0.2808 -0.0606 327. (0.00065) RY*( 8) C 19 s( 10.49%)p 1.72( 18.03%)d 6.81( 71.47%) 0.0000 0.0007 0.2962 0.1311 0.0019 0.2863 -0.0011 -0.1653 -0.0254 0.2654 0.0419 -0.0601 -0.1477 -0.2070 0.0853 0.1195 -0.0242 0.0347 0.7320 0.2925 328. (0.00040) RY*( 9) C 19 s( 0.00%)p 1.00( 9.33%)d 9.72( 90.67%) -0.0000 0.0000 -0.0000 0.0000 0.0081 0.1525 0.0140 0.2642 -0.0000 0.0000 0.2822 0.1771 0.0067 0.3401 0.0115 0.5891 0.4884 0.3072 0.0002 -0.0005 329. (0.00038) RY*(10) C 19 s( 0.72%)p 0.41( 0.30%)d99.99( 98.99%) 0.0000 0.0050 -0.0073 0.0843 -0.0255 -0.0248 0.0147 0.0141 -0.0354 0.0055 0.2575 -0.3237 0.0505 0.0058 -0.0292 -0.0038 -0.1491 0.1866 0.2869 -0.8222 330. (0.00028) RY*(11) C 19 s( 16.47%)p 0.16( 2.56%)d 4.92( 80.97%) -0.0000 -0.0007 -0.2068 0.3492 -0.0137 0.0862 0.0079 -0.0497 0.0006 0.1243 0.4402 0.2138 0.1132 0.5727 -0.0654 -0.3306 -0.2541 -0.1235 0.1041 0.1585 331. (0.00015) RY*(12) C 19 s( 18.01%)p 0.22( 3.98%)d 4.33( 78.01%) 0.0000 -0.0015 0.4231 -0.0322 0.0302 0.1238 -0.0174 -0.0713 -0.0251 -0.1325 -0.4083 -0.1837 -0.2188 0.5747 0.1261 -0.3316 0.2358 0.1057 0.0226 -0.0918 332. (0.00012) RY*(13) C 19 s( 0.00%)p 1.00( 6.21%)d15.11( 93.79%) 0.0000 -0.0000 0.0002 0.0002 -0.0110 -0.1240 -0.0191 -0.2149 -0.0000 -0.0001 -0.0208 0.3995 0.2340 -0.1396 0.4055 -0.2425 -0.0356 0.6922 -0.0000 -0.0000 333. (0.00010) RY*(14) C 19 s( 82.90%)p 0.02( 1.99%)d 0.18( 15.12%) -0.0000 0.0027 0.0128 0.9104 -0.0072 -0.1155 0.0042 0.0667 0.0020 0.0450 -0.2423 -0.0951 -0.0325 -0.1475 0.0187 0.0853 0.1399 0.0547 -0.1734 -0.0176 334. (0.00002) RY*(15) C 19 s( 0.48%)p 0.29( 0.14%)d99.99( 99.38%) 335. (0.00396) RY*( 1) C 20 s( 1.97%)p48.22( 94.94%)d 1.57( 3.09%) -0.0000 -0.0143 0.1047 -0.0923 0.0094 -0.2096 -0.0054 0.1210 -0.0117 -0.9437 0.0467 -0.0703 -0.0254 0.0888 0.0147 -0.0513 -0.0269 0.0406 -0.0989 -0.0167 336. (0.00288) RY*( 2) C 20 s( 21.06%)p 3.50( 73.73%)d 0.25( 5.21%) 0.0000 0.0067 0.4584 0.0221 -0.0396 0.7300 0.0228 -0.4214 0.0111 -0.1571 0.1364 -0.0310 0.1304 -0.0162 -0.0753 0.0094 -0.0788 0.0179 -0.0539 -0.0040 337. (0.00220) RY*( 3) C 20 s( 0.00%)p 1.00( 72.84%)d 0.37( 27.16%) -0.0000 0.0000 -0.0000 -0.0000 0.0112 0.4266 0.0194 0.7389 0.0000 0.0000 -0.1343 -0.1866 -0.0026 0.1226 -0.0046 0.2124 -0.2327 -0.3232 -0.0000 -0.0000 338. (0.00114) RY*( 4) C 20 s( 65.43%)p 0.35( 23.18%)d 0.17( 11.39%) -0.0000 0.0104 0.8014 0.1095 0.0308 -0.3661 -0.0178 0.2113 0.0193 0.2269 0.0967 -0.0986 -0.0468 0.0298 0.0270 -0.0172 -0.0558 0.0569 -0.2114 0.1992 339. (0.00059) RY*( 5) C 20 s( 0.00%)p 1.00( 19.52%)d 4.12( 80.48%) -0.0000 -0.0000 0.0000 0.0000 -0.0001 0.2209 -0.0003 0.3826 -0.0000 0.0000 0.4002 0.1977 -0.0328 -0.0301 -0.0568 -0.0521 0.6931 0.3424 -0.0000 -0.0000 340. (0.00030) RY*( 6) C 20 s( 7.41%)p 0.19( 1.38%)d12.31( 91.21%) -0.0000 -0.0119 0.2192 -0.1609 0.0183 0.0965 -0.0106 -0.0557 -0.0027 -0.0313 -0.4339 0.4153 -0.4675 0.2625 0.2699 -0.1516 0.2505 -0.2398 0.2113 0.0559 341. (0.00018) RY*( 7) C 20 s( 14.15%)p 0.10( 1.44%)d 5.96( 84.41%) -0.0000 0.0019 -0.1547 0.3429 0.0121 0.0661 -0.0070 -0.0382 0.0018 -0.0915 0.3732 0.1181 -0.4478 -0.2703 0.2585 0.1561 -0.2155 -0.0681 0.0683 0.5199 342. (0.00006) RY*( 8) C 20 s( 21.08%)p 0.07( 1.55%)d 3.67( 77.37%) 343. (0.00006) RY*( 9) C 20 s( 1.88%)p 2.30( 4.32%)d49.91( 93.80%) 344. (0.00004) RY*(10) C 20 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 345. (0.00002) RY*(11) C 20 s( 44.37%)p 0.02( 0.72%)d 1.24( 54.91%) 346. (0.00002) RY*(12) C 20 s( 0.99%)p 2.37( 2.36%)d97.31( 96.65%) 347. (0.00002) RY*(13) C 20 s( 1.65%)p 0.59( 0.97%)d58.90( 97.37%) 348. (0.00001) RY*(14) C 20 s( 19.92%)p 0.03( 0.53%)d 3.99( 79.55%) 349. (0.00001) RY*(15) C 20 s( 0.13%)p20.85( 2.71%)d99.99( 97.16%) 350. (0.00062) RY*( 1) H 21 s( 67.81%)p 0.47( 32.19%) 0.0053 0.8235 -0.3354 0.2464 0.1936 -0.1422 -0.1691 0.2497 351. (0.00042) RY*( 2) H 21 s( 30.48%)p 2.28( 69.52%) -0.0048 0.5521 0.3686 -0.5110 -0.2128 0.2951 0.1865 -0.3619 352. (0.00029) RY*( 3) H 21 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.3494 0.3577 0.6052 0.6195 0.0000 -0.0000 353. (0.00016) RY*( 4) H 21 s( 0.03%)p99.99( 99.97%) 0.0127 -0.0101 0.3685 -0.2539 -0.2127 0.1466 -0.3953 0.7593 354. (0.00005) RY*( 5) H 21 s( 0.00%)p 1.00(100.00%) 355. (0.00002) RY*( 6) H 21 s( 0.22%)p99.99( 99.78%) 356. (0.00002) RY*( 7) H 21 s( 1.61%)p61.09( 98.39%) 357. (0.00380) RY*( 1) C 22 s( 10.88%)p 7.53( 81.95%)d 0.66( 7.16%) -0.0000 -0.0139 0.3206 0.0763 0.0062 0.7752 -0.0036 -0.4476 -0.0130 0.1344 0.1383 0.0640 -0.0323 0.0912 0.0187 -0.0527 -0.0798 -0.0369 -0.0296 0.1653 358. (0.00254) RY*( 2) C 22 s( 3.74%)p24.41( 91.27%)d 1.34( 4.99%) 0.0000 0.0085 0.1929 0.0106 -0.0036 0.0551 0.0021 -0.0318 0.0693 -0.9507 0.0602 0.0469 0.1576 -0.0350 -0.0910 0.0202 -0.0348 -0.0271 -0.0846 0.0160 359. (0.00209) RY*( 3) C 22 s( 0.00%)p 1.00( 87.83%)d 0.14( 12.17%) 0.0000 0.0000 0.0000 0.0000 0.0157 0.4683 0.0272 0.8112 -0.0000 0.0000 -0.0132 -0.0919 0.1154 0.0920 0.2000 0.1594 -0.0229 -0.1592 -0.0000 0.0000 360. (0.00100) RY*( 4) C 22 s( 66.12%)p 0.25( 16.75%)d 0.26( 17.13%) -0.0000 0.0193 0.8122 -0.0336 -0.0222 -0.3216 0.0128 0.1857 -0.0070 0.1700 0.3117 -0.1518 0.0229 -0.0266 -0.0132 0.0153 -0.1800 0.0876 -0.0784 0.0570 361. (0.00071) RY*( 5) C 22 s( 0.00%)p 1.00( 9.59%)d 9.43( 90.41%) 0.0000 -0.0000 0.0000 -0.0000 0.0032 -0.1548 0.0055 -0.2681 0.0000 -0.0000 0.0297 -0.0499 0.4205 0.2141 0.7284 0.3708 0.0515 -0.0864 -0.0000 -0.0000 362. (0.00029) RY*( 6) C 22 s( 11.87%)p 0.09( 1.05%)d 7.34( 87.09%) -0.0000 -0.0087 0.3341 -0.0833 0.0030 0.0319 -0.0017 -0.0184 -0.0171 -0.0938 -0.3402 0.1463 -0.4545 0.0731 0.2624 -0.0422 0.1964 -0.0845 0.3312 -0.5439 363. (0.00014) RY*( 7) C 22 s( 16.63%)p 0.12( 2.01%)d 4.89( 81.36%) -0.0000 0.0001 -0.1953 0.3579 -0.0011 0.0229 0.0007 -0.0132 -0.0232 -0.1373 0.2866 -0.5417 -0.3623 0.2786 0.2091 -0.1608 -0.1655 0.3127 -0.0708 -0.1715 364. (0.00005) RY*( 8) C 22 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 365. (0.00002) RY*( 9) C 22 s( 2.16%)p 0.65( 1.41%)d44.67( 96.43%) 366. (0.00002) RY*(10) C 22 s( 3.10%)p 0.83( 2.56%)d30.45( 94.34%) 367. (0.00002) RY*(11) C 22 s( 71.14%)p 0.03( 2.20%)d 0.37( 26.66%) 368. (0.00002) RY*(12) C 22 s( 0.44%)p 0.54( 0.24%)d99.99( 99.33%) 369. (0.00001) RY*(13) C 22 s( 7.56%)p 0.02( 0.14%)d12.21( 92.30%) 370. (0.00001) RY*(14) C 22 s( 6.30%)p 0.47( 2.93%)d14.41( 90.77%) 371. (0.00000) RY*(15) C 22 s( 0.18%)p 0.95( 0.17%)d99.99( 99.65%) 372. (0.00053) RY*( 1) H 23 s( 10.72%)p 8.33( 89.28%) 0.0050 0.3274 0.1161 -0.3127 -0.0670 0.1805 0.4966 -0.7056 373. (0.00038) RY*( 2) H 23 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.4237 -0.2655 -0.7339 -0.4598 -0.0000 0.0000 374. (0.00030) RY*( 3) H 23 s( 80.88%)p 0.24( 19.12%) 0.0057 0.8993 0.0942 -0.0978 -0.0542 0.0565 -0.1942 0.3591 375. (0.00015) RY*( 4) H 23 s( 7.68%)p12.02( 92.32%) -0.0155 0.2768 -0.3446 0.7031 0.1990 -0.4060 0.2793 -0.1661 376. (0.00005) RY*( 5) H 23 s( 0.17%)p99.99( 99.83%) 377. (0.00003) RY*( 6) H 23 s( 0.00%)p 1.00(100.00%) 378. (0.00001) RY*( 7) H 23 s( 0.73%)p99.99( 99.27%) 379. (0.00135) RY*( 1) H 24 s( 88.86%)p 0.13( 11.14%) 0.0068 0.9426 0.0000 0.0000 -0.0000 -0.0000 -0.2684 0.1983 380. (0.00056) RY*( 2) H 24 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.9709 -0.2394 -0.0000 -0.0000 -0.0000 -0.0000 381. (0.00056) RY*( 3) H 24 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.9709 -0.2394 -0.0000 -0.0000 382. (0.00026) RY*( 4) H 24 s( 11.06%)p 8.04( 88.94%) -0.0197 0.3320 0.0000 -0.0000 0.0000 0.0000 0.8153 -0.4740 383. (0.00003) RY*( 5) H 24 s( 0.19%)p99.99( 99.81%) 384. (0.00001) RY*( 6) H 24 s( 0.00%)p 1.00(100.00%) 385. (0.00001) RY*( 7) H 24 s( 0.00%)p 1.00(100.00%) 386. (0.00115) RY*( 1) H 25 s( 1.19%)p83.19( 98.81%) 0.0124 0.1083 -0.3665 0.6118 0.2116 -0.3532 0.4064 -0.3806 387. (0.00068) RY*( 2) H 25 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.4992 0.0277 0.8647 0.0480 -0.0000 -0.0000 388. (0.00061) RY*( 3) H 25 s( 87.83%)p 0.14( 12.17%) 0.0158 0.9371 0.1245 -0.1860 -0.0718 0.1074 0.2297 -0.0462 389. (0.00008) RY*( 4) H 25 s( 2.81%)p34.62( 97.19%) 390. (0.00005) RY*( 5) H 25 s( 1.14%)p86.83( 98.86%) 391. (0.00004) RY*( 6) H 25 s( 0.00%)p 1.00(100.00%) 392. (0.00002) RY*( 7) H 25 s( 7.35%)p12.61( 92.65%) 393. (0.00115) RY*( 1) H 26 s( 1.19%)p83.19( 98.81%) 0.0124 0.1083 0.0000 -0.0000 -0.4232 0.7065 0.4064 -0.3806 394. (0.00068) RY*( 2) H 26 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9985 0.0554 0.0000 -0.0000 0.0000 0.0000 395. (0.00061) RY*( 3) H 26 s( 87.83%)p 0.14( 12.17%) 0.0158 0.9371 -0.0000 -0.0000 0.1437 -0.2148 0.2297 -0.0462 396. (0.00008) RY*( 4) H 26 s( 2.81%)p34.62( 97.19%) 397. (0.00005) RY*( 5) H 26 s( 1.14%)p86.83( 98.86%) 398. (0.00004) RY*( 6) H 26 s( 0.00%)p 1.00(100.00%) 399. (0.00002) RY*( 7) H 26 s( 7.35%)p12.61( 92.65%) 400. (0.00115) RY*( 1) H 27 s( 1.19%)p83.19( 98.81%) 0.0124 0.1083 0.3665 -0.6118 0.2116 -0.3532 0.4064 -0.3806 401. (0.00068) RY*( 2) H 27 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4992 -0.0277 0.8647 0.0480 0.0000 0.0000 402. (0.00061) RY*( 3) H 27 s( 87.83%)p 0.14( 12.17%) 0.0158 0.9371 -0.1245 0.1860 -0.0719 0.1074 0.2297 -0.0462 403. (0.00008) RY*( 4) H 27 s( 2.81%)p34.62( 97.19%) 404. (0.00005) RY*( 5) H 27 s( 1.14%)p86.83( 98.86%) 405. (0.00004) RY*( 6) H 27 s( 0.00%)p 1.00(100.00%) 406. (0.00002) RY*( 7) H 27 s( 7.35%)p12.61( 92.65%) 407. (0.00053) RY*( 1) H 28 s( 10.72%)p 8.33( 89.28%) 0.0050 0.3274 -0.1161 0.3127 -0.0670 0.1805 0.4966 -0.7056 408. (0.00038) RY*( 2) H 28 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.4237 -0.2654 0.7339 0.4598 -0.0000 0.0000 409. (0.00030) RY*( 3) H 28 s( 80.88%)p 0.24( 19.12%) 0.0057 0.8993 -0.0940 0.0978 -0.0544 0.0564 -0.1942 0.3591 410. (0.00015) RY*( 4) H 28 s( 7.68%)p12.02( 92.32%) -0.0155 0.2768 0.3446 -0.7031 0.1990 -0.4060 0.2793 -0.1661 411. (0.00005) RY*( 5) H 28 s( 0.17%)p99.99( 99.83%) 412. (0.00003) RY*( 6) H 28 s( 0.00%)p 1.00(100.00%) 413. (0.00001) RY*( 7) H 28 s( 0.73%)p99.99( 99.27%) 414. (0.04064) BD*( 1)Fe 1 - N 9 ( 85.95%) 0.9271*Fe 1 s( 28.78%)p 2.33( 67.01%)d 0.15( 4.21%) f 0.00( 0.01%) 0.0000 0.0000 -0.0006 0.5358 -0.0258 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0003 0.8172 -0.0482 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2002 0.0447 0.0081 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0010 ( 14.05%) -0.3748* N 9 s( 99.80%)p 0.00( 0.17%)d 0.00( 0.02%) -0.0001 0.9990 0.0014 -0.0004 -0.0000 -0.0000 0.0000 -0.0000 0.0412 0.0028 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0147 0.0057 415. (0.07374) BD*( 2)Fe 1 - N 9 ( 44.36%) 0.6660*Fe 1 s( 1.16%)p 7.86( 9.14%)d77.12( 89.67%) f 0.03( 0.03%) 0.0000 0.0000 0.0006 -0.1078 0.0004 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0014 0.3023 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.9469 0.0106 -0.0169 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0020 ( 55.64%) -0.7459* N 9 s( 0.19%)p99.99( 99.58%)d 1.21( 0.23%) -0.0000 -0.0404 -0.0156 0.0039 0.0000 0.0000 -0.0000 0.0000 0.9976 -0.0236 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0478 0.0025 416. (0.06100) BD*( 3)Fe 1 - N 9 ( 62.61%) 0.7913*Fe 1 s( 0.00%)p 1.00( 44.58%)d 1.24( 55.37%) f 0.00( 0.05%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0003 0.6668 0.0347 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.2598 0.0086 0.6968 0.0251 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0212 0.0000 -0.0000 0.0027 0.0000 0.0000 ( 37.39%) -0.6114* N 9 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) -0.0000 0.0000 0.0000 -0.0000 0.9994 0.0029 0.0000 0.0000 -0.0000 0.0000 0.0053 0.0070 -0.0313 0.0081 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 417. (0.06100) BD*( 4)Fe 1 - N 9 ( 62.61%) 0.7913*Fe 1 s( 0.00%)p 1.00( 44.58%)d 1.24( 55.37%) f 0.00( 0.05%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0003 0.6668 0.0347 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6968 0.0251 0.2598 0.0086 -0.0000 0.0000 0.0000 -0.0000 0.0212 0.0027 0.0000 0.0000 -0.0000 ( 37.39%) -0.6114* N 9 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9994 0.0029 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0313 0.0081 0.0053 0.0070 0.0000 -0.0000 418. (0.09202) BD*( 1)Fe 1 - C 10 ( 73.15%) 0.8553*Fe 1 s( 23.34%)p 1.89( 44.05%)d 1.40( 32.59%) f 0.00( 0.01%) -0.0000 -0.0000 0.0005 0.4831 0.0085 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0006 0.6013 -0.0033 0.0000 0.0016 -0.2802 0.0214 -0.0000 0.0000 0.0000 0.0000 -0.4623 -0.0146 -0.3018 -0.0058 -0.1445 0.0056 0.0047 0.0000 0.0047 0.0058 -0.0000 -0.0000 -0.0049 ( 26.85%) -0.5181* C 10 s( 43.65%)p 1.29( 56.33%)d 0.00( 0.02%) -0.0004 0.6589 0.0479 -0.0004 0.0000 0.0000 -0.5550 0.0554 0.5011 -0.0329 0.0000 0.0000 0.0000 0.0000 -0.0039 0.0012 0.0018 0.0038 -0.0120 -0.0058 419. (0.09202) BD*( 1)Fe 1 - C 15 ( 73.15%) 0.8553*Fe 1 s( 23.34%)p 1.89( 44.05%)d 1.40( 32.59%) f 0.00( 0.01%) -0.0000 -0.0000 0.0005 0.4831 0.0085 -0.0000 -0.0005 -0.5207 0.0028 -0.0000 -0.0003 -0.3006 0.0016 0.0000 0.0016 -0.2802 0.0214 0.2614 0.0050 0.4003 0.0127 0.2311 0.0073 0.1509 0.0029 -0.1445 0.0056 0.0047 -0.0040 -0.0023 -0.0029 -0.0051 -0.0000 -0.0049 ( 26.85%) -0.5181* C 15 s( 43.65%)p 1.29( 56.33%)d 0.00( 0.02%) -0.0004 0.6589 0.0479 -0.0004 0.4807 -0.0480 0.2775 -0.0277 0.5011 -0.0329 -0.0016 -0.0033 0.0034 -0.0010 0.0020 -0.0006 -0.0009 -0.0019 -0.0120 -0.0058 420. (0.09202) BD*( 1)Fe 1 - C 19 ( 73.15%) 0.8553*Fe 1 s( 23.34%)p 1.89( 44.05%)d 1.40( 32.59%) f 0.00( 0.01%) -0.0000 -0.0000 0.0005 0.4831 0.0085 0.0000 0.0005 0.5207 -0.0028 -0.0000 -0.0003 -0.3006 0.0016 0.0000 0.0016 -0.2802 0.0214 -0.2614 -0.0050 -0.4003 -0.0127 0.2311 0.0073 0.1509 0.0029 -0.1445 0.0056 0.0047 0.0040 -0.0023 -0.0029 0.0051 -0.0000 -0.0049 ( 26.85%) -0.5181* C 19 s( 43.65%)p 1.29( 56.33%)d 0.00( 0.02%) -0.0004 0.6589 0.0479 -0.0004 -0.4807 0.0480 0.2775 -0.0277 0.5011 -0.0329 0.0016 0.0033 -0.0034 0.0010 0.0019 -0.0006 -0.0009 -0.0019 -0.0120 -0.0058 421. (0.03999) BD*( 1) B 2 - N 3 ( 79.74%) 0.8930* B 2 s( 22.55%)p 3.41( 76.91%)d 0.02( 0.54%) -0.0004 -0.4746 -0.0171 0.0049 -0.0000 0.0000 -0.8131 0.0176 -0.3279 -0.0130 -0.0000 0.0000 -0.0000 0.0000 -0.0490 -0.0092 0.0464 0.0258 0.0099 0.0042 ( 20.26%) -0.4501* N 3 s( 37.57%)p 1.66( 62.38%)d 0.00( 0.05%) 0.0000 -0.6129 -0.0070 -0.0065 -0.0000 0.0000 0.7156 0.0331 0.3325 0.0023 0.0000 -0.0000 0.0000 -0.0000 0.0115 -0.0073 0.0129 0.0056 0.0096 -0.0009 422. (0.03999) BD*( 1) B 2 - N 5 ( 79.74%) 0.8930* B 2 s( 22.55%)p 3.41( 76.91%)d 0.02( 0.54%) 0.0004 0.4746 0.0171 -0.0049 -0.7041 0.0153 -0.4065 0.0088 0.3279 0.0130 0.0402 0.0223 -0.0425 -0.0080 -0.0245 -0.0046 0.0232 0.0129 -0.0099 -0.0042 ( 20.26%) -0.4501* N 5 s( 37.57%)p 1.66( 62.38%)d 0.00( 0.05%) -0.0000 0.6129 0.0070 0.0065 0.6197 0.0286 0.3578 0.0165 -0.3325 -0.0023 0.0112 0.0048 0.0099 -0.0063 0.0057 -0.0037 0.0064 0.0028 -0.0096 0.0009 423. (0.03999) BD*( 1) B 2 - N 7 ( 79.74%) 0.8930* B 2 s( 22.55%)p 3.41( 76.91%)d 0.02( 0.54%) -0.0004 -0.4746 -0.0171 0.0049 -0.7041 0.0153 0.4065 -0.0088 -0.3279 -0.0130 0.0402 0.0223 -0.0425 -0.0080 0.0245 0.0046 -0.0232 -0.0129 0.0099 0.0042 ( 20.26%) -0.4501* N 7 s( 37.57%)p 1.66( 62.38%)d 0.00( 0.05%) 0.0000 -0.6129 -0.0070 -0.0065 0.6198 0.0286 -0.3578 -0.0165 0.3325 0.0023 0.0112 0.0048 0.0099 -0.0063 -0.0057 0.0037 -0.0064 -0.0028 0.0096 -0.0009 424. (0.00612) BD*( 1) B 2 - H 24 ( 53.40%) 0.7307* B 2 s( 32.46%)p 2.08( 67.53%)d 0.00( 0.01%) 0.0005 0.5692 -0.0234 0.0055 -0.0000 0.0000 -0.0000 0.0000 -0.8217 -0.0128 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0074 0.0030 ( 46.60%) -0.6827* H 24 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0008 0.0000 0.0000 -0.0000 -0.0000 0.0317 0.0125 425. (0.02715) BD*( 1) N 3 - C 10 ( 34.92%) 0.5910* N 3 s( 30.89%)p 2.23( 68.96%)d 0.00( 0.15%) -0.0000 -0.5557 0.0020 0.0059 0.0000 -0.0000 -0.0917 -0.0138 -0.8251 0.0121 -0.0000 0.0000 -0.0000 -0.0000 -0.0103 -0.0062 0.0201 -0.0021 -0.0277 -0.0149 ( 65.08%) -0.8067* C 10 s( 26.91%)p 2.71( 72.87%)d 0.01( 0.22%) 0.0008 -0.5162 0.0511 0.0043 -0.0000 -0.0000 0.1484 0.0236 0.8386 0.0542 0.0000 -0.0000 -0.0000 0.0000 0.0032 0.0015 0.0118 0.0059 -0.0038 -0.0445 426. (0.45584) BD*( 2) N 3 - C 10 ( 24.54%) 0.4954* N 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0000 -0.0000 -0.9996 0.0104 -0.0000 -0.0000 -0.0000 -0.0000 -0.0114 -0.0081 -0.0188 -0.0095 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 ( 75.46%) -0.8687* C 10 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) -0.0000 -0.0000 0.0000 0.0000 -0.9978 -0.0378 -0.0000 0.0000 -0.0000 0.0000 0.0014 -0.0044 -0.0342 0.0424 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 427. (0.02918) BD*( 1) N 3 - C 11 ( 36.23%) 0.6019* N 3 s( 31.42%)p 2.18( 68.50%)d 0.00( 0.07%) -0.0001 -0.5605 0.0079 0.0035 0.0000 -0.0000 -0.6912 -0.0029 0.4544 -0.0267 -0.0000 0.0000 -0.0000 0.0000 -0.0014 0.0106 0.0231 0.0078 0.0028 0.0033 ( 63.77%) -0.7985* C 11 s( 27.00%)p 2.70( 72.80%)d 0.01( 0.20%) 0.0002 -0.5195 0.0033 -0.0106 0.0000 -0.0000 0.7839 0.0409 -0.3343 0.0104 0.0000 0.0000 -0.0000 -0.0000 0.0353 -0.0094 0.0239 0.0062 0.0043 -0.0066 428. (0.02195) BD*( 1) N 4 - C 10 ( 35.06%) 0.5921* N 4 s( 37.25%)p 1.68( 62.58%)d 0.00( 0.17%) 0.0000 0.6103 -0.0007 -0.0019 -0.0000 0.0000 -0.7901 0.0040 -0.0267 -0.0282 0.0000 0.0000 -0.0000 0.0000 0.0173 0.0021 -0.0363 -0.0051 -0.0096 -0.0018 ( 64.94%) -0.8059* C 10 s( 30.13%)p 2.31( 69.68%)d 0.01( 0.18%) -0.0008 0.5425 -0.0840 0.0033 -0.0000 -0.0000 0.8098 0.0445 0.1903 0.0536 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0001 -0.0087 -0.0373 0.0023 -0.0193 429. (0.02400) BD*( 1) N 4 - C 13 ( 36.43%) 0.6036* N 4 s( 34.61%)p 1.89( 65.26%)d 0.00( 0.13%) -0.0002 -0.5883 -0.0028 0.0008 0.0000 -0.0000 -0.4765 0.0273 0.6516 0.0150 0.0000 -0.0000 -0.0000 -0.0000 0.0164 0.0044 0.0071 0.0013 -0.0305 -0.0014 ( 63.57%) -0.7973* C 13 s( 26.18%)p 2.81( 73.60%)d 0.01( 0.22%) 0.0002 -0.5115 0.0131 -0.0021 0.0000 -0.0000 0.3304 -0.0190 -0.7898 -0.0514 -0.0000 0.0000 0.0000 0.0000 0.0384 -0.0077 0.0086 0.0119 -0.0216 -0.0029 430. (0.01668) BD*( 1) N 4 - H 26 ( 27.12%) 0.5208* N 4 s( 27.94%)p 2.58( 71.96%)d 0.00( 0.10%) -0.0002 -0.5286 0.0012 -0.0027 0.0000 0.0000 -0.3827 0.0042 -0.7571 0.0043 -0.0000 0.0000 -0.0000 0.0000 0.0059 -0.0209 -0.0019 0.0030 0.0054 -0.0218 ( 72.88%) -0.8537* H 26 s( 99.68%)p 0.00( 0.32%) -0.9984 0.0037 0.0000 0.0000 0.0195 0.0068 0.0506 0.0134 431. (0.02715) BD*( 1) N 5 - C 15 ( 34.92%) 0.5910* N 5 s( 30.89%)p 2.23( 68.96%)d 0.00( 0.15%) -0.0000 -0.5557 0.0020 0.0059 0.0795 0.0120 0.0459 0.0069 -0.8251 0.0121 -0.0174 0.0018 0.0089 0.0054 0.0052 0.0031 -0.0101 0.0011 -0.0277 -0.0149 ( 65.08%) -0.8067* C 15 s( 26.91%)p 2.71( 72.87%)d 0.01( 0.22%) 0.0008 -0.5162 0.0511 0.0043 -0.1286 -0.0205 -0.0742 -0.0118 0.8386 0.0542 -0.0102 -0.0051 -0.0027 -0.0013 -0.0016 -0.0008 -0.0059 -0.0030 -0.0038 -0.0445 432. (0.45584) BD*( 2) N 5 - C 15 ( 24.54%) 0.4954* N 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0000 -0.0000 0.4998 -0.0052 -0.8657 0.0090 -0.0000 -0.0000 0.0057 0.0040 0.0094 0.0047 -0.0162 -0.0082 -0.0098 -0.0070 0.0000 -0.0000 ( 75.46%) -0.8687* C 15 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) -0.0000 -0.0000 0.0000 0.0000 0.4989 0.0189 -0.8641 -0.0327 -0.0000 0.0000 -0.0007 0.0022 0.0171 -0.0212 -0.0296 0.0367 0.0012 -0.0038 0.0000 -0.0000 433. (0.02918) BD*( 1) N 5 - C 16 ( 36.23%) 0.6019* N 5 s( 31.42%)p 2.18( 68.50%)d 0.00( 0.07%) -0.0001 -0.5605 0.0079 0.0035 0.5986 0.0025 0.3456 0.0014 0.4544 -0.0267 -0.0200 -0.0068 0.0012 -0.0092 0.0007 -0.0053 -0.0115 -0.0039 0.0028 0.0033 ( 63.77%) -0.7985* C 16 s( 27.00%)p 2.70( 72.80%)d 0.01( 0.20%) 0.0002 -0.5195 0.0033 -0.0106 -0.6789 -0.0355 -0.3919 -0.0205 -0.3343 0.0104 -0.0207 -0.0054 -0.0306 0.0081 -0.0177 0.0047 -0.0120 -0.0031 0.0043 -0.0066 434. (0.02195) BD*( 1) N 6 - C 15 ( 35.06%) 0.5921* N 6 s( 37.25%)p 1.68( 62.58%)d 0.00( 0.17%) -0.0000 -0.6103 0.0007 0.0019 -0.6842 0.0035 -0.3950 0.0020 0.0267 0.0282 -0.0315 -0.0044 0.0150 0.0018 0.0087 0.0010 -0.0182 -0.0025 0.0096 0.0018 ( 64.94%) -0.8059* C 15 s( 30.13%)p 2.31( 69.68%)d 0.01( 0.18%) 0.0008 -0.5425 0.0840 -0.0033 0.7013 0.0385 0.4049 0.0222 -0.1903 -0.0536 -0.0075 -0.0323 -0.0000 -0.0001 -0.0000 -0.0001 -0.0043 -0.0187 -0.0023 0.0193 435. (0.02400) BD*( 1) N 6 - C 18 ( 36.43%) 0.6036* N 6 s( 34.61%)p 1.89( 65.26%)d 0.00( 0.13%) -0.0002 -0.5883 -0.0028 0.0008 0.4126 -0.0236 0.2382 -0.0136 0.6516 0.0150 -0.0062 -0.0012 -0.0142 -0.0038 -0.0082 -0.0022 -0.0036 -0.0007 -0.0305 -0.0014 ( 63.57%) -0.7973* C 18 s( 26.18%)p 2.81( 73.60%)d 0.01( 0.22%) 0.0002 -0.5115 0.0131 -0.0021 -0.2862 0.0165 -0.1652 0.0095 -0.7898 -0.0514 -0.0075 -0.0103 -0.0332 0.0067 -0.0192 0.0038 -0.0043 -0.0060 -0.0216 -0.0029 436. (0.01668) BD*( 1) N 6 - H 27 ( 27.12%) 0.5208* N 6 s( 27.94%)p 2.58( 71.96%)d 0.00( 0.10%) -0.0002 -0.5286 0.0012 -0.0027 0.3314 -0.0036 0.1913 -0.0021 -0.7571 0.0043 0.0016 -0.0026 -0.0051 0.0181 -0.0029 0.0105 0.0009 -0.0015 0.0054 -0.0218 ( 72.88%) -0.8537* H 27 s( 99.68%)p 0.00( 0.32%) -0.9984 0.0037 -0.0169 -0.0059 -0.0097 -0.0034 0.0506 0.0134 437. (0.02715) BD*( 1) N 7 - C 19 ( 34.92%) 0.5910* N 7 s( 30.89%)p 2.23( 68.96%)d 0.00( 0.15%) -0.0000 -0.5557 0.0020 0.0059 -0.0795 -0.0120 0.0459 0.0069 -0.8251 0.0121 0.0174 -0.0018 -0.0089 -0.0054 0.0052 0.0031 -0.0100 0.0011 -0.0277 -0.0149 ( 65.08%) -0.8067* C 19 s( 26.91%)p 2.71( 72.87%)d 0.01( 0.22%) 0.0008 -0.5162 0.0511 0.0043 0.1286 0.0205 -0.0742 -0.0118 0.8386 0.0542 0.0102 0.0051 0.0027 0.0013 -0.0016 -0.0008 -0.0059 -0.0030 -0.0038 -0.0445 438. (0.45584) BD*( 2) N 7 - C 19 ( 24.54%) 0.4954* N 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 0.0000 0.0000 -0.4998 0.0052 -0.8657 0.0090 0.0000 0.0000 -0.0057 -0.0040 -0.0094 -0.0047 -0.0162 -0.0082 -0.0098 -0.0070 -0.0000 0.0000 ( 75.46%) -0.8687* C 19 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 -0.0000 -0.0000 -0.4989 -0.0189 -0.8641 -0.0327 0.0000 -0.0000 0.0007 -0.0022 -0.0171 0.0212 -0.0296 0.0367 0.0012 -0.0038 -0.0000 0.0000 439. (0.02918) BD*( 1) N 7 - C 20 ( 36.23%) 0.6019* N 7 s( 31.42%)p 2.18( 68.50%)d 0.00( 0.07%) -0.0001 -0.5605 0.0079 0.0035 -0.5986 -0.0025 0.3456 0.0014 0.4544 -0.0267 0.0200 0.0068 -0.0012 0.0092 0.0007 -0.0053 -0.0115 -0.0039 0.0028 0.0033 ( 63.77%) -0.7985* C 20 s( 27.00%)p 2.70( 72.80%)d 0.01( 0.20%) 0.0002 -0.5195 0.0033 -0.0106 0.6789 0.0355 -0.3919 -0.0205 -0.3343 0.0104 0.0207 0.0054 0.0306 -0.0081 -0.0177 0.0047 -0.0120 -0.0031 0.0043 -0.0066 440. (0.02195) BD*( 1) N 8 - C 19 ( 35.06%) 0.5921* N 8 s( 37.25%)p 1.68( 62.58%)d 0.00( 0.17%) 0.0000 0.6103 -0.0007 -0.0019 -0.6842 0.0035 0.3951 -0.0020 -0.0267 -0.0282 -0.0315 -0.0044 0.0150 0.0018 -0.0087 -0.0010 0.0182 0.0025 -0.0096 -0.0018 ( 64.94%) -0.8059* C 19 s( 30.13%)p 2.31( 69.68%)d 0.01( 0.18%) -0.0008 0.5425 -0.0840 0.0033 0.7013 0.0385 -0.4049 -0.0222 0.1903 0.0536 -0.0075 -0.0323 -0.0000 -0.0001 0.0000 0.0001 0.0043 0.0187 0.0023 -0.0193 441. (0.02400) BD*( 1) N 8 - C 22 ( 36.43%) 0.6036* N 8 s( 34.61%)p 1.89( 65.26%)d 0.00( 0.13%) -0.0002 -0.5883 -0.0028 0.0008 -0.4126 0.0236 0.2382 -0.0136 0.6516 0.0150 0.0062 0.0012 0.0142 0.0038 -0.0082 -0.0022 -0.0036 -0.0007 -0.0305 -0.0014 ( 63.57%) -0.7973* C 22 s( 26.18%)p 2.81( 73.60%)d 0.01( 0.22%) 0.0002 -0.5115 0.0131 -0.0021 0.2862 -0.0165 -0.1652 0.0095 -0.7898 -0.0514 0.0075 0.0103 0.0332 -0.0067 -0.0192 0.0038 -0.0043 -0.0060 -0.0216 -0.0029 442. (0.01668) BD*( 1) N 8 - H 25 ( 27.12%) 0.5208* N 8 s( 27.94%)p 2.58( 71.96%)d 0.00( 0.10%) -0.0002 -0.5286 0.0012 -0.0027 -0.3314 0.0036 0.1913 -0.0021 -0.7571 0.0043 -0.0016 0.0026 0.0051 -0.0181 -0.0029 0.0105 0.0009 -0.0015 0.0054 -0.0218 ( 72.88%) -0.8537* H 25 s( 99.68%)p 0.00( 0.32%) -0.9984 0.0037 0.0169 0.0059 -0.0097 -0.0034 0.0506 0.0134 443. (0.01140) BD*( 1) C 11 - H 12 ( 37.88%) 0.6155* C 11 s( 35.36%)p 1.83( 64.63%)d 0.00( 0.01%) -0.0004 0.5946 0.0114 -0.0051 0.0000 0.0000 0.0516 0.0033 -0.8022 0.0018 -0.0000 0.0000 -0.0000 -0.0000 -0.0009 -0.0017 -0.0003 -0.0033 0.0064 0.0042 ( 62.12%) -0.7881* H 12 s( 99.85%)p 0.00( 0.15%) 0.9992 -0.0008 0.0000 -0.0000 -0.0032 -0.0017 0.0386 0.0044 444. (0.01077) BD*( 1) C 11 - C 13 ( 50.07%) 0.7076* C 11 s( 37.58%)p 1.66( 62.26%)d 0.00( 0.16%) 0.0000 0.6128 -0.0170 -0.0003 -0.0000 -0.0000 0.6146 0.0261 0.4937 -0.0219 0.0000 -0.0000 0.0000 0.0000 0.0293 -0.0068 -0.0154 0.0030 0.0209 0.0012 ( 49.93%) -0.7066* C 13 s( 38.07%)p 1.62( 61.76%)d 0.00( 0.17%) 0.0001 0.6169 -0.0092 0.0014 -0.0000 -0.0000 -0.4993 0.0205 -0.6057 -0.0331 -0.0000 0.0000 -0.0000 -0.0000 0.0310 -0.0073 -0.0248 -0.0017 0.0048 -0.0036 445. (0.25981) BD*( 2) C 11 - C 13 ( 51.43%) 0.7172* C 11 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 -0.0000 -0.0000 0.9994 -0.0243 0.0000 -0.0000 0.0000 -0.0000 0.0154 0.0008 0.0140 0.0119 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 ( 48.57%) -0.6969* C 13 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 0.0000 -0.0000 0.9993 -0.0306 -0.0000 0.0000 -0.0000 -0.0000 -0.0128 -0.0090 -0.0172 -0.0036 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 446. (0.01024) BD*( 1) C 13 - H 14 ( 37.95%) 0.6161* C 13 s( 35.65%)p 1.80( 64.33%)d 0.00( 0.01%) 0.0002 -0.5970 -0.0105 0.0024 -0.0000 0.0000 -0.8004 -0.0002 0.0516 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0007 0.0022 0.0055 0.0086 0.0050 -0.0012 ( 62.05%) -0.7877* H 14 s( 99.81%)p 0.00( 0.19%) -0.9991 0.0014 -0.0000 0.0000 0.0432 0.0024 -0.0033 -0.0017 447. (0.01140) BD*( 1) C 16 - H 17 ( 37.88%) 0.6155* C 16 s( 35.36%)p 1.83( 64.63%)d 0.00( 0.01%) -0.0004 0.5946 0.0114 -0.0051 -0.0447 -0.0029 -0.0258 -0.0017 -0.8022 0.0018 0.0003 0.0028 0.0008 0.0015 0.0005 0.0008 0.0002 0.0016 0.0064 0.0042 ( 62.12%) -0.7881* H 17 s( 99.85%)p 0.00( 0.15%) 0.9992 -0.0008 0.0028 0.0015 0.0016 0.0009 0.0386 0.0044 448. (0.01077) BD*( 1) C 16 - C 18 ( 50.07%) 0.7076* C 16 s( 37.58%)p 1.66( 62.26%)d 0.00( 0.16%) 0.0000 0.6128 -0.0170 -0.0003 -0.5322 -0.0226 -0.3073 -0.0131 0.4937 -0.0219 0.0133 -0.0026 -0.0253 0.0059 -0.0146 0.0034 0.0077 -0.0015 0.0209 0.0012 ( 49.93%) -0.7066* C 18 s( 38.07%)p 1.62( 61.76%)d 0.00( 0.17%) 0.0001 0.6169 -0.0092 0.0014 0.4324 -0.0177 0.2496 -0.0102 -0.6057 -0.0331 0.0215 0.0015 -0.0268 0.0063 -0.0155 0.0036 0.0124 0.0009 0.0048 -0.0036 449. (0.25981) BD*( 2) C 16 - C 18 ( 51.43%) 0.7172* C 16 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 0.0000 0.0000 0.4997 -0.0122 -0.8655 0.0211 -0.0000 0.0000 0.0077 0.0004 0.0070 0.0060 -0.0121 -0.0103 -0.0134 -0.0007 -0.0000 0.0000 ( 48.57%) -0.6969* C 18 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 -0.0000 0.0000 0.4996 -0.0153 -0.8654 0.0265 0.0000 0.0000 -0.0064 -0.0045 -0.0086 -0.0018 0.0149 0.0031 0.0111 0.0078 0.0000 0.0000 450. (0.01024) BD*( 1) C 18 - H 28 ( 37.95%) 0.6161* C 18 s( 35.65%)p 1.80( 64.33%)d 0.00( 0.01%) -0.0002 0.5970 0.0105 -0.0024 -0.6932 -0.0002 -0.4002 -0.0001 -0.0516 -0.0000 0.0047 0.0075 -0.0006 0.0019 -0.0004 0.0011 0.0027 0.0043 -0.0050 0.0012 ( 62.05%) -0.7877* H 28 s( 99.81%)p 0.00( 0.19%) 0.9991 -0.0014 0.0374 0.0021 0.0216 0.0012 0.0033 0.0017 451. (0.01140) BD*( 1) C 20 - H 21 ( 37.88%) 0.6155* C 20 s( 35.36%)p 1.83( 64.63%)d 0.00( 0.01%) -0.0004 0.5946 0.0114 -0.0051 0.0447 0.0029 -0.0258 -0.0017 -0.8022 0.0018 -0.0003 -0.0028 -0.0008 -0.0015 0.0005 0.0008 0.0002 0.0016 0.0064 0.0042 ( 62.12%) -0.7881* H 21 s( 99.85%)p 0.00( 0.15%) 0.9992 -0.0008 -0.0028 -0.0015 0.0016 0.0009 0.0386 0.0044 452. (0.01077) BD*( 1) C 20 - C 22 ( 50.07%) 0.7076* C 20 s( 37.58%)p 1.66( 62.26%)d 0.00( 0.16%) 0.0000 0.6128 -0.0170 -0.0003 0.5322 0.0226 -0.3073 -0.0131 0.4937 -0.0219 -0.0133 0.0026 0.0253 -0.0059 -0.0146 0.0034 0.0077 -0.0015 0.0209 0.0012 ( 49.93%) -0.7066* C 22 s( 38.07%)p 1.62( 61.76%)d 0.00( 0.17%) 0.0001 0.6169 -0.0092 0.0014 -0.4324 0.0177 0.2496 -0.0102 -0.6057 -0.0331 -0.0215 -0.0015 0.0268 -0.0063 -0.0155 0.0036 0.0124 0.0009 0.0048 -0.0036 453. (0.25981) BD*( 2) C 20 - C 22 ( 51.43%) 0.7172* C 20 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 0.0000 0.0000 0.4997 -0.0122 0.8655 -0.0211 -0.0000 0.0000 0.0077 0.0004 0.0070 0.0060 0.0121 0.0103 0.0134 0.0007 -0.0000 0.0000 ( 48.57%) -0.6969* C 22 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 -0.0000 0.0000 0.4996 -0.0153 0.8654 -0.0265 0.0000 0.0000 -0.0064 -0.0045 -0.0086 -0.0018 -0.0149 -0.0031 -0.0111 -0.0078 0.0000 0.0000 454. (0.01024) BD*( 1) C 22 - H 23 ( 37.95%) 0.6161* C 22 s( 35.65%)p 1.80( 64.33%)d 0.00( 0.01%) 0.0002 -0.5970 -0.0105 0.0024 -0.6932 -0.0002 0.4002 0.0001 0.0516 0.0000 0.0047 0.0075 -0.0006 0.0019 0.0004 -0.0011 -0.0027 -0.0043 0.0050 -0.0012 ( 62.05%) -0.7877* H 23 s( 99.81%)p 0.00( 0.19%) -0.9991 0.0014 0.0374 0.0021 -0.0216 -0.0012 -0.0033 -0.0017 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 ======================================================================================== 3. BD ( 3)Fe 1 - N 9 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 4)Fe 1 - N 9 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 5. BD ( 1)Fe 1 - C 10 122.4 90.0 113.2 90.0 9.2 46.9 270.0 10.7 6. BD ( 1)Fe 1 - C 15 122.4 210.0 113.2 210.0 9.2 46.9 30.0 10.7 7. BD ( 1)Fe 1 - C 19 122.4 330.0 113.2 330.0 9.2 46.9 150.0 10.7 8. BD ( 1) B 2 - N 3 67.9 90.0 66.8 90.0 1.1 114.1 270.0 2.0 9. BD ( 1) B 2 - N 5 67.9 210.0 66.8 210.0 1.1 114.1 30.0 2.0 10. BD ( 1) B 2 - N 7 67.9 330.0 66.8 330.0 1.1 114.1 150.0 2.0 12. BD ( 1) N 3 - C 10 7.9 90.0 -- -- -- 169.1 270.0 3.0 13. BD ( 2) N 3 - C 10 7.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 14. BD ( 1) N 3 - C 11 117.9 90.0 121.6 90.0 3.8 68.6 270.0 6.4 15. BD ( 1) N 4 - C 10 97.6 270.0 94.0 270.0 3.6 74.1 90.0 8.3 16. BD ( 1) N 4 - C 13 151.2 90.0 146.0 90.0 5.2 20.3 270.0 8.4 17. BD ( 1) N 4 - H 26 25.3 90.0 26.7 90.0 1.4 -- -- -- 18. BD ( 1) N 5 - C 15 7.9 210.0 -- -- -- 169.1 30.0 3.0 19. BD ( 2) N 5 - C 15 7.9 210.0 90.0 120.0 90.0 90.0 120.0 90.0 20. BD ( 1) N 5 - C 16 117.9 210.0 121.6 210.0 3.8 68.6 30.0 6.4 21. BD ( 1) N 6 - C 15 97.6 30.0 94.0 30.0 3.6 74.1 210.0 8.3 22. BD ( 1) N 6 - C 18 151.2 210.0 146.0 210.0 5.2 20.3 30.0 8.4 23. BD ( 1) N 6 - H 27 25.3 210.0 26.7 210.0 1.4 -- -- -- 24. BD ( 1) N 7 - C 19 7.9 330.0 -- -- -- 169.1 150.0 3.0 25. BD ( 2) N 7 - C 19 7.9 330.0 90.0 60.0 90.0 90.0 60.0 90.0 26. BD ( 1) N 7 - C 20 117.9 330.0 121.6 330.0 3.8 68.6 150.0 6.4 27. BD ( 1) N 8 - C 19 97.6 150.0 94.0 150.0 3.6 74.1 330.0 8.3 28. BD ( 1) N 8 - C 22 151.2 330.0 146.0 330.0 5.2 20.3 150.0 8.4 29. BD ( 1) N 8 - H 25 25.3 330.0 26.7 330.0 1.4 -- -- -- 31. BD ( 1) C 11 - C 13 45.6 90.0 53.6 90.0 8.1 143.2 270.0 8.7 32. BD ( 2) C 11 - C 13 45.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 35. BD ( 1) C 16 - C 18 45.6 210.0 53.6 210.0 8.1 143.2 30.0 8.7 36. BD ( 2) C 16 - C 18 45.6 210.0 90.0 300.0 90.0 90.0 300.0 90.0 39. BD ( 1) C 20 - C 22 45.6 330.0 53.6 330.0 8.1 143.2 150.0 8.7 40. BD ( 2) C 20 - C 22 45.6 330.0 90.0 60.0 90.0 90.0 60.0 90.0 70. LP ( 1) N 4 -- -- 90.0 0.0 -- -- -- -- 71. LP ( 1) N 6 -- -- 90.0 120.0 -- -- -- -- 72. LP ( 1) N 8 -- -- 90.0 60.0 -- -- -- -- 426. BD*( 2) N 3 - C 10 7.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 432. BD*( 2) N 5 - C 15 7.9 210.0 90.0 120.0 90.0 90.0 120.0 90.0 438. BD*( 2) N 7 - C 19 7.9 330.0 90.0 60.0 90.0 90.0 60.0 90.0 445. BD*( 2) C 11 - C 13 45.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 449. BD*( 2) C 16 - C 18 45.6 210.0 90.0 300.0 90.0 90.0 300.0 90.0 453. BD*( 2) C 20 - C 22 45.6 330.0 90.0 60.0 90.0 90.0 60.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Fe 1 - N 9 /414. BD*( 1)Fe 1 - N 9 1.02 1.56 0.036 1. BD ( 1)Fe 1 - N 9 /415. BD*( 2)Fe 1 - N 9 3.95 1.11 0.060 1. BD ( 1)Fe 1 - N 9 /418. BD*( 1)Fe 1 - C 10 0.59 1.43 0.026 1. BD ( 1)Fe 1 - N 9 /419. BD*( 1)Fe 1 - C 15 0.59 1.43 0.026 1. BD ( 1)Fe 1 - N 9 /420. BD*( 1)Fe 1 - C 19 0.59 1.43 0.026 2. BD ( 2)Fe 1 - N 9 / 84. RY*( 12)Fe 1 0.70 1.93 0.034 2. BD ( 2)Fe 1 - N 9 /196. RY*( 3) N 9 0.76 1.64 0.032 2. BD ( 2)Fe 1 - N 9 /215. RY*( 7) C 10 0.66 1.51 0.029 2. BD ( 2)Fe 1 - N 9 /274. RY*( 7) C 15 0.66 1.51 0.029 2. BD ( 2)Fe 1 - N 9 /326. RY*( 7) C 19 0.66 1.51 0.029 2. BD ( 2)Fe 1 - N 9 /414. BD*( 1)Fe 1 - N 9 32.86 0.93 0.158 2. BD ( 2)Fe 1 - N 9 /415. BD*( 2)Fe 1 - N 9 3.70 0.48 0.038 2. BD ( 2)Fe 1 - N 9 /418. BD*( 1)Fe 1 - C 10 17.92 0.80 0.107 2. BD ( 2)Fe 1 - N 9 /419. BD*( 1)Fe 1 - C 15 17.92 0.80 0.107 2. BD ( 2)Fe 1 - N 9 /420. BD*( 1)Fe 1 - C 19 17.92 0.80 0.107 2. BD ( 2)Fe 1 - N 9 /421. BD*( 1) B 2 - N 3 0.57 0.85 0.020 2. BD ( 2)Fe 1 - N 9 /422. BD*( 1) B 2 - N 5 0.57 0.85 0.020 2. BD ( 2)Fe 1 - N 9 /423. BD*( 1) B 2 - N 7 0.57 0.85 0.020 2. BD ( 2)Fe 1 - N 9 /424. BD*( 1) B 2 - H 24 0.72 1.03 0.025 2. BD ( 2)Fe 1 - N 9 /425. BD*( 1) N 3 - C 10 0.51 1.01 0.021 2. BD ( 2)Fe 1 - N 9 /428. BD*( 1) N 4 - C 10 1.84 1.02 0.039 2. BD ( 2)Fe 1 - N 9 /431. BD*( 1) N 5 - C 15 0.51 1.01 0.021 2. BD ( 2)Fe 1 - N 9 /434. BD*( 1) N 6 - C 15 1.84 1.02 0.039 2. BD ( 2)Fe 1 - N 9 /437. BD*( 1) N 7 - C 19 0.51 1.01 0.021 2. BD ( 2)Fe 1 - N 9 /440. BD*( 1) N 8 - C 19 1.84 1.02 0.039 3. BD ( 3)Fe 1 - N 9 / 73. RY*( 1)Fe 1 0.65 1.46 0.028 3. BD ( 3)Fe 1 - N 9 /214. RY*( 6) C 10 0.60 1.26 0.025 3. BD ( 3)Fe 1 - N 9 /416. BD*( 3)Fe 1 - N 9 1.92 0.53 0.029 3. BD ( 3)Fe 1 - N 9 /419. BD*( 1)Fe 1 - C 15 17.84 0.70 0.100 3. BD ( 3)Fe 1 - N 9 /420. BD*( 1)Fe 1 - C 19 17.84 0.70 0.100 3. BD ( 3)Fe 1 - N 9 /426. BD*( 2) N 3 - C 10 2.80 0.37 0.031 3. BD ( 3)Fe 1 - N 9 /431. BD*( 1) N 5 - C 15 0.95 0.92 0.027 3. BD ( 3)Fe 1 - N 9 /432. BD*( 2) N 5 - C 15 0.70 0.37 0.016 3. BD ( 3)Fe 1 - N 9 /437. BD*( 1) N 7 - C 19 0.95 0.92 0.027 3. BD ( 3)Fe 1 - N 9 /438. BD*( 2) N 7 - C 19 0.70 0.37 0.016 4. BD ( 4)Fe 1 - N 9 / 74. RY*( 2)Fe 1 0.65 1.46 0.028 4. BD ( 4)Fe 1 - N 9 /417. BD*( 4)Fe 1 - N 9 1.92 0.53 0.029 4. BD ( 4)Fe 1 - N 9 /418. BD*( 1)Fe 1 - C 10 23.79 0.70 0.116 4. BD ( 4)Fe 1 - N 9 /419. BD*( 1)Fe 1 - C 15 5.95 0.70 0.058 4. BD ( 4)Fe 1 - N 9 /420. BD*( 1)Fe 1 - C 19 5.95 0.70 0.058 4. BD ( 4)Fe 1 - N 9 /425. BD*( 1) N 3 - C 10 1.27 0.92 0.031 4. BD ( 4)Fe 1 - N 9 /432. BD*( 2) N 5 - C 15 2.10 0.37 0.027 4. BD ( 4)Fe 1 - N 9 /438. BD*( 2) N 7 - C 19 2.10 0.37 0.027 5. BD ( 1)Fe 1 - C 10 /105. RY*( 2) N 3 1.06 1.84 0.040 5. BD ( 1)Fe 1 - C 10 /119. RY*( 1) N 4 1.54 1.86 0.049 5. BD ( 1)Fe 1 - C 10 /415. BD*( 2)Fe 1 - N 9 6.44 0.57 0.054 5. BD ( 1)Fe 1 - C 10 /417. BD*( 4)Fe 1 - N 9 7.76 0.70 0.067 5. BD ( 1)Fe 1 - C 10 /418. BD*( 1)Fe 1 - C 10 1.36 0.88 0.031 5. BD ( 1)Fe 1 - C 10 /419. BD*( 1)Fe 1 - C 15 3.18 0.88 0.047 5. BD ( 1)Fe 1 - C 10 /420. BD*( 1)Fe 1 - C 19 3.18 0.88 0.047 5. BD ( 1)Fe 1 - C 10 /421. BD*( 1) B 2 - N 3 1.60 0.93 0.035 5. BD ( 1)Fe 1 - C 10 /422. BD*( 1) B 2 - N 5 0.70 0.93 0.023 5. BD ( 1)Fe 1 - C 10 /423. BD*( 1) B 2 - N 7 0.70 0.93 0.023 5. BD ( 1)Fe 1 - C 10 /424. BD*( 1) B 2 - H 24 1.35 1.11 0.035 5. BD ( 1)Fe 1 - C 10 /427. BD*( 1) N 3 - C 11 6.74 1.04 0.076 5. BD ( 1)Fe 1 - C 10 /429. BD*( 1) N 4 - C 13 6.13 1.02 0.072 5. BD ( 1)Fe 1 - C 10 /432. BD*( 2) N 5 - C 15 1.76 0.55 0.031 5. BD ( 1)Fe 1 - C 10 /434. BD*( 1) N 6 - C 15 1.61 1.10 0.038 5. BD ( 1)Fe 1 - C 10 /438. BD*( 2) N 7 - C 19 1.76 0.55 0.031 5. BD ( 1)Fe 1 - C 10 /440. BD*( 1) N 8 - C 19 1.61 1.10 0.038 6. BD ( 1)Fe 1 - C 15 /135. RY*( 2) N 5 1.06 1.84 0.040 6. BD ( 1)Fe 1 - C 15 /149. RY*( 1) N 6 1.54 1.86 0.049 6. BD ( 1)Fe 1 - C 15 /415. BD*( 2)Fe 1 - N 9 6.44 0.57 0.054 6. BD ( 1)Fe 1 - C 15 /416. BD*( 3)Fe 1 - N 9 5.82 0.70 0.058 6. BD ( 1)Fe 1 - C 15 /417. BD*( 4)Fe 1 - N 9 1.94 0.70 0.033 6. BD ( 1)Fe 1 - C 15 /418. BD*( 1)Fe 1 - C 10 3.18 0.88 0.047 6. BD ( 1)Fe 1 - C 15 /419. BD*( 1)Fe 1 - C 15 1.36 0.88 0.031 6. BD ( 1)Fe 1 - C 15 /420. BD*( 1)Fe 1 - C 19 3.18 0.88 0.047 6. BD ( 1)Fe 1 - C 15 /421. BD*( 1) B 2 - N 3 0.70 0.93 0.023 6. BD ( 1)Fe 1 - C 15 /422. BD*( 1) B 2 - N 5 1.60 0.93 0.035 6. BD ( 1)Fe 1 - C 15 /423. BD*( 1) B 2 - N 7 0.70 0.93 0.023 6. BD ( 1)Fe 1 - C 15 /424. BD*( 1) B 2 - H 24 1.35 1.11 0.035 6. BD ( 1)Fe 1 - C 15 /426. BD*( 2) N 3 - C 10 1.76 0.55 0.031 6. BD ( 1)Fe 1 - C 15 /428. BD*( 1) N 4 - C 10 1.61 1.10 0.038 6. BD ( 1)Fe 1 - C 15 /433. BD*( 1) N 5 - C 16 6.74 1.04 0.076 6. BD ( 1)Fe 1 - C 15 /435. BD*( 1) N 6 - C 18 6.13 1.02 0.072 6. BD ( 1)Fe 1 - C 15 /438. BD*( 2) N 7 - C 19 1.76 0.55 0.031 6. BD ( 1)Fe 1 - C 15 /440. BD*( 1) N 8 - C 19 1.61 1.10 0.038 7. BD ( 1)Fe 1 - C 19 /165. RY*( 2) N 7 1.06 1.84 0.040 7. BD ( 1)Fe 1 - C 19 /179. RY*( 1) N 8 1.54 1.86 0.049 7. BD ( 1)Fe 1 - C 19 /415. BD*( 2)Fe 1 - N 9 6.44 0.57 0.054 7. BD ( 1)Fe 1 - C 19 /416. BD*( 3)Fe 1 - N 9 5.82 0.70 0.058 7. BD ( 1)Fe 1 - C 19 /417. BD*( 4)Fe 1 - N 9 1.94 0.70 0.033 7. BD ( 1)Fe 1 - C 19 /418. BD*( 1)Fe 1 - C 10 3.18 0.88 0.047 7. BD ( 1)Fe 1 - C 19 /419. BD*( 1)Fe 1 - C 15 3.18 0.88 0.047 7. BD ( 1)Fe 1 - C 19 /420. BD*( 1)Fe 1 - C 19 1.36 0.88 0.031 7. BD ( 1)Fe 1 - C 19 /421. BD*( 1) B 2 - N 3 0.70 0.93 0.023 7. BD ( 1)Fe 1 - C 19 /422. BD*( 1) B 2 - N 5 0.70 0.93 0.023 7. BD ( 1)Fe 1 - C 19 /423. BD*( 1) B 2 - N 7 1.60 0.93 0.035 7. BD ( 1)Fe 1 - C 19 /424. BD*( 1) B 2 - H 24 1.35 1.11 0.035 7. BD ( 1)Fe 1 - C 19 /426. BD*( 2) N 3 - C 10 1.76 0.55 0.031 7. BD ( 1)Fe 1 - C 19 /428. BD*( 1) N 4 - C 10 1.61 1.10 0.038 7. BD ( 1)Fe 1 - C 19 /432. BD*( 2) N 5 - C 15 1.76 0.55 0.031 7. BD ( 1)Fe 1 - C 19 /434. BD*( 1) N 6 - C 15 1.61 1.10 0.038 7. BD ( 1)Fe 1 - C 19 /439. BD*( 1) N 7 - C 20 6.74 1.04 0.076 7. BD ( 1)Fe 1 - C 19 /441. BD*( 1) N 8 - C 22 6.13 1.02 0.072 8. BD ( 1) B 2 - N 3 /134. RY*( 1) N 5 0.78 1.89 0.035 8. BD ( 1) B 2 - N 3 /164. RY*( 1) N 7 0.78 1.89 0.035 8. BD ( 1) B 2 - N 3 /209. RY*( 1) C 10 1.79 1.75 0.050 8. BD ( 1) B 2 - N 3 /224. RY*( 1) C 11 0.77 1.84 0.034 8. BD ( 1) B 2 - N 3 /425. BD*( 1) N 3 - C 10 5.48 1.31 0.076 8. BD ( 1) B 2 - N 3 /427. BD*( 1) N 3 - C 11 3.08 1.26 0.056 8. BD ( 1) B 2 - N 3 /428. BD*( 1) N 4 - C 10 2.74 1.31 0.054 8. BD ( 1) B 2 - N 3 /432. BD*( 2) N 5 - C 15 0.61 0.76 0.022 8. BD ( 1) B 2 - N 3 /433. BD*( 1) N 5 - C 16 0.98 1.26 0.031 8. BD ( 1) B 2 - N 3 /438. BD*( 2) N 7 - C 19 0.61 0.76 0.022 8. BD ( 1) B 2 - N 3 /439. BD*( 1) N 7 - C 20 0.98 1.26 0.031 8. BD ( 1) B 2 - N 3 /444. BD*( 1) C 11 - C 13 1.67 1.41 0.044 9. BD ( 1) B 2 - N 5 /104. RY*( 1) N 3 0.78 1.89 0.035 9. BD ( 1) B 2 - N 5 /164. RY*( 1) N 7 0.78 1.89 0.035 9. BD ( 1) B 2 - N 5 /268. RY*( 1) C 15 1.79 1.75 0.050 9. BD ( 1) B 2 - N 5 /283. RY*( 1) C 16 0.77 1.84 0.034 9. BD ( 1) B 2 - N 5 /426. BD*( 2) N 3 - C 10 0.61 0.76 0.022 9. BD ( 1) B 2 - N 5 /427. BD*( 1) N 3 - C 11 0.98 1.26 0.031 9. BD ( 1) B 2 - N 5 /431. BD*( 1) N 5 - C 15 5.48 1.31 0.076 9. BD ( 1) B 2 - N 5 /433. BD*( 1) N 5 - C 16 3.08 1.26 0.056 9. BD ( 1) B 2 - N 5 /434. BD*( 1) N 6 - C 15 2.74 1.31 0.054 9. BD ( 1) B 2 - N 5 /438. BD*( 2) N 7 - C 19 0.61 0.76 0.022 9. BD ( 1) B 2 - N 5 /439. BD*( 1) N 7 - C 20 0.98 1.26 0.031 9. BD ( 1) B 2 - N 5 /448. BD*( 1) C 16 - C 18 1.67 1.41 0.044 10. BD ( 1) B 2 - N 7 /104. RY*( 1) N 3 0.78 1.89 0.035 10. BD ( 1) B 2 - N 7 /134. RY*( 1) N 5 0.78 1.89 0.035 10. BD ( 1) B 2 - N 7 /320. RY*( 1) C 19 1.79 1.75 0.050 10. BD ( 1) B 2 - N 7 /335. RY*( 1) C 20 0.77 1.84 0.034 10. BD ( 1) B 2 - N 7 /426. BD*( 2) N 3 - C 10 0.61 0.76 0.022 10. BD ( 1) B 2 - N 7 /427. BD*( 1) N 3 - C 11 0.98 1.26 0.031 10. BD ( 1) B 2 - N 7 /432. BD*( 2) N 5 - C 15 0.61 0.76 0.022 10. BD ( 1) B 2 - N 7 /433. BD*( 1) N 5 - C 16 0.98 1.26 0.031 10. BD ( 1) B 2 - N 7 /437. BD*( 1) N 7 - C 19 5.48 1.31 0.076 10. BD ( 1) B 2 - N 7 /439. BD*( 1) N 7 - C 20 3.08 1.26 0.056 10. BD ( 1) B 2 - N 7 /440. BD*( 1) N 8 - C 19 2.74 1.31 0.054 10. BD ( 1) B 2 - N 7 /452. BD*( 1) C 20 - C 22 1.67 1.41 0.044 11. BD ( 1) B 2 - H 24 /425. BD*( 1) N 3 - C 10 3.46 1.06 0.054 11. BD ( 1) B 2 - H 24 /431. BD*( 1) N 5 - C 15 3.46 1.06 0.054 11. BD ( 1) B 2 - H 24 /437. BD*( 1) N 7 - C 19 3.46 1.06 0.054 12. BD ( 1) N 3 - C 10 / 90. RY*( 2) B 2 0.68 1.63 0.030 12. BD ( 1) N 3 - C 10 /121. RY*( 3) N 4 0.55 2.38 0.033 12. BD ( 1) N 3 - C 10 /224. RY*( 1) C 11 0.99 2.00 0.040 12. BD ( 1) N 3 - C 10 /225. RY*( 2) C 11 0.85 1.66 0.034 12. BD ( 1) N 3 - C 10 /415. BD*( 2)Fe 1 - N 9 1.38 0.94 0.032 12. BD ( 1) N 3 - C 10 /417. BD*( 4)Fe 1 - N 9 1.60 1.07 0.037 12. BD ( 1) N 3 - C 10 /418. BD*( 1)Fe 1 - C 10 1.66 1.25 0.041 12. BD ( 1) N 3 - C 10 /421. BD*( 1) B 2 - N 3 4.49 1.30 0.068 12. BD ( 1) N 3 - C 10 /427. BD*( 1) N 3 - C 11 2.48 1.41 0.053 12. BD ( 1) N 3 - C 10 /430. BD*( 1) N 4 - H 26 4.61 1.34 0.070 12. BD ( 1) N 3 - C 10 /443. BD*( 1) C 11 - H 12 3.30 1.40 0.061 13. BD ( 2) N 3 - C 10 / 92. RY*( 4) B 2 0.84 1.11 0.028 13. BD ( 2) N 3 - C 10 /120. RY*( 2) N 4 0.72 1.36 0.029 13. BD ( 2) N 3 - C 10 /226. RY*( 3) C 11 2.94 1.42 0.060 13. BD ( 2) N 3 - C 10 /422. BD*( 1) B 2 - N 5 4.05 0.82 0.053 13. BD ( 2) N 3 - C 10 /423. BD*( 1) B 2 - N 7 4.05 0.82 0.053 13. BD ( 2) N 3 - C 10 /445. BD*( 2) C 11 - C 13 31.93 0.48 0.114 14. BD ( 1) N 3 - C 11 /211. RY*( 3) C 10 0.98 1.61 0.036 14. BD ( 1) N 3 - C 11 /213. RY*( 5) C 10 1.33 1.82 0.044 14. BD ( 1) N 3 - C 11 /247. RY*( 2) C 13 1.02 1.56 0.036 14. BD ( 1) N 3 - C 11 /249. RY*( 4) C 13 0.66 1.63 0.029 14. BD ( 1) N 3 - C 11 /418. BD*( 1)Fe 1 - C 10 2.37 1.24 0.049 14. BD ( 1) N 3 - C 11 /421. BD*( 1) B 2 - N 3 3.78 1.29 0.063 14. BD ( 1) N 3 - C 11 /425. BD*( 1) N 3 - C 10 2.51 1.45 0.054 14. BD ( 1) N 3 - C 11 /428. BD*( 1) N 4 - C 10 1.52 1.45 0.042 14. BD ( 1) N 3 - C 11 /429. BD*( 1) N 4 - C 13 1.62 1.38 0.042 14. BD ( 1) N 3 - C 11 /444. BD*( 1) C 11 - C 13 1.13 1.55 0.038 14. BD ( 1) N 3 - C 11 /446. BD*( 1) C 13 - H 14 4.71 1.38 0.072 15. BD ( 1) N 4 - C 10 /106. RY*( 3) N 3 0.56 2.21 0.032 15. BD ( 1) N 4 - C 10 /246. RY*( 1) C 13 0.68 1.96 0.033 15. BD ( 1) N 4 - C 10 /247. RY*( 2) C 13 1.27 1.62 0.041 15. BD ( 1) N 4 - C 10 /417. BD*( 4)Fe 1 - N 9 1.52 1.12 0.037 15. BD ( 1) N 4 - C 10 /418. BD*( 1)Fe 1 - C 10 1.13 1.30 0.035 15. BD ( 1) N 4 - C 10 /419. BD*( 1)Fe 1 - C 15 0.51 1.30 0.023 15. BD ( 1) N 4 - C 10 /420. BD*( 1)Fe 1 - C 19 0.51 1.30 0.023 15. BD ( 1) N 4 - C 10 /421. BD*( 1) B 2 - N 3 4.06 1.35 0.066 15. BD ( 1) N 4 - C 10 /429. BD*( 1) N 4 - C 13 2.20 1.44 0.050 15. BD ( 1) N 4 - C 10 /430. BD*( 1) N 4 - H 26 1.18 1.39 0.036 15. BD ( 1) N 4 - C 10 /446. BD*( 1) C 13 - H 14 2.70 1.44 0.056 16. BD ( 1) N 4 - C 13 /209. RY*( 1) C 10 2.33 1.91 0.060 16. BD ( 1) N 4 - C 13 /211. RY*( 3) C 10 1.68 1.63 0.047 16. BD ( 1) N 4 - C 13 /225. RY*( 2) C 11 0.62 1.67 0.029 16. BD ( 1) N 4 - C 13 /227. RY*( 4) C 11 0.85 1.65 0.034 16. BD ( 1) N 4 - C 13 /418. BD*( 1)Fe 1 - C 10 2.31 1.25 0.049 16. BD ( 1) N 4 - C 13 /425. BD*( 1) N 3 - C 10 1.54 1.47 0.043 16. BD ( 1) N 4 - C 13 /427. BD*( 1) N 3 - C 11 1.56 1.42 0.042 16. BD ( 1) N 4 - C 13 /428. BD*( 1) N 4 - C 10 2.48 1.47 0.054 16. BD ( 1) N 4 - C 13 /430. BD*( 1) N 4 - H 26 0.66 1.34 0.027 16. BD ( 1) N 4 - C 13 /443. BD*( 1) C 11 - H 12 4.87 1.41 0.074 16. BD ( 1) N 4 - C 13 /444. BD*( 1) C 11 - C 13 0.96 1.57 0.035 17. BD ( 1) N 4 - H 26 /209. RY*( 1) C 10 1.13 1.80 0.040 17. BD ( 1) N 4 - H 26 /211. RY*( 3) C 10 0.50 1.52 0.025 17. BD ( 1) N 4 - H 26 /246. RY*( 1) C 13 0.55 1.81 0.028 17. BD ( 1) N 4 - H 26 /425. BD*( 1) N 3 - C 10 2.09 1.36 0.048 17. BD ( 1) N 4 - H 26 /428. BD*( 1) N 4 - C 10 1.12 1.36 0.035 17. BD ( 1) N 4 - H 26 /444. BD*( 1) C 11 - C 13 1.54 1.46 0.042 18. BD ( 1) N 5 - C 15 / 91. RY*( 3) B 2 0.51 1.63 0.026 18. BD ( 1) N 5 - C 15 /151. RY*( 3) N 6 0.55 2.38 0.033 18. BD ( 1) N 5 - C 15 /283. RY*( 1) C 16 0.99 2.00 0.040 18. BD ( 1) N 5 - C 15 /284. RY*( 2) C 16 0.85 1.66 0.034 18. BD ( 1) N 5 - C 15 /415. BD*( 2)Fe 1 - N 9 1.38 0.94 0.032 18. BD ( 1) N 5 - C 15 /416. BD*( 3)Fe 1 - N 9 1.20 1.07 0.032 18. BD ( 1) N 5 - C 15 /419. BD*( 1)Fe 1 - C 15 1.66 1.25 0.041 18. BD ( 1) N 5 - C 15 /422. BD*( 1) B 2 - N 5 4.49 1.30 0.068 18. BD ( 1) N 5 - C 15 /433. BD*( 1) N 5 - C 16 2.48 1.41 0.053 18. BD ( 1) N 5 - C 15 /436. BD*( 1) N 6 - H 27 4.61 1.34 0.070 18. BD ( 1) N 5 - C 15 /447. BD*( 1) C 16 - H 17 3.30 1.40 0.061 19. BD ( 2) N 5 - C 15 / 93. RY*( 5) B 2 0.63 1.11 0.024 19. BD ( 2) N 5 - C 15 /150. RY*( 2) N 6 0.72 1.36 0.029 19. BD ( 2) N 5 - C 15 /285. RY*( 3) C 16 2.94 1.42 0.060 19. BD ( 2) N 5 - C 15 /421. BD*( 1) B 2 - N 3 4.05 0.82 0.053 19. BD ( 2) N 5 - C 15 /423. BD*( 1) B 2 - N 7 4.05 0.82 0.053 19. BD ( 2) N 5 - C 15 /449. BD*( 2) C 16 - C 18 31.93 0.48 0.114 20. BD ( 1) N 5 - C 16 /270. RY*( 3) C 15 0.98 1.61 0.036 20. BD ( 1) N 5 - C 16 /272. RY*( 5) C 15 1.33 1.82 0.044 20. BD ( 1) N 5 - C 16 /306. RY*( 2) C 18 1.02 1.56 0.036 20. BD ( 1) N 5 - C 16 /308. RY*( 4) C 18 0.66 1.63 0.029 20. BD ( 1) N 5 - C 16 /419. BD*( 1)Fe 1 - C 15 2.37 1.24 0.049 20. BD ( 1) N 5 - C 16 /422. BD*( 1) B 2 - N 5 3.78 1.29 0.063 20. BD ( 1) N 5 - C 16 /431. BD*( 1) N 5 - C 15 2.51 1.45 0.054 20. BD ( 1) N 5 - C 16 /434. BD*( 1) N 6 - C 15 1.52 1.45 0.042 20. BD ( 1) N 5 - C 16 /435. BD*( 1) N 6 - C 18 1.62 1.38 0.042 20. BD ( 1) N 5 - C 16 /448. BD*( 1) C 16 - C 18 1.13 1.55 0.038 20. BD ( 1) N 5 - C 16 /450. BD*( 1) C 18 - H 28 4.71 1.38 0.072 21. BD ( 1) N 6 - C 15 /136. RY*( 3) N 5 0.56 2.21 0.032 21. BD ( 1) N 6 - C 15 /305. RY*( 1) C 18 0.68 1.96 0.033 21. BD ( 1) N 6 - C 15 /306. RY*( 2) C 18 1.27 1.62 0.041 21. BD ( 1) N 6 - C 15 /416. BD*( 3)Fe 1 - N 9 1.14 1.12 0.032 21. BD ( 1) N 6 - C 15 /418. BD*( 1)Fe 1 - C 10 0.51 1.30 0.023 21. BD ( 1) N 6 - C 15 /419. BD*( 1)Fe 1 - C 15 1.13 1.30 0.035 21. BD ( 1) N 6 - C 15 /420. BD*( 1)Fe 1 - C 19 0.51 1.30 0.023 21. BD ( 1) N 6 - C 15 /422. BD*( 1) B 2 - N 5 4.06 1.35 0.066 21. BD ( 1) N 6 - C 15 /435. BD*( 1) N 6 - C 18 2.20 1.44 0.050 21. BD ( 1) N 6 - C 15 /436. BD*( 1) N 6 - H 27 1.18 1.39 0.036 21. BD ( 1) N 6 - C 15 /450. BD*( 1) C 18 - H 28 2.70 1.44 0.056 22. BD ( 1) N 6 - C 18 /268. RY*( 1) C 15 2.33 1.91 0.060 22. BD ( 1) N 6 - C 18 /270. RY*( 3) C 15 1.68 1.63 0.047 22. BD ( 1) N 6 - C 18 /284. RY*( 2) C 16 0.62 1.67 0.029 22. BD ( 1) N 6 - C 18 /286. RY*( 4) C 16 0.85 1.65 0.034 22. BD ( 1) N 6 - C 18 /419. BD*( 1)Fe 1 - C 15 2.31 1.25 0.049 22. BD ( 1) N 6 - C 18 /431. BD*( 1) N 5 - C 15 1.54 1.47 0.043 22. BD ( 1) N 6 - C 18 /433. BD*( 1) N 5 - C 16 1.56 1.42 0.042 22. BD ( 1) N 6 - C 18 /434. BD*( 1) N 6 - C 15 2.48 1.47 0.054 22. BD ( 1) N 6 - C 18 /436. BD*( 1) N 6 - H 27 0.66 1.34 0.027 22. BD ( 1) N 6 - C 18 /447. BD*( 1) C 16 - H 17 4.87 1.41 0.074 22. BD ( 1) N 6 - C 18 /448. BD*( 1) C 16 - C 18 0.96 1.57 0.035 23. BD ( 1) N 6 - H 27 /268. RY*( 1) C 15 1.13 1.80 0.040 23. BD ( 1) N 6 - H 27 /270. RY*( 3) C 15 0.50 1.52 0.025 23. BD ( 1) N 6 - H 27 /305. RY*( 1) C 18 0.55 1.81 0.028 23. BD ( 1) N 6 - H 27 /431. BD*( 1) N 5 - C 15 2.09 1.36 0.048 23. BD ( 1) N 6 - H 27 /434. BD*( 1) N 6 - C 15 1.12 1.36 0.035 23. BD ( 1) N 6 - H 27 /448. BD*( 1) C 16 - C 18 1.54 1.46 0.042 24. BD ( 1) N 7 - C 19 / 91. RY*( 3) B 2 0.51 1.63 0.026 24. BD ( 1) N 7 - C 19 /181. RY*( 3) N 8 0.55 2.38 0.033 24. BD ( 1) N 7 - C 19 /335. RY*( 1) C 20 0.99 2.00 0.040 24. BD ( 1) N 7 - C 19 /336. RY*( 2) C 20 0.85 1.66 0.034 24. BD ( 1) N 7 - C 19 /415. BD*( 2)Fe 1 - N 9 1.38 0.94 0.032 24. BD ( 1) N 7 - C 19 /416. BD*( 3)Fe 1 - N 9 1.20 1.07 0.032 24. BD ( 1) N 7 - C 19 /420. BD*( 1)Fe 1 - C 19 1.66 1.25 0.041 24. BD ( 1) N 7 - C 19 /423. BD*( 1) B 2 - N 7 4.49 1.30 0.068 24. BD ( 1) N 7 - C 19 /439. BD*( 1) N 7 - C 20 2.48 1.41 0.053 24. BD ( 1) N 7 - C 19 /442. BD*( 1) N 8 - H 25 4.61 1.34 0.070 24. BD ( 1) N 7 - C 19 /451. BD*( 1) C 20 - H 21 3.30 1.40 0.061 25. BD ( 2) N 7 - C 19 / 93. RY*( 5) B 2 0.63 1.11 0.024 25. BD ( 2) N 7 - C 19 /180. RY*( 2) N 8 0.72 1.36 0.029 25. BD ( 2) N 7 - C 19 /337. RY*( 3) C 20 2.94 1.42 0.060 25. BD ( 2) N 7 - C 19 /421. BD*( 1) B 2 - N 3 4.05 0.82 0.053 25. BD ( 2) N 7 - C 19 /422. BD*( 1) B 2 - N 5 4.05 0.82 0.053 25. BD ( 2) N 7 - C 19 /453. BD*( 2) C 20 - C 22 31.93 0.48 0.114 26. BD ( 1) N 7 - C 20 /322. RY*( 3) C 19 0.98 1.61 0.036 26. BD ( 1) N 7 - C 20 /324. RY*( 5) C 19 1.33 1.82 0.044 26. BD ( 1) N 7 - C 20 /358. RY*( 2) C 22 1.02 1.56 0.036 26. BD ( 1) N 7 - C 20 /360. RY*( 4) C 22 0.66 1.63 0.029 26. BD ( 1) N 7 - C 20 /420. BD*( 1)Fe 1 - C 19 2.37 1.24 0.049 26. BD ( 1) N 7 - C 20 /423. BD*( 1) B 2 - N 7 3.78 1.29 0.063 26. BD ( 1) N 7 - C 20 /437. BD*( 1) N 7 - C 19 2.51 1.45 0.054 26. BD ( 1) N 7 - C 20 /440. BD*( 1) N 8 - C 19 1.52 1.45 0.042 26. BD ( 1) N 7 - C 20 /441. BD*( 1) N 8 - C 22 1.62 1.38 0.042 26. BD ( 1) N 7 - C 20 /452. BD*( 1) C 20 - C 22 1.13 1.55 0.038 26. BD ( 1) N 7 - C 20 /454. BD*( 1) C 22 - H 23 4.71 1.38 0.072 27. BD ( 1) N 8 - C 19 /166. RY*( 3) N 7 0.56 2.21 0.032 27. BD ( 1) N 8 - C 19 /357. RY*( 1) C 22 0.68 1.96 0.033 27. BD ( 1) N 8 - C 19 /358. RY*( 2) C 22 1.27 1.62 0.041 27. BD ( 1) N 8 - C 19 /416. BD*( 3)Fe 1 - N 9 1.14 1.12 0.032 27. BD ( 1) N 8 - C 19 /418. BD*( 1)Fe 1 - C 10 0.51 1.30 0.023 27. BD ( 1) N 8 - C 19 /419. BD*( 1)Fe 1 - C 15 0.51 1.30 0.023 27. BD ( 1) N 8 - C 19 /420. BD*( 1)Fe 1 - C 19 1.13 1.30 0.035 27. BD ( 1) N 8 - C 19 /423. BD*( 1) B 2 - N 7 4.06 1.35 0.066 27. BD ( 1) N 8 - C 19 /441. BD*( 1) N 8 - C 22 2.20 1.44 0.050 27. BD ( 1) N 8 - C 19 /442. BD*( 1) N 8 - H 25 1.18 1.39 0.036 27. BD ( 1) N 8 - C 19 /454. BD*( 1) C 22 - H 23 2.70 1.44 0.056 28. BD ( 1) N 8 - C 22 /320. RY*( 1) C 19 2.33 1.91 0.060 28. BD ( 1) N 8 - C 22 /322. RY*( 3) C 19 1.68 1.63 0.047 28. BD ( 1) N 8 - C 22 /336. RY*( 2) C 20 0.62 1.67 0.029 28. BD ( 1) N 8 - C 22 /338. RY*( 4) C 20 0.85 1.65 0.034 28. BD ( 1) N 8 - C 22 /420. BD*( 1)Fe 1 - C 19 2.31 1.25 0.049 28. BD ( 1) N 8 - C 22 /437. BD*( 1) N 7 - C 19 1.54 1.47 0.043 28. BD ( 1) N 8 - C 22 /439. BD*( 1) N 7 - C 20 1.56 1.42 0.042 28. BD ( 1) N 8 - C 22 /440. BD*( 1) N 8 - C 19 2.48 1.47 0.054 28. BD ( 1) N 8 - C 22 /442. BD*( 1) N 8 - H 25 0.66 1.34 0.027 28. BD ( 1) N 8 - C 22 /451. BD*( 1) C 20 - H 21 4.87 1.41 0.074 28. BD ( 1) N 8 - C 22 /452. BD*( 1) C 20 - C 22 0.96 1.57 0.035 29. BD ( 1) N 8 - H 25 /320. RY*( 1) C 19 1.13 1.80 0.040 29. BD ( 1) N 8 - H 25 /322. RY*( 3) C 19 0.50 1.52 0.025 29. BD ( 1) N 8 - H 25 /357. RY*( 1) C 22 0.55 1.81 0.028 29. BD ( 1) N 8 - H 25 /437. BD*( 1) N 7 - C 19 2.09 1.36 0.048 29. BD ( 1) N 8 - H 25 /440. BD*( 1) N 8 - C 19 1.12 1.36 0.035 29. BD ( 1) N 8 - H 25 /452. BD*( 1) C 20 - C 22 1.54 1.46 0.042 30. BD ( 1) C 11 - H 12 /421. BD*( 1) B 2 - N 3 0.65 1.06 0.024 30. BD ( 1) C 11 - H 12 /425. BD*( 1) N 3 - C 10 3.87 1.22 0.062 30. BD ( 1) C 11 - H 12 /429. BD*( 1) N 4 - C 13 2.34 1.15 0.046 30. BD ( 1) C 11 - H 12 /444. BD*( 1) C 11 - C 13 1.78 1.33 0.043 31. BD ( 1) C 11 - C 13 /105. RY*( 2) N 3 0.52 2.14 0.030 31. BD ( 1) C 11 - C 13 /209. RY*( 1) C 10 0.60 1.85 0.030 31. BD ( 1) C 11 - C 13 /421. BD*( 1) B 2 - N 3 5.55 1.24 0.074 31. BD ( 1) C 11 - C 13 /427. BD*( 1) N 3 - C 11 0.92 1.35 0.031 31. BD ( 1) C 11 - C 13 /429. BD*( 1) N 4 - C 13 0.66 1.33 0.026 31. BD ( 1) C 11 - C 13 /430. BD*( 1) N 4 - H 26 4.97 1.28 0.071 31. BD ( 1) C 11 - C 13 /443. BD*( 1) C 11 - H 12 1.75 1.34 0.043 31. BD ( 1) C 11 - C 13 /446. BD*( 1) C 13 - H 14 1.84 1.33 0.044 32. BD ( 2) C 11 - C 13 /107. RY*( 4) N 3 0.53 2.41 0.033 32. BD ( 2) C 11 - C 13 /120. RY*( 2) N 4 1.21 1.32 0.036 32. BD ( 2) C 11 - C 13 /426. BD*( 2) N 3 - C 10 14.39 0.40 0.075 33. BD ( 1) C 13 - H 14 /427. BD*( 1) N 3 - C 11 2.36 1.18 0.047 33. BD ( 1) C 13 - H 14 /428. BD*( 1) N 4 - C 10 3.66 1.24 0.060 33. BD ( 1) C 13 - H 14 /444. BD*( 1) C 11 - C 13 1.99 1.34 0.046 34. BD ( 1) C 16 - H 17 /422. BD*( 1) B 2 - N 5 0.65 1.06 0.024 34. BD ( 1) C 16 - H 17 /431. BD*( 1) N 5 - C 15 3.87 1.22 0.062 34. BD ( 1) C 16 - H 17 /435. BD*( 1) N 6 - C 18 2.34 1.15 0.046 34. BD ( 1) C 16 - H 17 /448. BD*( 1) C 16 - C 18 1.78 1.33 0.043 35. BD ( 1) C 16 - C 18 /135. RY*( 2) N 5 0.52 2.14 0.030 35. BD ( 1) C 16 - C 18 /268. RY*( 1) C 15 0.60 1.85 0.030 35. BD ( 1) C 16 - C 18 /422. BD*( 1) B 2 - N 5 5.55 1.24 0.074 35. BD ( 1) C 16 - C 18 /433. BD*( 1) N 5 - C 16 0.92 1.35 0.031 35. BD ( 1) C 16 - C 18 /435. BD*( 1) N 6 - C 18 0.66 1.33 0.026 35. BD ( 1) C 16 - C 18 /436. BD*( 1) N 6 - H 27 4.97 1.28 0.071 35. BD ( 1) C 16 - C 18 /447. BD*( 1) C 16 - H 17 1.75 1.34 0.043 35. BD ( 1) C 16 - C 18 /450. BD*( 1) C 18 - H 28 1.84 1.33 0.044 36. BD ( 2) C 16 - C 18 /137. RY*( 4) N 5 0.53 2.41 0.033 36. BD ( 2) C 16 - C 18 /150. RY*( 2) N 6 1.21 1.32 0.036 36. BD ( 2) C 16 - C 18 /432. BD*( 2) N 5 - C 15 14.39 0.40 0.075 37. BD ( 1) C 18 - H 28 /433. BD*( 1) N 5 - C 16 2.36 1.18 0.047 37. BD ( 1) C 18 - H 28 /434. BD*( 1) N 6 - C 15 3.66 1.24 0.060 37. BD ( 1) C 18 - H 28 /448. BD*( 1) C 16 - C 18 1.99 1.34 0.046 38. BD ( 1) C 20 - H 21 /423. BD*( 1) B 2 - N 7 0.65 1.06 0.024 38. BD ( 1) C 20 - H 21 /437. BD*( 1) N 7 - C 19 3.87 1.22 0.062 38. BD ( 1) C 20 - H 21 /441. BD*( 1) N 8 - C 22 2.34 1.15 0.046 38. BD ( 1) C 20 - H 21 /452. BD*( 1) C 20 - C 22 1.78 1.33 0.043 39. BD ( 1) C 20 - C 22 /165. RY*( 2) N 7 0.52 2.14 0.030 39. BD ( 1) C 20 - C 22 /320. RY*( 1) C 19 0.60 1.85 0.030 39. BD ( 1) C 20 - C 22 /423. BD*( 1) B 2 - N 7 5.55 1.24 0.074 39. BD ( 1) C 20 - C 22 /439. BD*( 1) N 7 - C 20 0.92 1.35 0.031 39. BD ( 1) C 20 - C 22 /441. BD*( 1) N 8 - C 22 0.66 1.33 0.026 39. BD ( 1) C 20 - C 22 /442. BD*( 1) N 8 - H 25 4.97 1.28 0.071 39. BD ( 1) C 20 - C 22 /451. BD*( 1) C 20 - H 21 1.75 1.34 0.043 39. BD ( 1) C 20 - C 22 /454. BD*( 1) C 22 - H 23 1.84 1.33 0.044 40. BD ( 2) C 20 - C 22 /167. RY*( 4) N 7 0.53 2.41 0.033 40. BD ( 2) C 20 - C 22 /180. RY*( 2) N 8 1.21 1.32 0.036 40. BD ( 2) C 20 - C 22 /438. BD*( 2) N 7 - C 19 14.39 0.40 0.075 41. BD ( 1) C 22 - H 23 /439. BD*( 1) N 7 - C 20 2.36 1.18 0.047 41. BD ( 1) C 22 - H 23 /440. BD*( 1) N 8 - C 19 3.66 1.24 0.060 41. BD ( 1) C 22 - H 23 /452. BD*( 1) C 20 - C 22 1.99 1.34 0.046 42. CR ( 1)Fe 1 /415. BD*( 2)Fe 1 - N 9 2.79 236.17 0.738 43. CR ( 2)Fe 1 /415. BD*( 2)Fe 1 - N 9 1.51 48.86 0.247 44. CR ( 3)Fe 1 /196. RY*( 3) N 9 0.95 6.11 0.068 44. CR ( 3)Fe 1 /209. RY*( 1) C 10 0.68 5.93 0.057 44. CR ( 3)Fe 1 /268. RY*( 1) C 15 0.68 5.93 0.057 44. CR ( 3)Fe 1 /320. RY*( 1) C 19 0.68 5.93 0.057 44. CR ( 3)Fe 1 /414. BD*( 1)Fe 1 - N 9 1.13 5.40 0.070 44. CR ( 3)Fe 1 /415. BD*( 2)Fe 1 - N 9 39.50 4.96 0.401 44. CR ( 3)Fe 1 /418. BD*( 1)Fe 1 - C 10 1.14 5.27 0.071 44. CR ( 3)Fe 1 /419. BD*( 1)Fe 1 - C 15 1.14 5.27 0.071 44. CR ( 3)Fe 1 /420. BD*( 1)Fe 1 - C 19 1.14 5.27 0.071 44. CR ( 3)Fe 1 /421. BD*( 1) B 2 - N 3 0.62 5.32 0.052 44. CR ( 3)Fe 1 /422. BD*( 1) B 2 - N 5 0.62 5.32 0.052 44. CR ( 3)Fe 1 /423. BD*( 1) B 2 - N 7 0.62 5.32 0.052 44. CR ( 3)Fe 1 /424. BD*( 1) B 2 - H 24 0.70 5.51 0.055 44. CR ( 3)Fe 1 /428. BD*( 1) N 4 - C 10 3.85 5.49 0.130 44. CR ( 3)Fe 1 /434. BD*( 1) N 6 - C 15 3.85 5.49 0.130 44. CR ( 3)Fe 1 /440. BD*( 1) N 8 - C 19 3.85 5.49 0.130 46. CR ( 5)Fe 1 /426. BD*( 2) N 3 - C 10 0.63 2.35 0.039 48. CR ( 7)Fe 1 /418. BD*( 1)Fe 1 - C 10 0.64 2.69 0.038 50. CR ( 9)Fe 1 /414. BD*( 1)Fe 1 - N 9 0.74 2.85 0.041 50. CR ( 9)Fe 1 /415. BD*( 2)Fe 1 - N 9 22.94 2.41 0.212 50. CR ( 9)Fe 1 /418. BD*( 1)Fe 1 - C 10 0.73 2.72 0.041 50. CR ( 9)Fe 1 /419. BD*( 1)Fe 1 - C 15 0.73 2.72 0.041 50. CR ( 9)Fe 1 /420. BD*( 1)Fe 1 - C 19 0.73 2.72 0.041 50. CR ( 9)Fe 1 /428. BD*( 1) N 4 - C 10 0.81 2.94 0.044 50. CR ( 9)Fe 1 /434. BD*( 1) N 6 - C 15 0.81 2.94 0.044 50. CR ( 9)Fe 1 /440. BD*( 1) N 8 - C 19 0.81 2.94 0.044 51. CR ( 1) B 2 /379. RY*( 1) H 24 0.57 7.42 0.058 51. CR ( 1) B 2 /425. BD*( 1) N 3 - C 10 1.09 7.38 0.081 51. CR ( 1) B 2 /427. BD*( 1) N 3 - C 11 1.15 7.33 0.082 51. CR ( 1) B 2 /431. BD*( 1) N 5 - C 15 1.09 7.38 0.081 51. CR ( 1) B 2 /433. BD*( 1) N 5 - C 16 1.15 7.33 0.082 51. CR ( 1) B 2 /437. BD*( 1) N 7 - C 19 1.09 7.38 0.081 51. CR ( 1) B 2 /439. BD*( 1) N 7 - C 20 1.15 7.33 0.082 52. CR ( 1) N 3 /209. RY*( 1) C 10 1.24 15.32 0.123 52. CR ( 1) N 3 /213. RY*( 5) C 10 1.04 15.25 0.113 52. CR ( 1) N 3 /216. RY*( 8) C 10 0.51 15.54 0.080 52. CR ( 1) N 3 /225. RY*( 2) C 11 2.10 15.07 0.159 52. CR ( 1) N 3 /425. BD*( 1) N 3 - C 10 0.62 14.87 0.086 53. CR ( 1) N 4 /211. RY*( 3) C 10 3.38 15.08 0.202 53. CR ( 1) N 4 /247. RY*( 2) C 13 2.17 15.04 0.161 53. CR ( 1) N 4 /428. BD*( 1) N 4 - C 10 0.60 14.93 0.085 54. CR ( 1) N 5 /268. RY*( 1) C 15 1.24 15.32 0.123 54. CR ( 1) N 5 /272. RY*( 5) C 15 1.04 15.25 0.113 54. CR ( 1) N 5 /275. RY*( 8) C 15 0.51 15.54 0.080 54. CR ( 1) N 5 /284. RY*( 2) C 16 2.10 15.07 0.159 54. CR ( 1) N 5 /431. BD*( 1) N 5 - C 15 0.62 14.87 0.086 55. CR ( 1) N 6 /270. RY*( 3) C 15 3.38 15.08 0.202 55. CR ( 1) N 6 /306. RY*( 2) C 18 2.17 15.04 0.161 55. CR ( 1) N 6 /434. BD*( 1) N 6 - C 15 0.60 14.93 0.085 56. CR ( 1) N 7 /320. RY*( 1) C 19 1.24 15.32 0.123 56. CR ( 1) N 7 /324. RY*( 5) C 19 1.04 15.25 0.113 56. CR ( 1) N 7 /327. RY*( 8) C 19 0.51 15.54 0.080 56. CR ( 1) N 7 /336. RY*( 2) C 20 2.10 15.07 0.159 56. CR ( 1) N 7 /437. BD*( 1) N 7 - C 19 0.62 14.87 0.086 57. CR ( 1) N 8 /322. RY*( 3) C 19 3.38 15.08 0.202 57. CR ( 1) N 8 /358. RY*( 2) C 22 2.17 15.04 0.161 57. CR ( 1) N 8 /440. BD*( 1) N 8 - C 19 0.60 14.93 0.085 58. CR ( 1) N 9 /415. BD*( 2)Fe 1 - N 9 1.57 14.19 0.136 59. CR ( 1) C 10 /119. RY*( 1) N 4 0.82 11.57 0.087 59. CR ( 1) C 10 /417. BD*( 4)Fe 1 - N 9 1.47 10.41 0.112 59. CR ( 1) C 10 /421. BD*( 1) B 2 - N 3 2.04 10.64 0.133 59. CR ( 1) C 10 /427. BD*( 1) N 3 - C 11 1.04 10.75 0.095 59. CR ( 1) C 10 /429. BD*( 1) N 4 - C 13 1.11 10.73 0.098 59. CR ( 1) C 10 /430. BD*( 1) N 4 - H 26 0.80 10.68 0.083 60. CR ( 1) C 11 /246. RY*( 1) C 13 1.21 11.24 0.104 60. CR ( 1) C 11 /247. RY*( 2) C 13 0.90 10.90 0.088 60. CR ( 1) C 11 /421. BD*( 1) B 2 - N 3 1.98 10.63 0.131 60. CR ( 1) C 11 /425. BD*( 1) N 3 - C 10 0.99 10.79 0.093 60. CR ( 1) C 11 /444. BD*( 1) C 11 - C 13 0.89 10.90 0.088 60. CR ( 1) C 11 /446. BD*( 1) C 13 - H 14 0.98 10.72 0.092 61. CR ( 1) C 13 /122. RY*( 4) N 4 0.54 11.21 0.069 61. CR ( 1) C 13 /224. RY*( 1) C 11 1.13 11.33 0.101 61. CR ( 1) C 13 /227. RY*( 4) C 11 0.95 10.98 0.091 61. CR ( 1) C 13 /428. BD*( 1) N 4 - C 10 1.05 10.80 0.095 61. CR ( 1) C 13 /430. BD*( 1) N 4 - H 26 0.79 10.67 0.082 61. CR ( 1) C 13 /443. BD*( 1) C 11 - H 12 0.96 10.74 0.091 61. CR ( 1) C 13 /444. BD*( 1) C 11 - C 13 1.10 10.90 0.098 62. CR ( 1) C 15 /149. RY*( 1) N 6 0.82 11.57 0.087 62. CR ( 1) C 15 /416. BD*( 3)Fe 1 - N 9 1.10 10.41 0.097 62. CR ( 1) C 15 /422. BD*( 1) B 2 - N 5 2.04 10.64 0.133 62. CR ( 1) C 15 /433. BD*( 1) N 5 - C 16 1.04 10.75 0.095 62. CR ( 1) C 15 /435. BD*( 1) N 6 - C 18 1.11 10.73 0.098 62. CR ( 1) C 15 /436. BD*( 1) N 6 - H 27 0.80 10.68 0.083 63. CR ( 1) C 16 /305. RY*( 1) C 18 1.21 11.24 0.104 63. CR ( 1) C 16 /306. RY*( 2) C 18 0.90 10.90 0.088 63. CR ( 1) C 16 /422. BD*( 1) B 2 - N 5 1.98 10.63 0.131 63. CR ( 1) C 16 /431. BD*( 1) N 5 - C 15 0.99 10.79 0.093 63. CR ( 1) C 16 /448. BD*( 1) C 16 - C 18 0.89 10.90 0.088 63. CR ( 1) C 16 /450. BD*( 1) C 18 - H 28 0.98 10.72 0.092 64. CR ( 1) C 18 /152. RY*( 4) N 6 0.54 11.21 0.069 64. CR ( 1) C 18 /283. RY*( 1) C 16 1.13 11.33 0.101 64. CR ( 1) C 18 /286. RY*( 4) C 16 0.95 10.98 0.091 64. CR ( 1) C 18 /434. BD*( 1) N 6 - C 15 1.05 10.80 0.095 64. CR ( 1) C 18 /436. BD*( 1) N 6 - H 27 0.79 10.67 0.082 64. CR ( 1) C 18 /447. BD*( 1) C 16 - H 17 0.96 10.74 0.091 64. CR ( 1) C 18 /448. BD*( 1) C 16 - C 18 1.10 10.90 0.098 65. CR ( 1) C 19 /179. RY*( 1) N 8 0.82 11.57 0.087 65. CR ( 1) C 19 /416. BD*( 3)Fe 1 - N 9 1.10 10.41 0.097 65. CR ( 1) C 19 /423. BD*( 1) B 2 - N 7 2.04 10.64 0.133 65. CR ( 1) C 19 /439. BD*( 1) N 7 - C 20 1.04 10.75 0.095 65. CR ( 1) C 19 /441. BD*( 1) N 8 - C 22 1.11 10.73 0.098 65. CR ( 1) C 19 /442. BD*( 1) N 8 - H 25 0.80 10.68 0.083 66. CR ( 1) C 20 /357. RY*( 1) C 22 1.21 11.24 0.104 66. CR ( 1) C 20 /358. RY*( 2) C 22 0.90 10.90 0.088 66. CR ( 1) C 20 /423. BD*( 1) B 2 - N 7 1.98 10.63 0.131 66. CR ( 1) C 20 /437. BD*( 1) N 7 - C 19 0.99 10.79 0.093 66. CR ( 1) C 20 /452. BD*( 1) C 20 - C 22 0.89 10.90 0.088 66. CR ( 1) C 20 /454. BD*( 1) C 22 - H 23 0.98 10.72 0.092 67. CR ( 1) C 22 /182. RY*( 4) N 8 0.54 11.21 0.069 67. CR ( 1) C 22 /335. RY*( 1) C 20 1.13 11.33 0.101 67. CR ( 1) C 22 /338. RY*( 4) C 20 0.95 10.98 0.091 67. CR ( 1) C 22 /440. BD*( 1) N 8 - C 19 1.05 10.80 0.095 67. CR ( 1) C 22 /442. BD*( 1) N 8 - H 25 0.79 10.67 0.082 67. CR ( 1) C 22 /451. BD*( 1) C 20 - H 21 0.96 10.74 0.091 67. CR ( 1) C 22 /452. BD*( 1) C 20 - C 22 1.10 10.90 0.098 68. LP ( 1)Fe 1 /194. RY*( 1) N 9 0.64 1.52 0.029 68. LP ( 1)Fe 1 /426. BD*( 2) N 3 - C 10 21.46 0.31 0.079 68. LP ( 1)Fe 1 /432. BD*( 2) N 5 - C 15 5.36 0.31 0.040 68. LP ( 1)Fe 1 /438. BD*( 2) N 7 - C 19 5.37 0.31 0.040 69. LP ( 2)Fe 1 /195. RY*( 2) N 9 0.64 1.52 0.029 69. LP ( 2)Fe 1 /432. BD*( 2) N 5 - C 15 16.10 0.31 0.069 69. LP ( 2)Fe 1 /438. BD*( 2) N 7 - C 19 16.10 0.31 0.069 70. LP ( 1) N 4 /120. RY*( 2) N 4 0.94 1.28 0.035 70. LP ( 1) N 4 /210. RY*( 2) C 10 1.18 1.23 0.038 70. LP ( 1) N 4 /212. RY*( 4) C 10 1.70 1.85 0.056 70. LP ( 1) N 4 /248. RY*( 3) C 13 2.76 1.20 0.058 70. LP ( 1) N 4 /394. RY*( 2) H 26 0.73 1.72 0.036 70. LP ( 1) N 4 /426. BD*( 2) N 3 - C 10 96.81 0.36 0.168 70. LP ( 1) N 4 /445. BD*( 2) C 11 - C 13 43.92 0.40 0.123 71. LP ( 1) N 6 /150. RY*( 2) N 6 0.94 1.28 0.035 71. LP ( 1) N 6 /269. RY*( 2) C 15 1.18 1.23 0.038 71. LP ( 1) N 6 /271. RY*( 4) C 15 1.70 1.85 0.056 71. LP ( 1) N 6 /307. RY*( 3) C 18 2.76 1.20 0.058 71. LP ( 1) N 6 /401. RY*( 2) H 27 0.73 1.72 0.036 71. LP ( 1) N 6 /432. BD*( 2) N 5 - C 15 96.81 0.36 0.168 71. LP ( 1) N 6 /449. BD*( 2) C 16 - C 18 43.92 0.40 0.123 72. LP ( 1) N 8 /180. RY*( 2) N 8 0.94 1.28 0.035 72. LP ( 1) N 8 /321. RY*( 2) C 19 1.18 1.23 0.038 72. LP ( 1) N 8 /323. RY*( 4) C 19 1.70 1.85 0.056 72. LP ( 1) N 8 /359. RY*( 3) C 22 2.76 1.20 0.058 72. LP ( 1) N 8 /387. RY*( 2) H 25 0.73 1.72 0.036 72. LP ( 1) N 8 /438. BD*( 2) N 7 - C 19 96.81 0.36 0.168 72. LP ( 1) N 8 /453. BD*( 2) C 20 - C 22 43.92 0.40 0.123 426. BD*( 2) N 3 - C 10 /112. RY*( 9) N 3 0.55 1.50 0.053 426. BD*( 2) N 3 - C 10 /120. RY*( 2) N 4 0.82 0.92 0.051 426. BD*( 2) N 3 - C 10 /210. RY*( 2) C 10 4.59 0.87 0.117 426. BD*( 2) N 3 - C 10 /212. RY*( 4) C 10 1.12 1.49 0.076 426. BD*( 2) N 3 - C 10 /416. BD*( 3)Fe 1 - N 9 1.64 0.16 0.028 426. BD*( 2) N 3 - C 10 /422. BD*( 1) B 2 - N 5 0.91 0.39 0.033 426. BD*( 2) N 3 - C 10 /423. BD*( 1) B 2 - N 7 0.91 0.39 0.033 426. BD*( 2) N 3 - C 10 /445. BD*( 2) C 11 - C 13 42.86 0.04 0.062 432. BD*( 2) N 5 - C 15 /142. RY*( 9) N 5 0.55 1.50 0.053 432. BD*( 2) N 5 - C 15 /150. RY*( 2) N 6 0.82 0.92 0.051 432. BD*( 2) N 5 - C 15 /269. RY*( 2) C 15 4.59 0.87 0.117 432. BD*( 2) N 5 - C 15 /271. RY*( 4) C 15 1.12 1.49 0.076 432. BD*( 2) N 5 - C 15 /417. BD*( 4)Fe 1 - N 9 1.23 0.16 0.025 432. BD*( 2) N 5 - C 15 /421. BD*( 1) B 2 - N 3 0.91 0.39 0.033 432. BD*( 2) N 5 - C 15 /423. BD*( 1) B 2 - N 7 0.91 0.39 0.033 432. BD*( 2) N 5 - C 15 /449. BD*( 2) C 16 - C 18 42.86 0.04 0.062 438. BD*( 2) N 7 - C 19 /172. RY*( 9) N 7 0.55 1.50 0.053 438. BD*( 2) N 7 - C 19 /180. RY*( 2) N 8 0.82 0.92 0.051 438. BD*( 2) N 7 - C 19 /321. RY*( 2) C 19 4.59 0.87 0.117 438. BD*( 2) N 7 - C 19 /323. RY*( 4) C 19 1.12 1.49 0.076 438. BD*( 2) N 7 - C 19 /417. BD*( 4)Fe 1 - N 9 1.23 0.16 0.025 438. BD*( 2) N 7 - C 19 /421. BD*( 1) B 2 - N 3 0.91 0.39 0.033 438. BD*( 2) N 7 - C 19 /422. BD*( 1) B 2 - N 5 0.91 0.39 0.033 438. BD*( 2) N 7 - C 19 /453. BD*( 2) C 20 - C 22 42.86 0.04 0.062 445. BD*( 2) C 11 - C 13 /226. RY*( 3) C 11 0.57 0.94 0.057 445. BD*( 2) C 11 - C 13 /228. RY*( 5) C 11 0.70 1.70 0.085 445. BD*( 2) C 11 - C 13 /248. RY*( 3) C 13 1.04 0.80 0.071 445. BD*( 2) C 11 - C 13 /250. RY*( 5) C 13 0.60 1.71 0.079 449. BD*( 2) C 16 - C 18 /285. RY*( 3) C 16 0.57 0.94 0.057 449. BD*( 2) C 16 - C 18 /287. RY*( 5) C 16 0.70 1.70 0.085 449. BD*( 2) C 16 - C 18 /307. RY*( 3) C 18 1.04 0.80 0.071 449. BD*( 2) C 16 - C 18 /309. RY*( 5) C 18 0.60 1.71 0.079 453. BD*( 2) C 20 - C 22 /337. RY*( 3) C 20 0.57 0.94 0.057 453. BD*( 2) C 20 - C 22 /339. RY*( 5) C 20 0.70 1.70 0.085 453. BD*( 2) C 20 - C 22 /359. RY*( 3) C 22 1.04 0.80 0.071 453. BD*( 2) C 20 - C 22 /361. RY*( 5) C 22 0.60 1.71 0.079 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H10BN7Fe) 1. BD ( 1)Fe 1 - N 9 1.97998 -1.04779 415(g),414(g),418(g),419(g) 420(g) 2. BD ( 2)Fe 1 - N 9 1.90458 -0.41776 414(g),418(g),419(g),420(g) 415(g),428(v),434(v),440(v) 196(g),424(r),84(g),215(v) 274(v),326(v),421(r),422(r) 423(r),425(v),431(v),437(v) 3. BD ( 3)Fe 1 - N 9 1.89077 -0.32166 420(g),419(g),426(v),416(g) 431(v),437(v),432(v),438(v) 73(g),214(v) 4. BD ( 4)Fe 1 - N 9 1.89077 -0.32166 418(g),419(g),420(g),432(v) 438(v),417(g),425(v),74(g) 5. BD ( 1)Fe 1 - C 10 1.90055 -0.50059 417(g),427(v),415(g),429(v) 419(g),420(g),432(v),438(v) 434(v),440(v),421(v),119(v) 424(r),418(g),105(v),422(r) 423(r) 6. BD ( 1)Fe 1 - C 15 1.90055 -0.50059 433(v),415(g),435(v),416(g) 418(g),420(g),426(v),438(v) 417(g),428(v),440(v),422(v) 149(v),424(r),419(g),135(v) 421(r),423(r) 7. BD ( 1)Fe 1 - C 19 1.90055 -0.50059 439(v),415(g),441(v),416(g) 418(g),419(g),426(v),432(v) 417(g),428(v),434(v),423(v) 179(v),424(r),420(g),165(v) 421(r),422(r) 8. BD ( 1) B 2 - N 3 1.96424 -0.71410 425(g),427(g),428(v),209(v) 444(v),433(v),439(v),134(v) 164(v),224(v),432(v),438(v) 9. BD ( 1) B 2 - N 5 1.96424 -0.71410 431(g),433(g),434(v),268(v) 448(v),427(v),439(v),104(v) 164(v),283(v),426(v),438(v) 10. BD ( 1) B 2 - N 7 1.96424 -0.71410 437(g),439(g),440(v),320(v) 452(v),427(v),433(v),104(v) 134(v),335(v),426(v),432(v) 11. BD ( 1) B 2 - H 24 1.97824 -0.46534 425(v),431(v),437(v) 12. BD ( 1) N 3 - C 10 1.97217 -0.86929 430(v),421(g),443(v),427(g) 418(g),417(v),415(v),224(v) 225(v),90(v),121(v) 13. BD ( 2) N 3 - C 10 1.86227 -0.39090 445(v),422(v),423(v),226(v) 92(v),120(v) 14. BD ( 1) N 3 - C 11 1.97750 -0.85605 446(v),421(g),425(g),418(v) 429(v),428(v),213(v),444(g) 247(v),211(v),249(v) 15. BD ( 1) N 4 - C 10 1.98176 -0.91600 421(v),446(v),429(g),417(v) 247(v),430(g),418(g),246(v) 106(v),419(v),420(v) 16. BD ( 1) N 4 - C 13 1.98079 -0.87429 443(v),428(g),418(v),209(v) 211(v),427(v),425(v),444(g) 227(v),430(g),225(v) 17. BD ( 1) N 4 - H 26 1.98836 -0.76357 425(v),444(v),209(v),428(g) 246(v),211(v) 18. BD ( 1) N 5 - C 15 1.97217 -0.86929 436(v),422(g),447(v),433(g) 419(g),415(v),416(v),283(v) 284(v),151(v),91(v) 19. BD ( 2) N 5 - C 15 1.86227 -0.39090 449(v),423(v),421(v),285(v) 150(v),93(v) 20. BD ( 1) N 5 - C 16 1.97750 -0.85605 450(v),422(g),431(g),419(v) 435(v),434(v),272(v),448(g) 306(v),270(v),308(v) 21. BD ( 1) N 6 - C 15 1.98176 -0.91600 422(v),450(v),435(g),306(v) 436(g),419(g),416(v),305(v) 136(v),418(v),420(v) 22. BD ( 1) N 6 - C 18 1.98079 -0.87429 447(v),434(g),419(v),268(v) 270(v),433(v),431(v),448(g) 286(v),436(g),284(v) 23. BD ( 1) N 6 - H 27 1.98836 -0.76357 431(v),448(v),268(v),434(g) 305(v),270(v) 24. BD ( 1) N 7 - C 19 1.97217 -0.86929 442(v),423(g),451(v),439(g) 420(g),415(v),416(v),335(v) 336(v),181(v),91(v) 25. BD ( 2) N 7 - C 19 1.86227 -0.39090 453(v),421(v),422(v),337(v) 180(v),93(v) 26. BD ( 1) N 7 - C 20 1.97750 -0.85605 454(v),423(g),437(g),420(v) 441(v),440(v),324(v),452(g) 358(v),322(v),360(v) 27. BD ( 1) N 8 - C 19 1.98176 -0.91600 423(v),454(v),441(g),358(v) 442(g),420(g),416(v),357(v) 166(v),418(v),419(v) 28. BD ( 1) N 8 - C 22 1.98079 -0.87429 451(v),440(g),420(v),320(v) 322(v),439(v),437(v),452(g) 338(v),442(g),336(v) 29. BD ( 1) N 8 - H 25 1.98836 -0.76357 437(v),452(v),320(v),440(g) 357(v),322(v) 30. BD ( 1) C 11 - H 12 1.98333 -0.62826 425(v),429(v),444(g),421(v) 31. BD ( 1) C 11 - C 13 1.97879 -0.80666 421(v),430(v),446(g),443(g) 427(g),429(g),209(r),105(v) 32. BD ( 2) C 11 - C 13 1.91170 -0.35196 426(v),120(v),107(v) 33. BD ( 1) C 13 - H 14 1.98553 -0.63864 428(v),427(v),444(g) 34. BD ( 1) C 16 - H 17 1.98333 -0.62826 431(v),435(v),448(g),422(v) 35. BD ( 1) C 16 - C 18 1.97879 -0.80666 422(v),436(v),450(g),447(g) 433(g),435(g),268(r),135(v) 36. BD ( 2) C 16 - C 18 1.91170 -0.35196 432(v),150(v),137(v) 37. BD ( 1) C 18 - H 28 1.98553 -0.63864 434(v),433(v),448(g) 38. BD ( 1) C 20 - H 21 1.98333 -0.62826 437(v),441(v),452(g),423(v) 39. BD ( 1) C 20 - C 22 1.97879 -0.80666 423(v),442(v),454(g),451(g) 439(g),441(g),320(r),165(v) 40. BD ( 2) C 20 - C 22 1.91170 -0.35196 438(v),180(v),167(v) 41. BD ( 1) C 22 - H 23 1.98553 -0.63864 440(v),439(v),452(g) 42. CR ( 1)Fe 1 2.00000 -236.10306 415(g) 43. CR ( 2)Fe 1 1.99998 -48.79494 415(g) 44. CR ( 3)Fe 1 1.98430 -4.89326 415(g),428(v),434(v),440(v) 418(g),419(g),420(g),414(g) 196(v),424(r),209(v),268(v) 320(v),421(r),422(r),423(r) 45. CR ( 4)Fe 1 1.99999 -25.95851 46. CR ( 5)Fe 1 1.99808 -2.30555 426(v),419(g),420(g) 47. CR ( 6)Fe 1 1.99999 -25.95851 48. CR ( 7)Fe 1 1.99808 -2.30555 418(g),432(v),438(v) 49. CR ( 8)Fe 1 1.99998 -25.99191 50. CR ( 9)Fe 1 1.97564 -2.34206 415(g),428(v),434(v),440(v) 418(g),419(g),420(g),414(g) 51. CR ( 1) B 2 1.99902 -6.78507 427(v),433(v),439(v),425(v) 431(v),437(v),379(v) 52. CR ( 1) N 3 1.99928 -14.27914 225(v),209(v),213(v),425(g) 216(v) 53. CR ( 1) N 4 1.99923 -14.32955 211(v),247(v),428(g) 54. CR ( 1) N 5 1.99928 -14.27914 284(v),268(v),272(v),431(g) 275(v) 55. CR ( 1) N 6 1.99923 -14.32955 270(v),306(v),434(g) 56. CR ( 1) N 7 1.99928 -14.27914 336(v),320(v),324(v),437(g) 327(v) 57. CR ( 1) N 8 1.99923 -14.32955 322(v),358(v),440(g) 58. CR ( 1) N 9 1.99985 -14.12572 415(g) 59. CR ( 1) C 10 1.99877 -10.20760 421(v),417(v),429(v),427(v) 119(v),430(v) 60. CR ( 1) C 11 1.99904 -10.19657 421(v),246(v),425(v),446(v) 247(v),444(g) 61. CR ( 1) C 13 1.99909 -10.20317 224(v),444(g),428(v),443(v) 227(v),430(v),122(v) 62. CR ( 1) C 15 1.99877 -10.20760 422(v),416(v),435(v),433(v) 149(v),436(v) 63. CR ( 1) C 16 1.99904 -10.19657 422(v),305(v),431(v),450(v) 306(v),448(g) 64. CR ( 1) C 18 1.99909 -10.20317 283(v),448(g),434(v),447(v) 286(v),436(v),152(v) 65. CR ( 1) C 19 1.99877 -10.20760 423(v),416(v),441(v),439(v) 179(v),442(v) 66. CR ( 1) C 20 1.99904 -10.19657 423(v),357(v),437(v),454(v) 358(v),452(g) 67. CR ( 1) C 22 1.99909 -10.20317 335(v),452(g),440(v),451(v) 338(v),442(v),182(v) 68. LP ( 1)Fe 1 1.85677 -0.26693 426(v),438(v),432(v),194(v) 69. LP ( 2)Fe 1 1.85677 -0.26693 432(v),438(v),195(v) 70. LP ( 1) N 4 1.58782 -0.31537 426(v),445(v),248(v),212(v) 210(v),120(g),394(v) 71. LP ( 1) N 6 1.58782 -0.31537 432(v),449(v),307(v),271(v) 269(v),150(g),401(v) 72. LP ( 1) N 8 1.58782 -0.31537 438(v),453(v),359(v),323(v) 321(v),180(g),387(v) 73. RY*( 1)Fe 1 0.00062 1.13347 74. RY*( 2)Fe 1 0.00062 1.13347 75. RY*( 3)Fe 1 0.00030 1.58162 76. RY*( 4)Fe 1 0.00025 1.86430 77. RY*( 5)Fe 1 0.00020 1.39848 78. RY*( 6)Fe 1 0.00020 1.39848 79. RY*( 7)Fe 1 0.00010 2.05365 80. RY*( 8)Fe 1 0.00006 2.83182 81. RY*( 9)Fe 1 0.00006 2.83182 82. RY*( 10)Fe 1 0.00004 2.62106 83. RY*( 11)Fe 1 0.00004 2.62106 84. RY*( 12)Fe 1 0.00002 1.50864 85. RY*( 13)Fe 1 0.00000 3.93190 86. RY*( 14)Fe 1 0.00000 3.93190 87. RY*( 15)Fe 1 0.00001 4.29451 88. RY*( 16)Fe 1 0.00000 4.19641 89. RY*( 1) B 2 0.00422 0.69722 90. RY*( 2) B 2 0.00276 0.75673 91. RY*( 3) B 2 0.00276 0.75673 92. RY*( 4) B 2 0.00175 0.71428 93. RY*( 5) B 2 0.00175 0.71428 94. RY*( 6) B 2 0.00122 1.29276 95. RY*( 7) B 2 0.00122 1.29276 96. RY*( 8) B 2 0.00080 1.07265 97. RY*( 9) B 2 0.00030 0.70364 98. RY*( 10) B 2 0.00026 1.31728 99. RY*( 11) B 2 0.00026 1.31728 100. RY*( 12) B 2 0.00015 0.54545 101. RY*( 13) B 2 0.00004 1.45271 102. RY*( 14) B 2 0.00004 1.45271 103. RY*( 15) B 2 0.00002 2.04883 104. RY*( 1) N 3 0.00256 1.18023 105. RY*( 2) N 3 0.00229 1.33804 106. RY*( 3) N 3 0.00135 1.29155 107. RY*( 4) N 3 0.00067 2.05668 108. RY*( 5) N 3 0.00044 1.82488 109. RY*( 6) N 3 0.00032 1.51687 110. RY*( 7) N 3 0.00027 1.24883 111. RY*( 8) N 3 0.00028 1.80055 112. RY*( 9) N 3 0.00023 1.53986 113. RY*( 10) N 3 0.00018 1.49527 114. RY*( 11) N 3 0.00011 2.06871 115. RY*( 12) N 3 0.00006 2.20773 116. RY*( 13) N 3 0.00007 2.50737 117. RY*( 14) N 3 0.00001 2.69234 118. RY*( 15) N 3 0.00002 2.83029 119. RY*( 1) N 4 0.00215 1.36240 120. RY*( 2) N 4 0.00128 0.96446 121. RY*( 3) N 4 0.00101 1.51448 122. RY*( 4) N 4 0.00053 1.00444 123. RY*( 5) N 4 0.00031 1.78705 124. RY*( 6) N 4 0.00026 1.62838 125. RY*( 7) N 4 0.00016 1.88458 126. RY*( 8) N 4 0.00008 1.78020 127. RY*( 9) N 4 0.00003 2.32980 128. RY*( 10) N 4 0.00004 1.06543 129. RY*( 11) N 4 0.00004 2.25592 130. RY*( 12) N 4 0.00004 2.33910 131. RY*( 13) N 4 0.00004 1.80788 132. RY*( 14) N 4 0.00001 1.62253 133. RY*( 15) N 4 0.00000 2.26008 134. RY*( 1) N 5 0.00256 1.18023 135. RY*( 2) N 5 0.00229 1.33804 136. RY*( 3) N 5 0.00135 1.29155 137. RY*( 4) N 5 0.00067 2.05668 138. RY*( 5) N 5 0.00044 1.82488 139. RY*( 6) N 5 0.00032 1.51687 140. RY*( 7) N 5 0.00027 1.25476 141. RY*( 8) N 5 0.00028 1.79462 142. RY*( 9) N 5 0.00023 1.53986 143. RY*( 10) N 5 0.00018 1.49527 144. RY*( 11) N 5 0.00011 2.06871 145. RY*( 12) N 5 0.00007 2.44228 146. RY*( 13) N 5 0.00006 2.27283 147. RY*( 14) N 5 0.00002 2.88753 148. RY*( 15) N 5 0.00001 2.63510 149. RY*( 1) N 6 0.00215 1.36240 150. RY*( 2) N 6 0.00128 0.96446 151. RY*( 3) N 6 0.00101 1.51448 152. RY*( 4) N 6 0.00053 1.00444 153. RY*( 5) N 6 0.00031 1.78705 154. RY*( 6) N 6 0.00026 1.62838 155. RY*( 7) N 6 0.00016 1.88458 156. RY*( 8) N 6 0.00008 1.78020 157. RY*( 9) N 6 0.00004 1.89736 158. RY*( 10) N 6 0.00004 2.31844 159. RY*( 11) N 6 0.00004 1.57769 160. RY*( 12) N 6 0.00004 1.55519 161. RY*( 13) N 6 0.00002 2.44945 162. RY*( 14) N 6 0.00001 1.62374 163. RY*( 15) N 6 0.00000 2.25887 164. RY*( 1) N 7 0.00256 1.18023 165. RY*( 2) N 7 0.00229 1.33804 166. RY*( 3) N 7 0.00135 1.29155 167. RY*( 4) N 7 0.00067 2.05668 168. RY*( 5) N 7 0.00044 1.82488 169. RY*( 6) N 7 0.00032 1.51687 170. RY*( 7) N 7 0.00027 1.25482 171. RY*( 8) N 7 0.00028 1.79456 172. RY*( 9) N 7 0.00023 1.53986 173. RY*( 10) N 7 0.00018 1.49527 174. RY*( 11) N 7 0.00011 2.06871 175. RY*( 12) N 7 0.00007 2.44211 176. RY*( 13) N 7 0.00006 2.27299 177. RY*( 14) N 7 0.00002 2.88753 178. RY*( 15) N 7 0.00001 2.63510 179. RY*( 1) N 8 0.00215 1.36240 180. RY*( 2) N 8 0.00128 0.96446 181. RY*( 3) N 8 0.00101 1.51448 182. RY*( 4) N 8 0.00053 1.00444 183. RY*( 5) N 8 0.00031 1.78705 184. RY*( 6) N 8 0.00026 1.62838 185. RY*( 7) N 8 0.00016 1.88458 186. RY*( 8) N 8 0.00008 1.78020 187. RY*( 9) N 8 0.00004 1.89742 188. RY*( 10) N 8 0.00004 2.31868 189. RY*( 11) N 8 0.00004 1.57760 190. RY*( 12) N 8 0.00004 1.55499 191. RY*( 13) N 8 0.00002 2.44945 192. RY*( 14) N 8 0.00001 1.62373 193. RY*( 15) N 8 0.00000 2.25888 194. RY*( 1) N 9 0.00080 1.25166 195. RY*( 2) N 9 0.00080 1.25166 196. RY*( 3) N 9 0.00071 1.22137 197. RY*( 4) N 9 0.00035 0.96292 198. RY*( 5) N 9 0.00035 0.96292 199. RY*( 6) N 9 0.00012 1.30904 200. RY*( 7) N 9 0.00006 1.28538 201. RY*( 8) N 9 0.00004 1.73781 202. RY*( 9) N 9 0.00004 1.73781 203. RY*( 10) N 9 0.00003 2.52034 204. RY*( 11) N 9 0.00001 1.86334 205. RY*( 12) N 9 0.00000 2.40284 206. RY*( 13) N 9 0.00000 2.39930 207. RY*( 14) N 9 0.00001 1.86688 208. RY*( 15) N 9 0.00001 0.83768 209. RY*( 1) C 10 0.00828 1.03995 210. RY*( 2) C 10 0.00529 0.91349 211. RY*( 3) C 10 0.00379 0.75404 212. RY*( 4) C 10 0.00300 1.53893 213. RY*( 5) C 10 0.00230 0.96879 214. RY*( 6) C 10 0.00183 0.93454 215. RY*( 7) C 10 0.00094 1.09312 216. RY*( 8) C 10 0.00065 1.25608 217. RY*( 9) C 10 0.00040 1.61843 218. RY*( 10) C 10 0.00038 2.58779 219. RY*( 11) C 10 0.00028 1.52987 220. RY*( 12) C 10 0.00015 1.77322 221. RY*( 13) C 10 0.00012 1.90737 222. RY*( 14) C 10 0.00010 1.07119 223. RY*( 15) C 10 0.00002 2.37992 224. RY*( 1) C 11 0.00396 1.13031 225. RY*( 2) C 11 0.00288 0.79183 226. RY*( 3) C 11 0.00220 1.02685 227. RY*( 4) C 11 0.00114 0.77564 228. RY*( 5) C 11 0.00059 1.78633 229. RY*( 6) C 11 0.00030 1.33015 230. RY*( 7) C 11 0.00018 1.49268 231. RY*( 8) C 11 0.00005 1.03860 232. RY*( 9) C 11 0.00006 1.56113 233. RY*( 10) C 11 0.00003 0.89837 234. RY*( 11) C 11 0.00004 0.87471 235. RY*( 12) C 11 0.00001 1.56648 236. RY*( 13) C 11 0.00002 1.64480 237. RY*( 14) C 11 0.00001 2.25812 238. RY*( 15) C 11 0.00002 1.61793 239. RY*( 1) H 12 0.00062 0.68233 240. RY*( 2) H 12 0.00042 0.86107 241. RY*( 3) H 12 0.00029 1.93030 242. RY*( 4) H 12 0.00016 0.92014 243. RY*( 5) H 12 0.00005 0.60377 244. RY*( 6) H 12 0.00002 2.30378 245. RY*( 7) H 12 0.00002 2.17645 246. RY*( 1) C 13 0.00380 1.04368 247. RY*( 2) C 13 0.00254 0.70745 248. RY*( 3) C 13 0.00209 0.88297 249. RY*( 4) C 13 0.00100 0.77527 250. RY*( 5) C 13 0.00071 1.79102 251. RY*( 6) C 13 0.00029 1.16415 252. RY*( 7) C 13 0.00014 1.35917 253. RY*( 8) C 13 0.00005 1.06530 254. RY*( 9) C 13 0.00002 1.32454 255. RY*( 10) C 13 0.00002 1.29315 256. RY*( 11) C 13 0.00001 0.97322 257. RY*( 12) C 13 0.00001 2.15694 258. RY*( 13) C 13 0.00001 2.10714 259. RY*( 14) C 13 0.00001 1.70604 260. RY*( 15) C 13 0.00000 0.98633 261. RY*( 1) H 14 0.00053 0.70360 262. RY*( 2) H 14 0.00038 1.82288 263. RY*( 3) H 14 0.00030 0.60129 264. RY*( 4) H 14 0.00015 0.98318 265. RY*( 5) H 14 0.00005 2.36395 266. RY*( 6) H 14 0.00003 0.65561 267. RY*( 7) H 14 0.00001 2.01574 268. RY*( 1) C 15 0.00828 1.03995 269. RY*( 2) C 15 0.00529 0.91349 270. RY*( 3) C 15 0.00379 0.75404 271. RY*( 4) C 15 0.00300 1.53893 272. RY*( 5) C 15 0.00230 0.96879 273. RY*( 6) C 15 0.00183 0.93454 274. RY*( 7) C 15 0.00094 1.09312 275. RY*( 8) C 15 0.00065 1.25608 276. RY*( 9) C 15 0.00040 1.61843 277. RY*( 10) C 15 0.00038 2.58779 278. RY*( 11) C 15 0.00028 1.52987 279. RY*( 12) C 15 0.00015 1.77322 280. RY*( 13) C 15 0.00012 1.90737 281. RY*( 14) C 15 0.00010 1.07119 282. RY*( 15) C 15 0.00002 2.37992 283. RY*( 1) C 16 0.00396 1.13031 284. RY*( 2) C 16 0.00288 0.79183 285. RY*( 3) C 16 0.00220 1.02685 286. RY*( 4) C 16 0.00114 0.77564 287. RY*( 5) C 16 0.00059 1.78633 288. RY*( 6) C 16 0.00030 1.33015 289. RY*( 7) C 16 0.00018 1.49268 290. RY*( 8) C 16 0.00006 1.51835 291. RY*( 9) C 16 0.00006 1.08138 292. RY*( 10) C 16 0.00004 0.87471 293. RY*( 11) C 16 0.00002 0.89258 294. RY*( 12) C 16 0.00002 1.67641 295. RY*( 13) C 16 0.00002 1.50810 296. RY*( 14) C 16 0.00001 2.34600 297. RY*( 15) C 16 0.00001 1.56261 298. RY*( 1) H 17 0.00062 0.68233 299. RY*( 2) H 17 0.00042 0.86107 300. RY*( 3) H 17 0.00029 1.93030 301. RY*( 4) H 17 0.00016 0.92014 302. RY*( 5) H 17 0.00005 0.60377 303. RY*( 6) H 17 0.00002 2.30444 304. RY*( 7) H 17 0.00002 2.17579 305. RY*( 1) C 18 0.00380 1.04368 306. RY*( 2) C 18 0.00254 0.70745 307. RY*( 3) C 18 0.00209 0.88297 308. RY*( 4) C 18 0.00100 0.77527 309. RY*( 5) C 18 0.00071 1.79102 310. RY*( 6) C 18 0.00029 1.16415 311. RY*( 7) C 18 0.00014 1.35917 312. RY*( 8) C 18 0.00005 1.06530 313. RY*( 9) C 18 0.00002 1.14099 314. RY*( 10) C 18 0.00002 1.32051 315. RY*( 11) C 18 0.00002 1.24954 316. RY*( 12) C 18 0.00002 2.16293 317. RY*( 13) C 18 0.00001 1.99786 318. RY*( 14) C 18 0.00001 1.61700 319. RY*( 15) C 18 0.00000 1.05853 320. RY*( 1) C 19 0.00828 1.03995 321. RY*( 2) C 19 0.00529 0.91349 322. RY*( 3) C 19 0.00379 0.75404 323. RY*( 4) C 19 0.00300 1.53893 324. RY*( 5) C 19 0.00230 0.96879 325. RY*( 6) C 19 0.00183 0.93454 326. RY*( 7) C 19 0.00094 1.09312 327. RY*( 8) C 19 0.00065 1.25608 328. RY*( 9) C 19 0.00040 1.61843 329. RY*( 10) C 19 0.00038 2.58779 330. RY*( 11) C 19 0.00028 1.52987 331. RY*( 12) C 19 0.00015 1.77322 332. RY*( 13) C 19 0.00012 1.90737 333. RY*( 14) C 19 0.00010 1.07119 334. RY*( 15) C 19 0.00002 2.37992 335. RY*( 1) C 20 0.00396 1.13031 336. RY*( 2) C 20 0.00288 0.79183 337. RY*( 3) C 20 0.00220 1.02685 338. RY*( 4) C 20 0.00114 0.77564 339. RY*( 5) C 20 0.00059 1.78633 340. RY*( 6) C 20 0.00030 1.33015 341. RY*( 7) C 20 0.00018 1.49268 342. RY*( 8) C 20 0.00006 1.51829 343. RY*( 9) C 20 0.00006 1.08143 344. RY*( 10) C 20 0.00004 0.87471 345. RY*( 11) C 20 0.00002 0.89258 346. RY*( 12) C 20 0.00002 1.67641 347. RY*( 13) C 20 0.00002 1.50817 348. RY*( 14) C 20 0.00001 2.34599 349. RY*( 15) C 20 0.00001 1.56255 350. RY*( 1) H 21 0.00062 0.68233 351. RY*( 2) H 21 0.00042 0.86107 352. RY*( 3) H 21 0.00029 1.93030 353. RY*( 4) H 21 0.00016 0.92014 354. RY*( 5) H 21 0.00005 0.60377 355. RY*( 6) H 21 0.00002 2.30444 356. RY*( 7) H 21 0.00002 2.17579 357. RY*( 1) C 22 0.00380 1.04368 358. RY*( 2) C 22 0.00254 0.70745 359. RY*( 3) C 22 0.00209 0.88297 360. RY*( 4) C 22 0.00100 0.77527 361. RY*( 5) C 22 0.00071 1.79102 362. RY*( 6) C 22 0.00029 1.16415 363. RY*( 7) C 22 0.00014 1.35917 364. RY*( 8) C 22 0.00005 1.06530 365. RY*( 9) C 22 0.00002 1.14098 366. RY*( 10) C 22 0.00002 1.32049 367. RY*( 11) C 22 0.00002 1.24954 368. RY*( 12) C 22 0.00002 2.16294 369. RY*( 13) C 22 0.00001 1.99788 370. RY*( 14) C 22 0.00001 1.61702 371. RY*( 15) C 22 0.00000 1.05850 372. RY*( 1) H 23 0.00053 0.70360 373. RY*( 2) H 23 0.00038 1.82288 374. RY*( 3) H 23 0.00030 0.60129 375. RY*( 4) H 23 0.00015 0.98318 376. RY*( 5) H 23 0.00005 2.36395 377. RY*( 6) H 23 0.00003 0.65561 378. RY*( 7) H 23 0.00001 2.01574 379. RY*( 1) H 24 0.00135 0.63654 380. RY*( 2) H 24 0.00056 0.88615 381. RY*( 3) H 24 0.00056 0.88615 382. RY*( 4) H 24 0.00026 1.11573 383. RY*( 5) H 24 0.00003 2.48087 384. RY*( 6) H 24 0.00001 1.90848 385. RY*( 7) H 24 0.00001 1.90848 386. RY*( 1) H 25 0.00115 0.56675 387. RY*( 2) H 25 0.00068 1.40588 388. RY*( 3) H 25 0.00061 0.80622 389. RY*( 4) H 25 0.00008 2.47030 390. RY*( 5) H 25 0.00005 1.71604 391. RY*( 6) H 25 0.00004 1.10497 392. RY*( 7) H 25 0.00002 1.30382 393. RY*( 1) H 26 0.00115 0.56675 394. RY*( 2) H 26 0.00068 1.40588 395. RY*( 3) H 26 0.00061 0.80622 396. RY*( 4) H 26 0.00008 2.47030 397. RY*( 5) H 26 0.00005 1.71604 398. RY*( 6) H 26 0.00004 1.10497 399. RY*( 7) H 26 0.00002 1.30382 400. RY*( 1) H 27 0.00115 0.56675 401. RY*( 2) H 27 0.00068 1.40588 402. RY*( 3) H 27 0.00061 0.80622 403. RY*( 4) H 27 0.00008 2.47030 404. RY*( 5) H 27 0.00005 1.71604 405. RY*( 6) H 27 0.00004 1.10497 406. RY*( 7) H 27 0.00002 1.30382 407. RY*( 1) H 28 0.00053 0.70360 408. RY*( 2) H 28 0.00038 1.82288 409. RY*( 3) H 28 0.00030 0.60129 410. RY*( 4) H 28 0.00015 0.98318 411. RY*( 5) H 28 0.00005 2.36395 412. RY*( 6) H 28 0.00003 0.65561 413. RY*( 7) H 28 0.00001 2.01574 414. BD*( 1)Fe 1 - N 9 0.04064 0.50799 415. BD*( 2)Fe 1 - N 9 0.07374 0.06609 416. BD*( 3)Fe 1 - N 9 0.06100 0.20437 417. BD*( 4)Fe 1 - N 9 0.06100 0.20437 418. BD*( 1)Fe 1 - C 10 0.09202 0.38040 419. BD*( 1)Fe 1 - C 15 0.09202 0.38040 420. BD*( 1)Fe 1 - C 19 0.09202 0.38040 421. BD*( 1) B 2 - N 3 0.03999 0.42977 422. BD*( 1) B 2 - N 5 0.03999 0.42977 423. BD*( 1) B 2 - N 7 0.03999 0.42977 424. BD*( 1) B 2 - H 24 0.00612 0.61282 425. BD*( 1) N 3 - C 10 0.02715 0.59381 426. BD*( 2) N 3 - C 10 0.45584 0.04453 438(r),432(r),445(v),210(g) 416(v),212(g),422(v),423(v) 120(v),112(g) 427. BD*( 1) N 3 - C 11 0.02918 0.54162 428. BD*( 1) N 4 - C 10 0.02195 0.59892 429. BD*( 1) N 4 - C 13 0.02400 0.52000 430. BD*( 1) N 4 - H 26 0.01668 0.47050 431. BD*( 1) N 5 - C 15 0.02715 0.59381 432. BD*( 2) N 5 - C 15 0.45584 0.04453 438(r),426(r),449(v),269(g) 271(g),417(v),421(v),423(v) 150(v),142(g) 433. BD*( 1) N 5 - C 16 0.02918 0.54162 434. BD*( 1) N 6 - C 15 0.02195 0.59892 435. BD*( 1) N 6 - C 18 0.02400 0.52000 436. BD*( 1) N 6 - H 27 0.01668 0.47050 437. BD*( 1) N 7 - C 19 0.02715 0.59381 438. BD*( 2) N 7 - C 19 0.45584 0.04453 432(r),426(r),453(v),321(g) 323(g),417(v),421(v),422(v) 180(v),172(g) 439. BD*( 1) N 7 - C 20 0.02918 0.54162 440. BD*( 1) N 8 - C 19 0.02195 0.59892 441. BD*( 1) N 8 - C 22 0.02400 0.52000 442. BD*( 1) N 8 - H 25 0.01668 0.47050 443. BD*( 1) C 11 - H 12 0.01140 0.53367 444. BD*( 1) C 11 - C 13 0.01077 0.69864 445. BD*( 2) C 11 - C 13 0.25981 0.08476 449(r),453(r),426(v),248(g) 228(g),250(g),226(g) 446. BD*( 1) C 13 - H 14 0.01024 0.52538 447. BD*( 1) C 16 - H 17 0.01140 0.53367 448. BD*( 1) C 16 - C 18 0.01077 0.69864 449. BD*( 2) C 16 - C 18 0.25981 0.08476 453(r),445(r),432(v),307(g) 287(g),309(g),285(g) 450. BD*( 1) C 18 - H 28 0.01024 0.52538 451. BD*( 1) C 20 - H 21 0.01140 0.53367 452. BD*( 1) C 20 - C 22 0.01077 0.69864 453. BD*( 2) C 20 - C 22 0.25981 0.08476 449(r),445(r),438(v),359(g) 339(g),361(g),337(g) 454. BD*( 1) C 22 - H 23 0.01024 0.52538 ------------------------------- Total Lewis 140.52344 ( 97.5857%) Valence non-Lewis 3.23964 ( 2.2497%) Rydberg non-Lewis 0.23693 ( 0.1645%) ------------------------------- Total unit 1 144.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 42 43 49 47 45 55 57 53 52 54 Sorting of NBOs: 56 58 59 65 62 61 64 67 60 63 Sorting of NBOs: 66 51 44 50 48 46 1 21 15 27 Sorting of NBOs: 28 16 22 24 18 12 20 14 26 35 Sorting of NBOs: 31 39 29 17 23 10 9 8 37 33 Sorting of NBOs: 41 38 34 30 7 5 6 11 2 19 Sorting of NBOs: 25 13 32 36 40 3 4 72 71 70 Sorting of NBOs: 68 69 432 438 426 415 445 449 453 416 Sorting of NBOs: 417 420 418 419 421 423 422 436 442 430 Sorting of NBOs: 414 429 435 441 454 450 446 443 447 451 Sorting of NBOs: 439 433 427 100 393 386 400 431 425 437 Sorting of NBOs: 440 434 428 263 409 374 302 243 354 424 Sorting of NBOs: 379 412 266 377 298 350 239 89 444 448 Sorting of NBOs: 452 407 261 372 97 306 247 358 92 93 Sorting of NBOs: 270 211 322 90 91 308 249 360 227 338 Sorting of NBOs: 286 336 284 225 388 395 402 208 299 351 Sorting of NBOs: 240 234 292 344 359 248 307 381 380 345 Sorting of NBOs: 293 233 210 321 269 353 301 242 325 214 Sorting of NBOs: 273 198 197 180 120 150 213 324 272 256 Sorting of NBOs: 375 410 264 260 122 152 182 285 337 226 Sorting of NBOs: 231 209 320 268 305 246 357 371 319 253 Sorting of NBOs: 312 364 128 222 281 333 96 291 343 274 Sorting of NBOs: 326 215 391 398 405 382 224 335 283 74 Sorting of NBOs: 73 365 313 310 362 251 104 134 164 196 Sorting of NBOs: 110 367 315 195 194 140 170 216 327 275 Sorting of NBOs: 200 166 136 106 95 94 255 392 406 399 Sorting of NBOs: 199 98 99 366 314 254 229 288 340 135 Sorting of NBOs: 165 105 252 311 363 179 149 119 77 78 Sorting of NBOs: 401 394 387 102 101 289 341 230 113 173 Sorting of NBOs: 143 295 347 84 121 181 151 139 169 109 Sorting of NBOs: 342 290 219 278 330 323 271 212 172 112 Sorting of NBOs: 142 190 160 232 349 297 235 189 159 75 Sorting of NBOs: 318 370 238 276 328 217 132 192 162 154 Sorting of NBOs: 124 184 236 346 294 259 397 390 404 201 Sorting of NBOs: 202 279 331 220 126 156 186 339 228 287 Sorting of NBOs: 183 123 153 361 250 309 171 141 111 131 Sorting of NBOs: 373 262 408 108 138 168 204 76 207 155 Sorting of NBOs: 125 185 157 187 280 221 332 384 385 352 Sorting of NBOs: 241 300 317 369 378 267 413 103 79 167 Sorting of NBOs: 137 107 114 144 174 258 257 316 368 304 Sorting of NBOs: 356 245 115 129 237 163 193 133 146 176 Sorting of NBOs: 244 355 303 158 188 127 130 348 296 411 Sorting of NBOs: 265 376 334 282 223 206 205 175 145 161 Sorting of NBOs: 191 403 396 389 383 116 203 277 329 218 Sorting of NBOs: 83 82 148 178 117 118 80 81 177 147 Sorting of NBOs: 86 85 88 87 Reordering of NBOs for storage: 42 43 49 47 45 55 57 53 52 54 Reordering of NBOs for storage: 56 58 59 65 62 61 64 67 60 63 Reordering of NBOs for storage: 66 51 44 50 48 46 1 21 15 27 Reordering of NBOs for storage: 28 16 22 24 18 12 20 14 26 35 Reordering of NBOs for storage: 31 39 29 17 23 10 9 8 37 33 Reordering of NBOs for storage: 41 38 34 30 7 5 6 11 2 19 Reordering of NBOs for storage: 25 13 32 36 40 3 4 72 71 70 Reordering of NBOs for storage: 68 69 432 438 426 415 445 449 453 416 Reordering of NBOs for storage: 417 420 418 419 421 423 422 436 442 430 Reordering of NBOs for storage: 414 429 435 441 454 450 446 443 447 451 Reordering of NBOs for storage: 439 433 427 431 425 437 440 434 428 424 Reordering of NBOs for storage: 444 448 452 100 393 386 400 263 409 374 Reordering of NBOs for storage: 302 243 354 379 412 266 377 298 350 239 Reordering of NBOs for storage: 89 407 261 372 97 306 247 358 92 93 Reordering of NBOs for storage: 270 211 322 90 91 308 249 360 227 338 Reordering of NBOs for storage: 286 336 284 225 388 395 402 208 299 351 Reordering of NBOs for storage: 240 234 292 344 359 248 307 381 380 345 Reordering of NBOs for storage: 293 233 210 321 269 353 301 242 325 214 Reordering of NBOs for storage: 273 198 197 180 120 150 213 324 272 256 Reordering of NBOs for storage: 375 410 264 260 122 152 182 285 337 226 Reordering of NBOs for storage: 231 209 320 268 305 246 357 371 319 253 Reordering of NBOs for storage: 312 364 128 222 281 333 96 291 343 274 Reordering of NBOs for storage: 326 215 391 398 405 382 224 335 283 74 Reordering of NBOs for storage: 73 365 313 310 362 251 104 134 164 196 Reordering of NBOs for storage: 110 367 315 195 194 140 170 216 327 275 Reordering of NBOs for storage: 200 166 136 106 95 94 255 392 406 399 Reordering of NBOs for storage: 199 98 99 366 314 254 229 288 340 135 Reordering of NBOs for storage: 165 105 252 311 363 179 149 119 77 78 Reordering of NBOs for storage: 401 394 387 102 101 289 341 230 113 173 Reordering of NBOs for storage: 143 295 347 84 121 181 151 139 169 109 Reordering of NBOs for storage: 342 290 219 278 330 323 271 212 172 112 Reordering of NBOs for storage: 142 190 160 232 349 297 235 189 159 75 Reordering of NBOs for storage: 318 370 238 276 328 217 132 192 162 154 Reordering of NBOs for storage: 124 184 236 346 294 259 397 390 404 201 Reordering of NBOs for storage: 202 279 331 220 126 156 186 339 228 287 Reordering of NBOs for storage: 183 123 153 361 250 309 171 141 111 131 Reordering of NBOs for storage: 373 262 408 108 138 168 204 76 207 155 Reordering of NBOs for storage: 125 185 157 187 280 221 332 384 385 352 Reordering of NBOs for storage: 241 300 317 369 378 267 413 103 79 167 Reordering of NBOs for storage: 137 107 114 144 174 258 257 316 368 304 Reordering of NBOs for storage: 356 245 115 129 237 163 193 133 146 176 Reordering of NBOs for storage: 244 355 303 158 188 127 130 348 296 411 Reordering of NBOs for storage: 265 376 334 282 223 206 205 175 145 161 Reordering of NBOs for storage: 191 403 396 389 383 116 203 277 329 218 Reordering of NBOs for storage: 83 82 148 178 117 118 80 81 177 147 Reordering of NBOs for storage: 86 85 88 87 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR Labels of output orbitals: CR CR CR CR CR CR BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD LP LP LP LP LP BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* GSVD: LWork= -5760 too small for GESVD, short by 27000 words or 27000 for optimal perf. GSVD: LWork= -148980 too small for GESVD, short by 735350 words or 735350 for optimal perf. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.000000000 0.000000000 -0.004743474 2 5 0.000000000 0.000000000 -0.001176790 3 7 0.000000920 -0.001482788 0.000698317 4 7 -0.000012888 0.001293901 0.003160492 5 7 0.001283672 0.000742191 0.000698317 6 7 -0.001114107 -0.000658112 0.003160492 7 7 -0.001284592 0.000740597 0.000698317 8 7 0.001126995 -0.000635789 0.003160492 9 7 0.000000000 -0.000000000 0.008775958 10 6 0.000004906 0.001146403 -0.002498380 11 6 0.000005446 0.000682255 -0.001418852 12 1 0.000000598 -0.000097524 0.001361353 13 6 0.000000027 0.000586447 -0.000485141 14 1 0.000000891 -0.001152485 0.000049278 15 6 -0.000995267 -0.000568953 -0.002498380 16 6 -0.000593573 -0.000336411 -0.001418852 17 1 0.000084159 0.000049280 0.001361353 18 6 -0.000507892 -0.000293200 -0.000485141 19 6 0.000990362 -0.000577450 -0.002498380 20 6 0.000588127 -0.000345844 -0.001418852 21 1 -0.000084757 0.000048244 0.001361353 22 6 0.000507865 -0.000293247 -0.000485141 23 1 -0.000998526 0.000575471 0.000049278 24 1 -0.000000000 -0.000000000 0.001505559 25 1 -0.000801315 0.000463609 -0.002320819 26 1 -0.000000840 -0.000925764 -0.002320819 27 1 0.000802155 0.000462154 -0.002320819 28 1 0.000997636 0.000577014 0.000049278 ------------------------------------------------------------------- Cartesian Forces: Max 0.008775958 RMS 0.001567413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008775958 RMS 0.000819749 Search for a local minimum. Step number 1 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01237 0.01237 0.01238 0.01933 0.02076 Eigenvalues --- 0.02076 0.02083 0.02195 0.02195 0.02207 Eigenvalues --- 0.02221 0.02221 0.02239 0.02330 0.02330 Eigenvalues --- 0.02411 0.02420 0.02420 0.02865 0.02865 Eigenvalues --- 0.02882 0.05297 0.05297 0.08652 0.08652 Eigenvalues --- 0.09597 0.09597 0.10625 0.15971 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16769 Eigenvalues --- 0.20661 0.21476 0.21476 0.22303 0.22303 Eigenvalues --- 0.22314 0.23474 0.24310 0.24323 0.24323 Eigenvalues --- 0.26070 0.26070 0.26363 0.35273 0.35273 Eigenvalues --- 0.35273 0.35382 0.35382 0.35382 0.41064 Eigenvalues --- 0.41064 0.42394 0.44095 0.44095 0.45891 Eigenvalues --- 0.45975 0.45975 0.45975 0.48041 0.48041 Eigenvalues --- 0.49253 0.50849 0.50849 0.52996 0.54174 Eigenvalues --- 0.54174 0.54192 0.78633 RFO step: Lambda=-2.58909831D-04 EMin= 1.23703777D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00350414 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77411 0.00878 0.00000 0.01116 0.01116 2.78527 R2 3.64848 0.00153 0.00000 0.00935 0.00935 3.65783 R3 3.64848 0.00153 0.00000 0.00935 0.00935 3.65783 R4 3.64848 0.00153 0.00000 0.00935 0.00935 3.65783 R5 2.94634 -0.00088 0.00000 -0.00346 -0.00347 2.94288 R6 2.94634 -0.00088 0.00000 -0.00346 -0.00347 2.94288 R7 2.94634 -0.00088 0.00000 -0.00346 -0.00347 2.94288 R8 2.29956 -0.00151 0.00000 -0.00641 -0.00641 2.29315 R9 2.56187 -0.00053 0.00000 -0.00099 -0.00099 2.56087 R10 2.60777 0.00030 0.00000 0.00054 0.00054 2.60831 R11 2.54918 0.00024 0.00000 0.00050 0.00050 2.54968 R12 2.62173 0.00014 0.00000 0.00033 0.00033 2.62206 R13 1.90860 -0.00249 0.00000 -0.00542 -0.00542 1.90318 R14 2.56187 -0.00053 0.00000 -0.00099 -0.00099 2.56087 R15 2.60777 0.00030 0.00000 0.00054 0.00054 2.60831 R16 2.54918 0.00024 0.00000 0.00050 0.00050 2.54968 R17 2.62173 0.00014 0.00000 0.00033 0.00033 2.62206 R18 1.90860 -0.00249 0.00000 -0.00542 -0.00542 1.90318 R19 2.56187 -0.00053 0.00000 -0.00099 -0.00099 2.56087 R20 2.60777 0.00030 0.00000 0.00054 0.00054 2.60831 R21 2.54918 0.00024 0.00000 0.00050 0.00050 2.54968 R22 2.62173 0.00014 0.00000 0.00033 0.00033 2.62206 R23 1.90860 -0.00249 0.00000 -0.00542 -0.00542 1.90318 R24 2.05235 -0.00136 0.00000 -0.00387 -0.00387 2.04848 R25 2.56690 -0.00038 0.00000 -0.00076 -0.00076 2.56615 R26 2.05060 -0.00115 0.00000 -0.00326 -0.00326 2.04734 R27 2.05235 -0.00136 0.00000 -0.00387 -0.00387 2.04848 R28 2.56690 -0.00038 0.00000 -0.00076 -0.00076 2.56615 R29 2.05060 -0.00115 0.00000 -0.00326 -0.00326 2.04734 R30 2.05235 -0.00136 0.00000 -0.00387 -0.00387 2.04848 R31 2.56690 -0.00038 0.00000 -0.00076 -0.00076 2.56615 R32 2.05060 -0.00115 0.00000 -0.00326 -0.00326 2.04734 A1 2.13663 0.00041 0.00000 0.00235 0.00235 2.13898 A2 2.13663 0.00041 0.00000 0.00235 0.00235 2.13898 A3 2.13663 0.00041 0.00000 0.00235 0.00235 2.13898 A4 1.63971 -0.00056 0.00000 -0.00320 -0.00320 1.63651 A5 1.63971 -0.00056 0.00000 -0.00320 -0.00320 1.63651 A6 1.63971 -0.00056 0.00000 -0.00320 -0.00320 1.63651 A7 1.86215 0.00003 0.00000 0.00036 0.00036 1.86251 A8 1.86215 0.00003 0.00000 0.00036 0.00036 1.86251 A9 1.95693 -0.00002 0.00000 -0.00033 -0.00033 1.95660 A10 1.86215 0.00003 0.00000 0.00036 0.00036 1.86251 A11 1.95693 -0.00002 0.00000 -0.00033 -0.00033 1.95660 A12 1.95693 -0.00002 0.00000 -0.00033 -0.00033 1.95660 A13 2.09414 0.00051 0.00000 0.00214 0.00214 2.09628 A14 2.26882 -0.00037 0.00000 -0.00155 -0.00155 2.26727 A15 1.92022 -0.00013 0.00000 -0.00059 -0.00059 1.91963 A16 1.93978 -0.00044 0.00000 -0.00169 -0.00169 1.93809 A17 2.14463 0.00036 0.00000 0.00176 0.00176 2.14639 A18 2.19878 0.00007 0.00000 -0.00007 -0.00007 2.19871 A19 2.09414 0.00051 0.00000 0.00214 0.00214 2.09628 A20 2.26882 -0.00037 0.00000 -0.00155 -0.00155 2.26727 A21 1.92022 -0.00013 0.00000 -0.00059 -0.00059 1.91963 A22 1.93978 -0.00044 0.00000 -0.00169 -0.00169 1.93809 A23 2.14463 0.00036 0.00000 0.00176 0.00176 2.14639 A24 2.19878 0.00007 0.00000 -0.00007 -0.00007 2.19871 A25 2.09414 0.00051 0.00000 0.00214 0.00214 2.09628 A26 2.26882 -0.00037 0.00000 -0.00155 -0.00155 2.26727 A27 1.92022 -0.00013 0.00000 -0.00059 -0.00059 1.91963 A28 1.93978 -0.00044 0.00000 -0.00169 -0.00169 1.93809 A29 2.14463 0.00036 0.00000 0.00176 0.00176 2.14639 A30 2.19878 0.00007 0.00000 -0.00007 -0.00007 2.19871 A31 1.99942 -0.00012 0.00000 -0.00012 -0.00012 1.99930 A32 2.44287 -0.00022 0.00000 -0.00126 -0.00126 2.44160 A33 1.84090 0.00035 0.00000 0.00139 0.00139 1.84228 A34 2.13151 0.00000 0.00000 0.00009 0.00009 2.13160 A35 1.87966 0.00000 0.00000 -0.00014 -0.00014 1.87952 A36 2.27202 -0.00000 0.00000 0.00005 0.00005 2.27207 A37 1.84422 0.00022 0.00000 0.00103 0.00103 1.84526 A38 2.14550 -0.00007 0.00000 -0.00029 -0.00029 2.14521 A39 2.29346 -0.00015 0.00000 -0.00074 -0.00074 2.29272 A40 1.99942 -0.00012 0.00000 -0.00012 -0.00012 1.99930 A41 2.44287 -0.00022 0.00000 -0.00126 -0.00126 2.44160 A42 1.84090 0.00035 0.00000 0.00139 0.00139 1.84228 A43 2.13151 0.00000 0.00000 0.00009 0.00009 2.13160 A44 1.87966 0.00000 0.00000 -0.00014 -0.00014 1.87952 A45 2.27202 -0.00000 0.00000 0.00005 0.00005 2.27207 A46 1.84422 0.00022 0.00000 0.00103 0.00103 1.84526 A47 2.14550 -0.00007 0.00000 -0.00029 -0.00029 2.14521 A48 2.29346 -0.00015 0.00000 -0.00074 -0.00074 2.29272 A49 1.99942 -0.00012 0.00000 -0.00012 -0.00012 1.99930 A50 2.44287 -0.00022 0.00000 -0.00126 -0.00126 2.44160 A51 1.84090 0.00035 0.00000 0.00139 0.00139 1.84228 A52 2.13151 0.00000 0.00000 0.00009 0.00009 2.13160 A53 1.87966 0.00000 0.00000 -0.00014 -0.00014 1.87952 A54 2.27202 -0.00000 0.00000 0.00005 0.00005 2.27207 A55 1.84422 0.00022 0.00000 0.00103 0.00103 1.84526 A56 2.14550 -0.00007 0.00000 -0.00029 -0.00029 2.14521 A57 2.29346 -0.00015 0.00000 -0.00074 -0.00074 2.29272 D1 3.14159 -0.00000 0.00000 -0.00010 -0.00010 3.14150 D2 0.00000 -0.00000 0.00000 -0.00007 -0.00007 -0.00007 D3 -0.82241 0.00032 0.00000 0.00175 0.00174 -0.82066 D4 2.31919 0.00032 0.00000 0.00177 0.00177 2.32095 D5 0.82241 -0.00032 0.00000 -0.00194 -0.00194 0.82047 D6 -2.31919 -0.00032 0.00000 -0.00191 -0.00191 -2.32110 D7 3.14159 -0.00000 0.00000 -0.00010 -0.00010 3.14150 D8 0.00000 -0.00000 0.00000 -0.00007 -0.00007 -0.00007 D9 0.82241 -0.00032 0.00000 -0.00194 -0.00194 0.82047 D10 -2.31919 -0.00032 0.00000 -0.00191 -0.00191 -2.32110 D11 -0.82241 0.00032 0.00000 0.00175 0.00174 -0.82066 D12 2.31919 0.00032 0.00000 0.00177 0.00177 2.32095 D13 3.14159 -0.00000 0.00000 -0.00010 -0.00010 3.14150 D14 0.00000 -0.00000 0.00000 -0.00007 -0.00007 -0.00007 D15 -0.82241 0.00032 0.00000 0.00175 0.00174 -0.82066 D16 2.31919 0.00032 0.00000 0.00177 0.00177 2.32095 D17 0.82241 -0.00032 0.00000 -0.00194 -0.00194 0.82047 D18 -2.31919 -0.00032 0.00000 -0.00191 -0.00191 -2.32110 D19 0.99280 0.00003 0.00000 0.00026 0.00026 0.99306 D20 -2.14879 0.00003 0.00000 0.00021 0.00021 -2.14859 D21 -0.99280 -0.00003 0.00000 -0.00049 -0.00049 -0.99328 D22 2.14879 -0.00003 0.00000 -0.00054 -0.00054 2.14826 D23 3.14159 -0.00000 0.00000 -0.00011 -0.00011 3.14148 D24 -0.00000 -0.00000 0.00000 -0.00017 -0.00017 -0.00017 D25 -0.99280 -0.00003 0.00000 -0.00049 -0.00049 -0.99328 D26 2.14879 -0.00003 0.00000 -0.00054 -0.00054 2.14826 D27 0.99280 0.00003 0.00000 0.00026 0.00026 0.99306 D28 -2.14879 0.00003 0.00000 0.00021 0.00021 -2.14859 D29 3.14159 -0.00000 0.00000 -0.00011 -0.00011 3.14148 D30 0.00000 -0.00000 0.00000 -0.00017 -0.00017 -0.00017 D31 0.99280 0.00003 0.00000 0.00026 0.00026 0.99306 D32 -2.14879 0.00003 0.00000 0.00021 0.00021 -2.14859 D33 -0.99280 -0.00003 0.00000 -0.00049 -0.00049 -0.99328 D34 2.14879 -0.00003 0.00000 -0.00054 -0.00054 2.14826 D35 3.14159 -0.00000 0.00000 -0.00011 -0.00011 3.14148 D36 0.00000 -0.00000 0.00000 -0.00017 -0.00017 -0.00017 D37 -0.00000 0.00000 0.00000 0.00018 0.00018 0.00018 D38 3.14159 0.00000 0.00000 0.00016 0.00016 -3.14143 D39 3.14159 0.00000 0.00000 0.00022 0.00022 -3.14137 D40 0.00000 0.00000 0.00000 0.00020 0.00020 0.00020 D41 0.00000 -0.00000 0.00000 -0.00006 -0.00006 -0.00006 D42 3.14159 -0.00000 0.00000 -0.00010 -0.00010 3.14150 D43 3.14159 -0.00000 0.00000 -0.00011 -0.00011 3.14148 D44 0.00000 -0.00000 0.00000 -0.00014 -0.00014 -0.00014 D45 3.14159 -0.00000 0.00000 -0.00021 -0.00021 3.14138 D46 0.00000 -0.00000 0.00000 -0.00019 -0.00019 -0.00019 D47 -0.00000 -0.00000 0.00000 -0.00006 -0.00006 -0.00006 D48 3.14159 -0.00000 0.00000 -0.00004 -0.00004 3.14156 D49 0.00000 0.00000 0.00000 0.00010 0.00010 0.00010 D50 3.14159 0.00000 0.00000 0.00012 0.00012 -3.14147 D51 -3.14159 -0.00000 0.00000 -0.00006 -0.00006 3.14154 D52 0.00000 -0.00000 0.00000 -0.00004 -0.00004 -0.00004 D53 0.00000 0.00000 0.00000 0.00018 0.00018 0.00018 D54 3.14159 0.00000 0.00000 0.00016 0.00016 -3.14143 D55 3.14159 0.00000 0.00000 0.00022 0.00022 -3.14137 D56 0.00000 0.00000 0.00000 0.00020 0.00020 0.00020 D57 -0.00000 -0.00000 0.00000 -0.00006 -0.00006 -0.00006 D58 3.14159 -0.00000 0.00000 -0.00010 -0.00010 3.14150 D59 3.14159 -0.00000 0.00000 -0.00011 -0.00011 3.14148 D60 -0.00000 -0.00000 0.00000 -0.00014 -0.00014 -0.00014 D61 3.14159 -0.00000 0.00000 -0.00021 -0.00021 3.14138 D62 0.00000 -0.00000 0.00000 -0.00019 -0.00019 -0.00019 D63 -0.00000 -0.00000 0.00000 -0.00006 -0.00006 -0.00006 D64 3.14159 -0.00000 0.00000 -0.00004 -0.00004 3.14156 D65 -0.00000 0.00000 0.00000 0.00010 0.00010 0.00010 D66 3.14159 0.00000 0.00000 0.00012 0.00012 -3.14147 D67 -3.14159 -0.00000 0.00000 -0.00006 -0.00006 3.14154 D68 0.00000 -0.00000 0.00000 -0.00004 -0.00004 -0.00004 D69 -0.00000 0.00000 0.00000 0.00018 0.00018 0.00018 D70 3.14159 0.00000 0.00000 0.00016 0.00016 -3.14143 D71 3.14159 0.00000 0.00000 0.00022 0.00022 -3.14137 D72 -0.00000 0.00000 0.00000 0.00020 0.00020 0.00020 D73 -0.00000 -0.00000 0.00000 -0.00006 -0.00006 -0.00006 D74 -3.14159 -0.00000 0.00000 -0.00010 -0.00010 3.14150 D75 3.14159 -0.00000 0.00000 -0.00011 -0.00011 3.14148 D76 0.00000 -0.00000 0.00000 -0.00014 -0.00014 -0.00014 D77 3.14159 -0.00000 0.00000 -0.00021 -0.00021 3.14138 D78 0.00000 -0.00000 0.00000 -0.00019 -0.00019 -0.00019 D79 -0.00000 -0.00000 0.00000 -0.00006 -0.00006 -0.00006 D80 3.14159 -0.00000 0.00000 -0.00004 -0.00004 3.14156 D81 -0.00000 0.00000 0.00000 0.00010 0.00010 0.00010 D82 3.14159 0.00000 0.00000 0.00012 0.00012 -3.14147 D83 -3.14159 -0.00000 0.00000 -0.00006 -0.00006 3.14154 D84 0.00000 -0.00000 0.00000 -0.00004 -0.00004 -0.00004 D85 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 D86 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D87 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D88 0.00000 -0.00000 0.00000 -0.00004 -0.00004 -0.00004 D89 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 D90 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D91 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D92 0.00000 -0.00000 0.00000 -0.00004 -0.00004 -0.00004 D93 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 D94 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D95 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D96 0.00000 -0.00000 0.00000 -0.00004 -0.00004 -0.00004 Item Value Threshold Converged? Maximum Force 0.008776 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.024868 0.001800 NO RMS Displacement 0.003502 0.001200 NO Predicted change in Energy=-1.295371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.000000 0.000000 1.435152 2 5 0 -0.000000 0.000000 -1.534403 3 7 0 0.000024 1.442834 -0.948380 4 7 0 -0.000256 2.969040 0.570899 5 7 0 -1.249543 -0.721396 -0.948380 6 7 0 -2.571136 -1.484742 0.570899 7 7 0 1.249519 -0.721438 -0.948380 8 7 0 2.571392 -1.484298 0.570899 9 7 0 0.000000 0.000000 2.909054 10 6 0 -0.000107 1.631510 0.393577 11 6 0 0.000220 2.661644 -1.596156 12 1 0 0.000448 2.739934 -2.677333 13 6 0 0.000025 3.633159 -0.647380 14 1 0 0.000079 4.713494 -0.728901 15 6 0 -1.412875 -0.815847 0.393577 16 6 0 -2.305161 -1.330631 -1.596156 17 1 0 -2.373076 -1.369579 -2.677333 18 6 0 -3.146421 -1.816558 -0.647380 19 6 0 1.412982 -0.815662 0.393577 20 6 0 2.304941 -1.331012 -1.596156 21 1 0 2.372628 -1.370355 -2.677333 22 6 0 3.146395 -1.816601 -0.647380 23 1 0 4.081966 -2.356815 -0.728901 24 1 0 0.000000 0.000000 -2.747885 25 1 0 2.945951 -1.700377 1.480460 26 1 0 -0.000406 3.401457 1.480460 27 1 0 -2.945545 -1.701080 1.480460 28 1 0 -4.082045 -2.356678 -0.728901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 B 2.969554 0.000000 3 N 2.786215 1.557303 0.000000 4 N 3.092270 3.639711 2.153489 0.000000 5 N 2.786215 1.557303 2.499062 4.181895 0.000000 6 N 3.092270 3.639711 4.182078 5.142528 2.153489 7 N 2.786215 1.557303 2.499062 4.182078 2.499062 8 N 3.092270 3.639711 4.181895 5.142528 4.182078 9 N 1.473902 4.443456 4.118442 3.779176 4.118442 10 C 1.935640 2.525654 1.355156 1.349233 2.982969 11 C 4.034002 2.662360 1.380258 2.188748 3.664216 12 H 4.941636 2.968759 2.161422 3.256301 4.066025 13 C 4.187694 3.739873 2.210910 1.387536 4.540283 14 H 5.186535 4.781825 3.278015 2.175453 5.581017 15 C 1.935640 2.525654 2.983082 4.043799 1.355156 16 C 4.034002 2.662360 3.664097 5.338154 1.380258 17 H 4.941636 2.968759 4.065778 5.916494 2.161422 18 C 4.187694 3.739873 4.540303 5.855297 2.210910 19 C 1.935640 2.525654 2.982969 4.043842 2.983082 20 C 4.034002 2.662360 3.664216 5.338587 3.664097 21 H 4.941636 2.968759 4.066025 5.917089 4.065778 22 C 4.187694 3.739873 4.540283 5.855594 4.540303 23 H 5.186535 4.781825 5.581017 6.835111 5.581017 24 H 4.183037 1.213483 2.306510 4.453036 2.306510 25 H 3.401759 4.545251 4.945455 5.595614 4.945689 26 H 3.401759 4.545251 3.120171 1.007118 4.945455 27 H 3.401759 4.545251 4.945689 5.595717 3.120171 28 H 5.186535 4.781825 5.581017 6.834746 3.278015 6 7 8 9 10 6 N 0.000000 7 N 4.181895 0.000000 8 N 5.142528 2.153489 0.000000 9 N 3.779176 4.118442 3.779176 0.000000 10 C 4.043842 2.983082 4.043799 2.998240 0.000000 11 C 5.338587 3.664097 5.338154 5.232711 2.240584 12 H 5.917089 4.065778 5.916494 6.222134 3.264827 13 C 5.855594 4.540303 5.855297 5.084099 2.256145 14 H 6.835111 5.581017 6.834746 5.954136 3.280028 15 C 1.349233 2.982969 4.043842 2.998240 2.825857 16 C 2.188748 3.664216 5.338587 5.232711 4.248128 17 H 3.256301 4.066025 5.917089 6.222134 4.905915 18 C 1.387536 4.540283 5.855594 5.084099 4.782473 19 C 4.043799 1.355156 1.349233 2.998240 2.825857 20 C 5.338154 1.380258 2.188748 5.232711 4.248390 21 H 5.916494 2.161422 3.256301 6.222134 4.906277 22 C 5.855297 2.210910 1.387536 5.084099 4.782629 23 H 6.834746 3.278015 2.175453 5.954136 5.816357 24 H 4.453036 2.306510 4.453036 5.656939 3.539860 25 H 5.595717 3.120171 1.007118 3.689281 4.578432 26 H 5.595614 4.945689 5.595717 3.689281 2.077024 27 H 1.007118 4.945455 5.595614 3.689281 4.578545 28 H 2.175453 5.581017 6.835111 5.954136 5.816168 11 12 13 14 15 11 C 0.000000 12 H 1.084008 0.000000 13 C 1.357946 2.217783 0.000000 14 H 2.227604 2.773324 1.083406 0.000000 15 C 4.248390 4.906277 4.782629 5.816357 0.000000 16 C 4.610102 4.801487 5.554573 6.526692 2.240584 17 H 4.801275 4.745705 5.897432 6.814105 3.264827 18 C 5.554801 5.897890 6.292816 7.249046 2.256145 19 C 4.248128 4.905915 4.782473 5.816168 2.825857 20 C 4.610102 4.801275 5.554801 6.526911 4.248128 21 H 4.801487 4.745705 5.897890 6.814587 4.905915 22 C 5.554573 5.897432 6.292816 7.249006 4.782473 23 H 6.526692 6.814105 7.249046 8.164010 5.816168 24 H 2.900143 2.740842 4.196661 5.127701 3.539860 25 H 6.096730 6.758668 6.453897 7.395753 4.578545 26 H 3.164315 4.210090 2.140418 2.569574 4.578432 27 H 6.097250 6.759343 6.454316 7.396265 2.077024 28 H 6.526911 6.814587 7.249006 8.164010 3.280028 16 17 18 19 20 16 C 0.000000 17 H 1.084008 0.000000 18 C 1.357946 2.217783 0.000000 19 C 4.248390 4.906277 4.782629 0.000000 20 C 4.610102 4.801487 5.554573 2.240584 0.000000 21 H 4.801275 4.745705 5.897432 3.264827 1.084008 22 C 5.554801 5.897890 6.292816 2.256145 1.357946 23 H 6.526911 6.814587 7.249006 3.280028 2.227604 24 H 2.900143 2.740842 4.196661 3.539860 2.900143 25 H 6.097250 6.759343 6.454316 2.077024 3.164315 26 H 6.096730 6.758668 6.453897 4.578545 6.097250 27 H 3.164315 4.210090 2.140418 4.578432 6.096730 28 H 2.227604 2.773324 1.083406 5.816357 6.526692 21 22 23 24 25 21 H 0.000000 22 C 2.217783 0.000000 23 H 2.773324 1.083406 0.000000 24 H 2.740842 4.196661 5.127701 0.000000 25 H 4.210090 2.140418 2.569574 5.426676 0.000000 26 H 6.759343 6.454316 7.396265 5.426676 5.891496 27 H 6.758668 6.453897 7.395753 5.426676 5.891496 28 H 6.814105 7.249046 8.164010 5.127701 7.396265 26 27 28 26 H 0.000000 27 H 5.891496 0.000000 28 H 7.395753 2.569574 0.000000 Stoichiometry C9H10BFeN7 Framework group C3[C3(HBFeN),X(C9H9N6)] Deg. of freedom 26 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 1.433390 2 5 0 0.000000 0.000000 -1.536165 3 7 0 0.000149 1.442834 -0.950142 4 7 0 0.000000 2.969040 0.569137 5 7 0 -1.249605 -0.721288 -0.950142 6 7 0 -2.571264 -1.484520 0.569137 7 7 0 1.249456 -0.721546 -0.950142 8 7 0 2.571264 -1.484520 0.569137 9 7 0 0.000000 0.000000 2.907292 10 6 0 0.000034 1.631510 0.391815 11 6 0 0.000450 2.661644 -1.597918 12 1 0 0.000684 2.739934 -2.679095 13 6 0 0.000339 3.633159 -0.649142 14 1 0 0.000486 4.713493 -0.730663 15 6 0 -1.412946 -0.815725 0.391815 16 6 0 -2.305276 -1.330433 -1.597918 17 1 0 -2.373195 -1.369374 -2.679095 18 6 0 -3.146577 -1.816286 -0.649142 19 6 0 1.412912 -0.815784 0.391815 20 6 0 2.304826 -1.331211 -1.597918 21 1 0 2.372510 -1.370560 -2.679095 22 6 0 3.146239 -1.816873 -0.649142 23 1 0 4.081762 -2.357167 -0.730663 24 1 0 0.000000 0.000000 -2.749647 25 1 0 2.945805 -1.700631 1.478698 26 1 0 -0.000113 3.401457 1.478698 27 1 0 -2.945692 -1.700826 1.478698 28 1 0 -4.082248 -2.356326 -0.730663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4338985 0.4338985 0.3587603 Basis read from rwf: (5D, 7F) There are 493 symmetry adapted cartesian basis functions of A symmetry. There are 454 symmetry adapted basis functions of A symmetry. 454 basis functions, 728 primitive gaussians, 493 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1697.1861880232 Hartrees. NAtoms= 28 NActive= 28 NUniq= 12 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1697.1632879723 Hartrees. One-electron integrals computed using PRISM. NBasis= 454 RedAO= T EigKep= 1.51D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 Initial guess from the checkpoint file: "HAQLET.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000040 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (?A) (?A) (?A) (?A) (?A) (?A) (A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A) (A) (A) (E) (E) (A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A) (A) (?A) (?A) (?A) (?A) (?A) (?A) (E) (E) (?A) (?A) (?A) (E) (E) Virtual (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) ExpMin= 3.37D-02 ExpMax= 6.09D+04 ExpMxC= 9.15D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 6 forward-backward iterations SCF Done: E(RwB97XD) = -2019.94272215 A.U. after 20 cycles NFock= 20 Conv=0.65D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 0.000000000 0.000000000 0.000429466 2 5 0.000000000 -0.000000000 -0.000216531 3 7 0.000014800 -0.000198065 0.000833391 4 7 0.000003775 -0.000197006 -0.000060178 5 7 0.000164129 0.000111850 0.000833391 6 7 0.000168725 0.000101773 -0.000060178 7 7 -0.000178929 0.000086215 0.000833391 8 7 -0.000172500 0.000095233 -0.000060178 9 7 0.000000000 -0.000000000 0.001159307 10 6 -0.000014905 0.000052592 -0.001102771 11 6 -0.000005062 0.000265982 -0.000060125 12 1 -0.000000994 0.000010144 -0.000088022 13 6 -0.000002145 -0.000134316 -0.000061379 14 1 -0.000000582 0.000107823 -0.000035817 15 6 -0.000038094 -0.000039205 -0.001102771 16 6 -0.000227816 -0.000137375 -0.000060125 17 1 -0.000008288 -0.000005933 -0.000088022 18 6 0.000117394 0.000065301 -0.000061379 19 6 0.000052999 -0.000013388 -0.001102771 20 6 0.000232878 -0.000128607 -0.000060125 21 1 0.000009282 -0.000004211 -0.000088022 22 6 -0.000115249 0.000069016 -0.000061379 23 1 0.000093669 -0.000053407 -0.000035817 24 1 -0.000000000 -0.000000000 0.000029466 25 1 0.000073319 -0.000044163 0.000107664 26 1 0.000001587 0.000085578 0.000107664 27 1 -0.000074906 -0.000041415 0.000107664 28 1 -0.000093087 -0.000054416 -0.000035817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159307 RMS 0.000308035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001159307 RMS 0.000148894 Search for a local minimum. Step number 2 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.46D-04 DEPred=-1.30D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 5.0454D-01 8.3922D-02 Trust test= 1.12D+00 RLast= 2.80D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01238 0.01238 0.01239 0.01931 0.02076 Eigenvalues --- 0.02076 0.02083 0.02195 0.02195 0.02207 Eigenvalues --- 0.02221 0.02221 0.02239 0.02328 0.02328 Eigenvalues --- 0.02411 0.02420 0.02420 0.02864 0.02864 Eigenvalues --- 0.02882 0.05298 0.05298 0.08640 0.08640 Eigenvalues --- 0.09585 0.09585 0.10634 0.14260 0.15975 Eigenvalues --- 0.15975 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16011 Eigenvalues --- 0.20786 0.21481 0.21481 0.22302 0.22302 Eigenvalues --- 0.22309 0.23558 0.24324 0.24324 0.24418 Eigenvalues --- 0.26068 0.26068 0.26293 0.35273 0.35273 Eigenvalues --- 0.35324 0.35382 0.35382 0.36313 0.41067 Eigenvalues --- 0.41067 0.42374 0.44095 0.44095 0.45415 Eigenvalues --- 0.45975 0.45975 0.48041 0.48041 0.48184 Eigenvalues --- 0.49248 0.50850 0.50850 0.52619 0.54175 Eigenvalues --- 0.54175 0.54211 0.75453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.59384164D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24337 -0.24337 Iteration 1 RMS(Cart)= 0.00108089 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 ClnCor: largest displacement from symmetrization is 2.87D-09 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78527 0.00116 0.00272 -0.00055 0.00217 2.78744 R2 3.65783 0.00042 0.00228 0.00109 0.00337 3.66120 R3 3.65783 0.00042 0.00228 0.00109 0.00337 3.66120 R4 3.65783 0.00042 0.00228 0.00109 0.00337 3.66120 R5 2.94288 -0.00013 -0.00084 0.00006 -0.00079 2.94209 R6 2.94288 -0.00013 -0.00084 0.00006 -0.00079 2.94209 R7 2.94288 -0.00013 -0.00084 0.00006 -0.00079 2.94209 R8 2.29315 -0.00003 -0.00156 0.00114 -0.00042 2.29273 R9 2.56087 -0.00054 -0.00024 -0.00097 -0.00122 2.55966 R10 2.60831 0.00026 0.00013 0.00049 0.00062 2.60893 R11 2.54968 -0.00001 0.00012 -0.00015 -0.00002 2.54966 R12 2.62206 0.00004 0.00008 0.00005 0.00013 2.62219 R13 1.90318 0.00013 -0.00132 0.00142 0.00010 1.90328 R14 2.56087 -0.00054 -0.00024 -0.00097 -0.00122 2.55966 R15 2.60831 0.00026 0.00013 0.00049 0.00062 2.60893 R16 2.54968 -0.00001 0.00012 -0.00015 -0.00002 2.54966 R17 2.62206 0.00004 0.00008 0.00005 0.00013 2.62219 R18 1.90318 0.00013 -0.00132 0.00142 0.00010 1.90328 R19 2.56087 -0.00054 -0.00024 -0.00097 -0.00122 2.55966 R20 2.60831 0.00026 0.00013 0.00049 0.00062 2.60893 R21 2.54968 -0.00001 0.00012 -0.00015 -0.00002 2.54966 R22 2.62206 0.00004 0.00008 0.00005 0.00013 2.62219 R23 1.90318 0.00013 -0.00132 0.00142 0.00010 1.90328 R24 2.04848 0.00009 -0.00094 0.00106 0.00012 2.04860 R25 2.56615 -0.00015 -0.00018 -0.00015 -0.00033 2.56581 R26 2.04734 0.00011 -0.00079 0.00101 0.00022 2.04756 R27 2.04848 0.00009 -0.00094 0.00106 0.00012 2.04860 R28 2.56615 -0.00015 -0.00018 -0.00015 -0.00033 2.56581 R29 2.04734 0.00011 -0.00079 0.00101 0.00022 2.04756 R30 2.04848 0.00009 -0.00094 0.00106 0.00012 2.04860 R31 2.56615 -0.00015 -0.00018 -0.00015 -0.00033 2.56581 R32 2.04734 0.00011 -0.00079 0.00101 0.00022 2.04756 A1 2.13898 0.00020 0.00057 0.00082 0.00140 2.14038 A2 2.13898 0.00020 0.00057 0.00082 0.00140 2.14038 A3 2.13898 0.00020 0.00057 0.00082 0.00140 2.14038 A4 1.63651 -0.00027 -0.00078 -0.00112 -0.00190 1.63461 A5 1.63651 -0.00027 -0.00078 -0.00112 -0.00190 1.63461 A6 1.63651 -0.00027 -0.00078 -0.00112 -0.00190 1.63461 A7 1.86251 -0.00001 0.00009 -0.00026 -0.00017 1.86233 A8 1.86251 -0.00001 0.00009 -0.00026 -0.00017 1.86233 A9 1.95660 0.00001 -0.00008 0.00024 0.00016 1.95676 A10 1.86251 -0.00001 0.00009 -0.00026 -0.00017 1.86233 A11 1.95660 0.00001 -0.00008 0.00024 0.00016 1.95676 A12 1.95660 0.00001 -0.00008 0.00024 0.00016 1.95676 A13 2.09628 0.00008 0.00052 0.00009 0.00061 2.09690 A14 2.26727 -0.00017 -0.00038 -0.00057 -0.00094 2.26633 A15 1.91963 0.00009 -0.00014 0.00047 0.00033 1.91996 A16 1.93809 0.00004 -0.00041 0.00057 0.00016 1.93824 A17 2.14639 0.00001 0.00043 -0.00025 0.00017 2.14656 A18 2.19871 -0.00005 -0.00002 -0.00031 -0.00033 2.19838 A19 2.09628 0.00008 0.00052 0.00009 0.00061 2.09690 A20 2.26727 -0.00017 -0.00038 -0.00057 -0.00094 2.26633 A21 1.91963 0.00009 -0.00014 0.00047 0.00033 1.91996 A22 1.93809 0.00004 -0.00041 0.00057 0.00016 1.93824 A23 2.14639 0.00001 0.00043 -0.00025 0.00017 2.14656 A24 2.19871 -0.00005 -0.00002 -0.00031 -0.00033 2.19838 A25 2.09628 0.00008 0.00052 0.00009 0.00061 2.09690 A26 2.26727 -0.00017 -0.00038 -0.00057 -0.00094 2.26633 A27 1.91963 0.00009 -0.00014 0.00047 0.00033 1.91996 A28 1.93809 0.00004 -0.00041 0.00057 0.00016 1.93824 A29 2.14639 0.00001 0.00043 -0.00025 0.00017 2.14656 A30 2.19871 -0.00005 -0.00002 -0.00031 -0.00033 2.19838 A31 1.99930 0.00013 -0.00003 0.00097 0.00094 2.00024 A32 2.44160 -0.00014 -0.00031 -0.00055 -0.00085 2.44075 A33 1.84228 0.00001 0.00034 -0.00042 -0.00008 1.84220 A34 2.13160 0.00004 0.00002 0.00013 0.00015 2.13175 A35 1.87952 -0.00007 -0.00003 -0.00021 -0.00024 1.87928 A36 2.27207 0.00003 0.00001 0.00008 0.00009 2.27216 A37 1.84526 -0.00007 0.00025 -0.00041 -0.00016 1.84510 A38 2.14521 0.00006 -0.00007 0.00036 0.00029 2.14550 A39 2.29272 0.00001 -0.00018 0.00005 -0.00013 2.29259 A40 1.99930 0.00013 -0.00003 0.00097 0.00094 2.00024 A41 2.44160 -0.00014 -0.00031 -0.00055 -0.00085 2.44075 A42 1.84228 0.00001 0.00034 -0.00042 -0.00008 1.84220 A43 2.13160 0.00004 0.00002 0.00013 0.00015 2.13175 A44 1.87952 -0.00007 -0.00003 -0.00021 -0.00024 1.87928 A45 2.27207 0.00003 0.00001 0.00008 0.00009 2.27216 A46 1.84526 -0.00007 0.00025 -0.00041 -0.00016 1.84510 A47 2.14521 0.00006 -0.00007 0.00036 0.00029 2.14550 A48 2.29272 0.00001 -0.00018 0.00005 -0.00013 2.29259 A49 1.99930 0.00013 -0.00003 0.00097 0.00094 2.00024 A50 2.44160 -0.00014 -0.00031 -0.00055 -0.00085 2.44075 A51 1.84228 0.00001 0.00034 -0.00042 -0.00008 1.84220 A52 2.13160 0.00004 0.00002 0.00013 0.00015 2.13175 A53 1.87952 -0.00007 -0.00003 -0.00021 -0.00024 1.87928 A54 2.27207 0.00003 0.00001 0.00008 0.00009 2.27216 A55 1.84526 -0.00007 0.00025 -0.00041 -0.00016 1.84510 A56 2.14521 0.00006 -0.00007 0.00036 0.00029 2.14550 A57 2.29272 0.00001 -0.00018 0.00005 -0.00013 2.29259 D1 3.14150 -0.00000 -0.00002 -0.00002 -0.00005 3.14145 D2 -0.00007 0.00000 -0.00002 0.00008 0.00006 -0.00001 D3 -0.82066 0.00015 0.00042 0.00062 0.00104 -0.81962 D4 2.32095 0.00016 0.00043 0.00072 0.00115 2.32210 D5 0.82047 -0.00016 -0.00047 -0.00067 -0.00114 0.81934 D6 -2.32110 -0.00015 -0.00046 -0.00057 -0.00103 -2.32212 D7 3.14150 -0.00000 -0.00002 -0.00002 -0.00005 3.14145 D8 -0.00007 0.00000 -0.00002 0.00008 0.00006 -0.00001 D9 0.82047 -0.00016 -0.00047 -0.00067 -0.00114 0.81934 D10 -2.32110 -0.00015 -0.00046 -0.00057 -0.00103 -2.32212 D11 -0.82066 0.00015 0.00042 0.00062 0.00104 -0.81962 D12 2.32095 0.00016 0.00043 0.00072 0.00115 2.32210 D13 3.14150 -0.00000 -0.00002 -0.00002 -0.00005 3.14145 D14 -0.00007 0.00000 -0.00002 0.00008 0.00006 -0.00001 D15 -0.82066 0.00015 0.00042 0.00062 0.00104 -0.81962 D16 2.32095 0.00016 0.00043 0.00072 0.00115 2.32210 D17 0.82047 -0.00016 -0.00047 -0.00067 -0.00114 0.81934 D18 -2.32110 -0.00015 -0.00046 -0.00057 -0.00103 -2.32212 D19 0.99306 -0.00002 0.00006 -0.00029 -0.00023 0.99282 D20 -2.14859 -0.00001 0.00005 -0.00005 -0.00000 -2.14859 D21 -0.99328 0.00001 -0.00012 0.00024 0.00012 -0.99316 D22 2.14826 0.00002 -0.00013 0.00048 0.00035 2.14861 D23 3.14148 -0.00000 -0.00003 -0.00003 -0.00006 3.14142 D24 -0.00017 0.00000 -0.00004 0.00021 0.00017 0.00001 D25 -0.99328 0.00001 -0.00012 0.00024 0.00012 -0.99316 D26 2.14826 0.00002 -0.00013 0.00048 0.00035 2.14861 D27 0.99306 -0.00002 0.00006 -0.00029 -0.00023 0.99282 D28 -2.14859 -0.00001 0.00005 -0.00005 -0.00000 -2.14859 D29 3.14148 -0.00000 -0.00003 -0.00003 -0.00006 3.14142 D30 -0.00017 0.00000 -0.00004 0.00021 0.00017 0.00001 D31 0.99306 -0.00002 0.00006 -0.00029 -0.00023 0.99282 D32 -2.14859 -0.00001 0.00005 -0.00005 -0.00000 -2.14859 D33 -0.99328 0.00001 -0.00012 0.00024 0.00012 -0.99316 D34 2.14826 0.00002 -0.00013 0.00048 0.00035 2.14861 D35 3.14148 -0.00000 -0.00003 -0.00003 -0.00006 3.14142 D36 -0.00017 0.00000 -0.00004 0.00021 0.00017 0.00001 D37 0.00018 0.00000 0.00004 0.00004 0.00009 0.00027 D38 -3.14143 -0.00000 0.00004 -0.00002 0.00002 -3.14141 D39 -3.14137 -0.00000 0.00005 -0.00015 -0.00010 -3.14147 D40 0.00020 -0.00000 0.00005 -0.00022 -0.00017 0.00003 D41 -0.00006 -0.00000 -0.00001 -0.00009 -0.00010 -0.00016 D42 3.14150 -0.00000 -0.00002 -0.00005 -0.00007 3.14142 D43 3.14148 0.00000 -0.00003 0.00013 0.00011 3.14159 D44 -0.00014 0.00000 -0.00004 0.00017 0.00014 -0.00000 D45 3.14138 0.00000 -0.00005 0.00009 0.00004 3.14142 D46 -0.00019 0.00000 -0.00005 0.00019 0.00014 -0.00005 D47 -0.00006 -0.00000 -0.00001 0.00003 0.00001 -0.00005 D48 3.14156 0.00000 -0.00001 0.00012 0.00011 -3.14152 D49 0.00010 -0.00000 0.00003 -0.00008 -0.00006 0.00005 D50 -3.14147 -0.00000 0.00003 -0.00008 -0.00005 -3.14152 D51 3.14154 -0.00000 -0.00001 -0.00002 -0.00003 3.14151 D52 -0.00004 -0.00000 -0.00001 -0.00002 -0.00003 -0.00006 D53 0.00018 0.00000 0.00004 0.00004 0.00009 0.00027 D54 -3.14143 -0.00000 0.00004 -0.00002 0.00002 -3.14141 D55 -3.14137 -0.00000 0.00005 -0.00015 -0.00010 -3.14147 D56 0.00020 -0.00000 0.00005 -0.00022 -0.00017 0.00003 D57 -0.00006 -0.00000 -0.00001 -0.00009 -0.00010 -0.00016 D58 3.14150 -0.00000 -0.00002 -0.00005 -0.00007 3.14142 D59 3.14148 0.00000 -0.00003 0.00013 0.00011 3.14159 D60 -0.00014 0.00000 -0.00004 0.00017 0.00014 -0.00000 D61 3.14138 0.00000 -0.00005 0.00009 0.00004 3.14142 D62 -0.00019 0.00000 -0.00005 0.00019 0.00014 -0.00005 D63 -0.00006 -0.00000 -0.00001 0.00003 0.00001 -0.00005 D64 3.14156 0.00000 -0.00001 0.00012 0.00011 -3.14152 D65 0.00010 -0.00000 0.00003 -0.00008 -0.00006 0.00005 D66 -3.14147 -0.00000 0.00003 -0.00008 -0.00005 -3.14152 D67 3.14154 -0.00000 -0.00001 -0.00002 -0.00003 3.14151 D68 -0.00004 -0.00000 -0.00001 -0.00002 -0.00003 -0.00006 D69 0.00018 0.00000 0.00004 0.00004 0.00009 0.00027 D70 -3.14143 -0.00000 0.00004 -0.00002 0.00002 -3.14141 D71 -3.14137 -0.00000 0.00005 -0.00015 -0.00010 -3.14147 D72 0.00020 -0.00000 0.00005 -0.00022 -0.00017 0.00003 D73 -0.00006 -0.00000 -0.00001 -0.00009 -0.00010 -0.00016 D74 3.14150 -0.00000 -0.00002 -0.00005 -0.00007 3.14142 D75 3.14148 0.00000 -0.00003 0.00013 0.00011 3.14159 D76 -0.00014 0.00000 -0.00004 0.00017 0.00014 -0.00000 D77 3.14138 0.00000 -0.00005 0.00009 0.00004 3.14142 D78 -0.00019 0.00000 -0.00005 0.00019 0.00014 -0.00005 D79 -0.00006 -0.00000 -0.00001 0.00003 0.00001 -0.00005 D80 3.14156 0.00000 -0.00001 0.00012 0.00011 -3.14152 D81 0.00010 -0.00000 0.00003 -0.00008 -0.00006 0.00005 D82 -3.14147 -0.00000 0.00003 -0.00008 -0.00005 -3.14152 D83 3.14154 -0.00000 -0.00001 -0.00002 -0.00003 3.14151 D84 -0.00004 -0.00000 -0.00001 -0.00002 -0.00003 -0.00006 D85 0.00002 -0.00000 0.00001 -0.00006 -0.00005 -0.00003 D86 -3.14159 -0.00000 0.00000 -0.00005 -0.00005 3.14154 D87 3.14158 0.00000 -0.00000 -0.00001 -0.00001 3.14156 D88 -0.00004 -0.00000 -0.00001 -0.00001 -0.00002 -0.00005 D89 0.00002 -0.00000 0.00001 -0.00006 -0.00005 -0.00003 D90 -3.14159 -0.00000 0.00000 -0.00005 -0.00005 3.14154 D91 3.14158 0.00000 -0.00000 -0.00001 -0.00001 3.14156 D92 -0.00004 -0.00000 -0.00001 -0.00001 -0.00002 -0.00005 D93 0.00002 -0.00000 0.00001 -0.00006 -0.00005 -0.00003 D94 -3.14159 -0.00000 0.00000 -0.00005 -0.00005 3.14154 D95 3.14158 0.00000 -0.00000 -0.00001 -0.00001 3.14156 D96 -0.00004 -0.00000 -0.00001 -0.00001 -0.00002 -0.00005 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.008621 0.001800 NO RMS Displacement 0.001081 0.001200 YES Predicted change in Energy=-7.967193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.000000 0.000000 1.438566 2 5 0 -0.000000 0.000000 -1.533573 3 7 0 0.000090 1.442357 -0.947480 4 7 0 -0.000187 2.969169 0.570351 5 7 0 -1.249163 -0.721100 -0.947480 6 7 0 -2.571282 -1.484746 0.570351 7 7 0 1.249072 -0.721257 -0.947480 8 7 0 2.571469 -1.484422 0.570351 9 7 0 -0.000000 0.000000 2.913615 10 6 0 -0.000097 1.631555 0.393754 11 6 0 0.000159 2.660948 -1.596369 12 1 0 0.000307 2.738556 -2.677660 13 6 0 0.000007 3.632851 -0.648244 14 1 0 0.000039 4.713244 -0.730503 15 6 0 -1.412920 -0.815862 0.393754 16 6 0 -2.304529 -1.330336 -1.596369 17 1 0 -2.371812 -1.369011 -2.677660 18 6 0 -3.146144 -1.816419 -0.648244 19 6 0 1.413017 -0.815693 0.393754 20 6 0 2.304369 -1.330612 -1.596369 21 1 0 2.371505 -1.369544 -2.677660 22 6 0 3.146137 -1.816431 -0.648244 23 1 0 4.081770 -2.356656 -0.730503 24 1 0 -0.000000 0.000000 -2.746834 25 1 0 2.946574 -1.700899 1.479651 26 1 0 -0.000265 3.402258 1.479651 27 1 0 -2.946309 -1.701358 1.479651 28 1 0 -4.081809 -2.356588 -0.730503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 B 2.972139 0.000000 3 N 2.788119 1.556887 0.000000 4 N 3.093503 3.639019 2.152897 0.000000 5 N 2.788119 1.556887 2.498235 4.181128 0.000000 6 N 3.093503 3.639019 4.181351 5.142751 2.152897 7 N 2.788119 1.556887 2.498235 4.181351 2.498235 8 N 3.093503 3.639019 4.181128 5.142751 4.181351 9 N 1.475050 4.447189 4.121705 3.782440 4.121705 10 C 1.937422 2.525186 1.354513 1.349220 2.982291 11 C 4.036270 2.661689 1.380588 2.188533 3.663347 12 H 4.943986 2.967932 2.161864 3.256187 4.064962 13 C 4.189556 3.739173 2.210838 1.387604 4.539477 14 H 5.188403 4.781171 3.278076 2.175780 5.580294 15 C 1.937422 2.525186 2.982459 4.043941 1.354513 16 C 4.036270 2.661689 3.663352 5.337640 1.380588 17 H 4.943986 2.967932 4.064879 5.915572 2.161864 18 C 4.189556 3.739173 4.539599 5.855243 2.210838 19 C 1.937422 2.525186 2.982291 4.043948 2.982459 20 C 4.036270 2.661689 3.663347 5.337955 3.663352 21 H 4.943986 2.967932 4.064962 5.915989 4.064879 22 C 4.189556 3.739173 4.539477 5.855450 4.539599 23 H 5.188403 4.781171 5.580294 6.835130 5.580409 24 H 4.185400 1.213261 2.306094 4.451930 2.306094 25 H 3.402506 4.544764 4.944976 5.596406 4.945218 26 H 3.402506 4.544764 3.119644 1.007171 4.944976 27 H 3.402506 4.544764 4.945218 5.596453 3.119644 28 H 5.188403 4.781171 5.580409 6.834877 3.278076 6 7 8 9 10 6 N 0.000000 7 N 4.181128 0.000000 8 N 5.142751 2.152897 0.000000 9 N 3.782440 4.121705 3.782440 0.000000 10 C 4.043948 2.982459 4.043941 3.001945 0.000000 11 C 5.337955 3.663352 5.337640 5.236469 2.240590 12 H 5.915989 4.064879 5.915572 6.225918 3.264818 13 C 5.855450 4.539599 5.855243 5.087676 2.256312 14 H 6.835130 5.580409 6.834877 5.957707 3.280360 15 C 1.349220 2.982291 4.043948 3.001945 2.825937 16 C 2.188533 3.663347 5.337955 5.236469 4.247799 17 H 3.256187 4.064962 5.915989 6.225918 4.905305 18 C 1.387604 4.539477 5.855450 5.087676 4.782458 19 C 4.043941 1.354513 1.349220 3.001945 2.825937 20 C 5.337640 1.380588 2.188533 5.236469 4.248011 21 H 5.915572 2.161864 3.256187 6.225918 4.905577 22 C 5.855243 2.210838 1.387604 5.087676 4.782590 23 H 6.834877 3.278076 2.175780 5.957707 5.816479 24 H 4.451930 2.306094 4.451930 5.660450 3.539106 25 H 5.596453 3.119644 1.007171 3.692101 4.579006 26 H 5.596406 4.945218 5.596453 3.692101 2.077151 27 H 1.007171 4.944976 5.596406 3.692101 4.579044 28 H 2.175780 5.580294 6.835130 5.957707 5.816323 11 12 13 14 15 11 C 0.000000 12 H 1.084072 0.000000 13 C 1.357769 2.217723 0.000000 14 H 2.227475 2.773232 1.083521 0.000000 15 C 4.248011 4.905577 4.782590 5.816479 0.000000 16 C 4.608898 4.799723 5.553652 6.525766 2.240590 17 H 4.799585 4.743317 5.895989 6.812557 3.264818 18 C 5.553827 5.896311 6.292282 7.248569 2.256312 19 C 4.247799 4.905305 4.782458 5.816323 2.825937 20 C 4.608898 4.799585 5.553827 6.525938 4.247799 21 H 4.799723 4.743317 5.896311 6.812898 4.905305 22 C 5.553652 5.895989 6.292282 7.248542 4.782458 23 H 6.525766 6.812557 7.248569 8.163578 5.816323 24 H 2.899002 2.739429 4.195436 5.126428 3.539106 25 H 6.096636 6.758142 6.454385 7.396491 4.579044 26 H 3.164086 4.209957 2.140353 2.569721 4.579006 27 H 6.096991 6.758596 6.454649 7.396815 2.077151 28 H 6.525938 6.812898 7.248542 8.163578 3.280360 16 17 18 19 20 16 C 0.000000 17 H 1.084072 0.000000 18 C 1.357769 2.217723 0.000000 19 C 4.248011 4.905577 4.782590 0.000000 20 C 4.608898 4.799723 5.553652 2.240590 0.000000 21 H 4.799585 4.743317 5.895989 3.264818 1.084072 22 C 5.553827 5.896311 6.292282 2.256312 1.357769 23 H 6.525938 6.812898 7.248542 3.280360 2.227475 24 H 2.899002 2.739429 4.195436 3.539106 2.899002 25 H 6.096991 6.758596 6.454649 2.077151 3.164086 26 H 6.096636 6.758142 6.454385 4.579044 6.096991 27 H 3.164086 4.209957 2.140353 4.579006 6.096636 28 H 2.227475 2.773232 1.083521 5.816479 6.525766 21 22 23 24 25 21 H 0.000000 22 C 2.217723 0.000000 23 H 2.773232 1.083521 0.000000 24 H 2.739429 4.195436 5.126428 0.000000 25 H 4.209957 2.140353 2.569721 5.425729 0.000000 26 H 6.758596 6.454649 7.396815 5.425729 5.892883 27 H 6.758142 6.454385 7.396491 5.425729 5.892883 28 H 6.812557 7.248569 8.163578 5.126428 7.396815 26 27 28 26 H 0.000000 27 H 5.892883 0.000000 28 H 7.396491 2.569721 0.000000 Stoichiometry C9H10BFeN7 Framework group C3[C3(HBFeN),X(C9H9N6)] Deg. of freedom 26 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 1.436047 2 5 0 0.000000 0.000000 -1.536091 3 7 0 0.000181 1.442357 -0.949998 4 7 0 0.000000 2.969169 0.567832 5 7 0 -1.249208 -0.721021 -0.949998 6 7 0 -2.571375 -1.484584 0.567832 7 7 0 1.249027 -0.721335 -0.949998 8 7 0 2.571375 -1.484584 0.567832 9 7 0 0.000000 0.000000 2.911097 10 6 0 0.000005 1.631555 0.391236 11 6 0 0.000327 2.660948 -1.598887 12 1 0 0.000480 2.738556 -2.680178 13 6 0 0.000236 3.632851 -0.650762 14 1 0 0.000336 4.713244 -0.733021 15 6 0 -1.412971 -0.815773 0.391236 16 6 0 -2.304612 -1.330191 -1.598887 17 1 0 -2.371899 -1.368862 -2.680178 18 6 0 -3.146259 -1.816221 -0.650762 19 6 0 1.412966 -0.815782 0.391236 20 6 0 2.304285 -1.330757 -1.598887 21 1 0 2.371419 -1.369693 -2.680178 22 6 0 3.146023 -1.816629 -0.650762 23 1 0 4.081621 -2.356913 -0.733021 24 1 0 0.000000 0.000000 -2.749352 25 1 0 2.946467 -1.701085 1.477133 26 1 0 -0.000050 3.402258 1.477133 27 1 0 -2.946416 -1.701173 1.477133 28 1 0 -4.081957 -2.356331 -0.733021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4336313 0.4336313 0.3588234 Basis read from rwf: (5D, 7F) There are 493 symmetry adapted cartesian basis functions of A symmetry. There are 454 symmetry adapted basis functions of A symmetry. 454 basis functions, 728 primitive gaussians, 493 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1696.8390961286 Hartrees. NAtoms= 28 NActive= 28 NUniq= 12 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1696.8161948613 Hartrees. One-electron integrals computed using PRISM. NBasis= 454 RedAO= T EigKep= 1.51D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 Initial guess from the checkpoint file: "HAQLET.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000010 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) 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(RwB97XD) = -2019.94273175 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.000000000 -0.000000000 0.000999056 2 5 0.000000000 -0.000000000 -0.000090820 3 7 -0.000007612 0.000033161 0.000227778 4 7 -0.000004627 0.000031641 0.000031996 5 7 -0.000024912 -0.000023172 0.000227778 6 7 -0.000025089 -0.000019827 0.000031996 7 7 0.000032524 -0.000009988 0.000227778 8 7 0.000029716 -0.000011814 0.000031996 9 7 0.000000000 -0.000000000 -0.000360767 10 6 0.000007878 -0.000083882 -0.000472792 11 6 0.000004110 0.000019255 -0.000077889 12 1 0.000000412 -0.000018339 -0.000033773 13 6 -0.000001554 -0.000054507 0.000085560 14 1 -0.000000837 0.000026886 0.000000752 15 6 0.000068705 0.000048764 -0.000472792 16 6 -0.000018731 -0.000006068 -0.000077889 17 1 0.000015676 0.000009526 -0.000033773 18 6 0.000047982 0.000025908 0.000085560 19 6 -0.000076583 0.000035118 -0.000472792 20 6 0.000014620 -0.000013187 -0.000077889 21 1 -0.000016087 0.000008813 -0.000033773 22 6 -0.000046428 0.000028599 0.000085560 23 1 0.000023702 -0.000012718 0.000000752 24 1 -0.000000000 -0.000000000 -0.000062140 25 1 0.000038975 -0.000021047 0.000076593 26 1 -0.000001260 0.000044277 0.000076593 27 1 -0.000037715 -0.000023229 0.000076593 28 1 -0.000022865 -0.000014168 0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999056 RMS 0.000157278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360767 RMS 0.000053557 Search for a local minimum. Step number 3 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.60D-06 DEPred=-7.97D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 9.45D-03 DXNew= 5.0454D-01 2.8354D-02 Trust test= 1.21D+00 RLast= 9.45D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01238 0.01238 0.01240 0.01930 0.02076 Eigenvalues --- 0.02076 0.02084 0.02195 0.02195 0.02207 Eigenvalues --- 0.02221 0.02221 0.02239 0.02327 0.02327 Eigenvalues --- 0.02411 0.02420 0.02420 0.02864 0.02864 Eigenvalues --- 0.02882 0.05298 0.05298 0.08631 0.08631 Eigenvalues --- 0.09576 0.09576 0.09590 0.11024 0.15978 Eigenvalues --- 0.15978 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16044 Eigenvalues --- 0.20621 0.21485 0.21485 0.22302 0.22302 Eigenvalues --- 0.22361 0.23646 0.24325 0.24325 0.24744 Eigenvalues --- 0.26067 0.26067 0.26950 0.35273 0.35273 Eigenvalues --- 0.35331 0.35382 0.35382 0.36298 0.41067 Eigenvalues --- 0.41067 0.42338 0.44095 0.44095 0.45094 Eigenvalues --- 0.45975 0.45975 0.48041 0.48041 0.48177 Eigenvalues --- 0.49361 0.50849 0.50849 0.51810 0.54175 Eigenvalues --- 0.54175 0.54755 0.87754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.71851213D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38674 -0.36788 -0.01886 Iteration 1 RMS(Cart)= 0.00031212 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000041 ClnCor: largest displacement from symmetrization is 1.92D-10 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78744 -0.00036 0.00105 -0.00111 -0.00006 2.78738 R2 3.66120 0.00011 0.00148 -0.00014 0.00134 3.66254 R3 3.66120 0.00011 0.00148 -0.00014 0.00134 3.66254 R4 3.66120 0.00011 0.00148 -0.00014 0.00134 3.66254 R5 2.94209 0.00003 -0.00037 0.00032 -0.00005 2.94204 R6 2.94209 0.00003 -0.00037 0.00032 -0.00005 2.94204 R7 2.94209 0.00003 -0.00037 0.00032 -0.00005 2.94204 R8 2.29273 0.00006 -0.00028 0.00042 0.00013 2.29287 R9 2.55966 -0.00014 -0.00049 0.00000 -0.00049 2.55917 R10 2.60893 0.00003 0.00025 -0.00008 0.00017 2.60910 R11 2.54966 0.00004 -0.00000 0.00010 0.00010 2.54976 R12 2.62219 -0.00003 0.00006 -0.00011 -0.00006 2.62214 R13 1.90328 0.00009 -0.00006 0.00019 0.00013 1.90341 R14 2.55966 -0.00014 -0.00049 0.00000 -0.00049 2.55917 R15 2.60893 0.00003 0.00025 -0.00008 0.00017 2.60910 R16 2.54966 0.00004 -0.00000 0.00010 0.00010 2.54976 R17 2.62219 -0.00003 0.00006 -0.00011 -0.00006 2.62214 R18 1.90328 0.00009 -0.00006 0.00019 0.00013 1.90341 R19 2.55966 -0.00014 -0.00049 0.00000 -0.00049 2.55917 R20 2.60893 0.00003 0.00025 -0.00008 0.00017 2.60910 R21 2.54966 0.00004 -0.00000 0.00010 0.00010 2.54976 R22 2.62219 -0.00003 0.00006 -0.00011 -0.00006 2.62214 R23 1.90328 0.00009 -0.00006 0.00019 0.00013 1.90341 R24 2.04860 0.00003 -0.00003 0.00007 0.00005 2.04865 R25 2.56581 0.00007 -0.00014 0.00024 0.00010 2.56591 R26 2.04756 0.00003 0.00002 0.00003 0.00005 2.04761 R27 2.04860 0.00003 -0.00003 0.00007 0.00005 2.04865 R28 2.56581 0.00007 -0.00014 0.00024 0.00010 2.56591 R29 2.04756 0.00003 0.00002 0.00003 0.00005 2.04761 R30 2.04860 0.00003 -0.00003 0.00007 0.00005 2.04865 R31 2.56581 0.00007 -0.00014 0.00024 0.00010 2.56591 R32 2.04756 0.00003 0.00002 0.00003 0.00005 2.04761 A1 2.14038 0.00008 0.00058 0.00016 0.00074 2.14112 A2 2.14038 0.00008 0.00058 0.00016 0.00074 2.14112 A3 2.14038 0.00008 0.00058 0.00016 0.00074 2.14112 A4 1.63461 -0.00011 -0.00080 -0.00022 -0.00102 1.63359 A5 1.63461 -0.00011 -0.00080 -0.00022 -0.00102 1.63359 A6 1.63461 -0.00011 -0.00080 -0.00022 -0.00102 1.63359 A7 1.86233 -0.00002 -0.00006 -0.00018 -0.00024 1.86210 A8 1.86233 -0.00002 -0.00006 -0.00018 -0.00024 1.86210 A9 1.95676 0.00002 0.00005 0.00016 0.00022 1.95698 A10 1.86233 -0.00002 -0.00006 -0.00018 -0.00024 1.86210 A11 1.95676 0.00002 0.00005 0.00016 0.00022 1.95698 A12 1.95676 0.00002 0.00005 0.00016 0.00022 1.95698 A13 2.09690 -0.00000 0.00028 -0.00005 0.00022 2.09712 A14 2.26633 -0.00001 -0.00039 0.00012 -0.00027 2.26606 A15 1.91996 0.00001 0.00012 -0.00007 0.00005 1.92001 A16 1.93824 -0.00005 0.00003 -0.00026 -0.00023 1.93801 A17 2.14656 0.00003 0.00010 0.00011 0.00021 2.14677 A18 2.19838 0.00002 -0.00013 0.00015 0.00002 2.19840 A19 2.09690 -0.00000 0.00028 -0.00005 0.00022 2.09712 A20 2.26633 -0.00001 -0.00039 0.00012 -0.00027 2.26606 A21 1.91996 0.00001 0.00012 -0.00007 0.00005 1.92001 A22 1.93824 -0.00005 0.00003 -0.00026 -0.00023 1.93801 A23 2.14656 0.00003 0.00010 0.00011 0.00021 2.14677 A24 2.19838 0.00002 -0.00013 0.00015 0.00002 2.19840 A25 2.09690 -0.00000 0.00028 -0.00005 0.00022 2.09712 A26 2.26633 -0.00001 -0.00039 0.00012 -0.00027 2.26606 A27 1.91996 0.00001 0.00012 -0.00007 0.00005 1.92001 A28 1.93824 -0.00005 0.00003 -0.00026 -0.00023 1.93801 A29 2.14656 0.00003 0.00010 0.00011 0.00021 2.14677 A30 2.19838 0.00002 -0.00013 0.00015 0.00002 2.19840 A31 2.00024 0.00010 0.00036 0.00038 0.00074 2.00098 A32 2.44075 -0.00016 -0.00035 -0.00061 -0.00096 2.43978 A33 1.84220 0.00006 -0.00001 0.00023 0.00022 1.84242 A34 2.13175 -0.00000 0.00006 -0.00012 -0.00006 2.13169 A35 1.87928 -0.00004 -0.00010 -0.00009 -0.00019 1.87909 A36 2.27216 0.00004 0.00004 0.00021 0.00025 2.27241 A37 1.84510 0.00002 -0.00004 0.00019 0.00015 1.84525 A38 2.14550 -0.00001 0.00011 -0.00017 -0.00007 2.14543 A39 2.29259 -0.00001 -0.00007 -0.00002 -0.00008 2.29250 A40 2.00024 0.00010 0.00036 0.00038 0.00074 2.00098 A41 2.44075 -0.00016 -0.00035 -0.00061 -0.00096 2.43978 A42 1.84220 0.00006 -0.00001 0.00023 0.00022 1.84242 A43 2.13175 -0.00000 0.00006 -0.00012 -0.00006 2.13169 A44 1.87928 -0.00004 -0.00010 -0.00009 -0.00019 1.87909 A45 2.27216 0.00004 0.00004 0.00021 0.00025 2.27241 A46 1.84510 0.00002 -0.00004 0.00019 0.00015 1.84525 A47 2.14550 -0.00001 0.00011 -0.00017 -0.00007 2.14543 A48 2.29259 -0.00001 -0.00007 -0.00002 -0.00008 2.29250 A49 2.00024 0.00010 0.00036 0.00038 0.00074 2.00098 A50 2.44075 -0.00016 -0.00035 -0.00061 -0.00096 2.43978 A51 1.84220 0.00006 -0.00001 0.00023 0.00022 1.84242 A52 2.13175 -0.00000 0.00006 -0.00012 -0.00006 2.13169 A53 1.87928 -0.00004 -0.00010 -0.00009 -0.00019 1.87909 A54 2.27216 0.00004 0.00004 0.00021 0.00025 2.27241 A55 1.84510 0.00002 -0.00004 0.00019 0.00015 1.84525 A56 2.14550 -0.00001 0.00011 -0.00017 -0.00007 2.14543 A57 2.29259 -0.00001 -0.00007 -0.00002 -0.00008 2.29250 D1 3.14145 -0.00000 -0.00002 0.00001 -0.00001 3.14144 D2 -0.00001 -0.00000 0.00002 -0.00006 -0.00004 -0.00005 D3 -0.81962 0.00006 0.00044 0.00013 0.00057 -0.81906 D4 2.32210 0.00006 0.00048 0.00006 0.00054 2.32264 D5 0.81934 -0.00006 -0.00048 -0.00012 -0.00059 0.81874 D6 -2.32212 -0.00006 -0.00043 -0.00019 -0.00062 -2.32275 D7 3.14145 -0.00000 -0.00002 0.00001 -0.00001 3.14144 D8 -0.00001 -0.00000 0.00002 -0.00006 -0.00004 -0.00005 D9 0.81934 -0.00006 -0.00048 -0.00012 -0.00059 0.81874 D10 -2.32212 -0.00006 -0.00043 -0.00019 -0.00062 -2.32275 D11 -0.81962 0.00006 0.00044 0.00013 0.00057 -0.81906 D12 2.32210 0.00006 0.00048 0.00006 0.00054 2.32264 D13 3.14145 -0.00000 -0.00002 0.00001 -0.00001 3.14144 D14 -0.00001 -0.00000 0.00002 -0.00006 -0.00004 -0.00005 D15 -0.81962 0.00006 0.00044 0.00013 0.00057 -0.81906 D16 2.32210 0.00006 0.00048 0.00006 0.00054 2.32264 D17 0.81934 -0.00006 -0.00048 -0.00012 -0.00059 0.81874 D18 -2.32212 -0.00006 -0.00043 -0.00019 -0.00062 -2.32275 D19 0.99282 -0.00002 -0.00009 -0.00017 -0.00026 0.99256 D20 -2.14859 -0.00002 0.00000 -0.00037 -0.00036 -2.14896 D21 -0.99316 0.00002 0.00004 0.00019 0.00023 -0.99293 D22 2.14861 0.00002 0.00013 -0.00000 0.00012 2.14873 D23 3.14142 -0.00000 -0.00002 0.00001 -0.00002 3.14141 D24 0.00001 -0.00000 0.00006 -0.00018 -0.00012 -0.00011 D25 -0.99316 0.00002 0.00004 0.00019 0.00023 -0.99293 D26 2.14861 0.00002 0.00013 -0.00000 0.00012 2.14873 D27 0.99282 -0.00002 -0.00009 -0.00017 -0.00026 0.99256 D28 -2.14859 -0.00002 0.00000 -0.00037 -0.00036 -2.14896 D29 3.14142 -0.00000 -0.00002 0.00001 -0.00002 3.14141 D30 0.00001 -0.00000 0.00006 -0.00018 -0.00012 -0.00011 D31 0.99282 -0.00002 -0.00009 -0.00017 -0.00026 0.99256 D32 -2.14859 -0.00002 0.00000 -0.00037 -0.00036 -2.14896 D33 -0.99316 0.00002 0.00004 0.00019 0.00023 -0.99293 D34 2.14861 0.00002 0.00013 -0.00000 0.00012 2.14873 D35 3.14142 -0.00000 -0.00002 0.00001 -0.00002 3.14141 D36 0.00001 -0.00000 0.00006 -0.00018 -0.00012 -0.00011 D37 0.00027 0.00000 0.00004 -0.00001 0.00002 0.00029 D38 -3.14141 0.00000 0.00001 0.00003 0.00004 -3.14137 D39 -3.14147 0.00000 -0.00003 0.00014 0.00011 -3.14136 D40 0.00003 0.00000 -0.00006 0.00019 0.00013 0.00016 D41 -0.00016 -0.00000 -0.00004 0.00005 0.00001 -0.00015 D42 3.14142 -0.00000 -0.00003 0.00000 -0.00003 3.14140 D43 3.14159 -0.00000 0.00004 -0.00013 -0.00009 3.14151 D44 -0.00000 -0.00000 0.00005 -0.00018 -0.00013 -0.00013 D45 3.14142 -0.00000 0.00001 -0.00007 -0.00006 3.14136 D46 -0.00005 -0.00000 0.00005 -0.00014 -0.00009 -0.00014 D47 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D48 -3.14152 -0.00000 0.00004 -0.00009 -0.00004 -3.14156 D49 0.00005 0.00000 -0.00002 0.00003 0.00001 0.00006 D50 -3.14152 0.00000 -0.00002 0.00006 0.00004 -3.14148 D51 3.14151 -0.00000 -0.00001 -0.00002 -0.00003 3.14148 D52 -0.00006 0.00000 -0.00001 0.00001 -0.00000 -0.00006 D53 0.00027 0.00000 0.00004 -0.00001 0.00002 0.00029 D54 -3.14141 0.00000 0.00001 0.00003 0.00004 -3.14137 D55 -3.14147 0.00000 -0.00003 0.00014 0.00011 -3.14136 D56 0.00003 0.00000 -0.00006 0.00019 0.00013 0.00016 D57 -0.00016 -0.00000 -0.00004 0.00005 0.00001 -0.00015 D58 3.14142 -0.00000 -0.00003 0.00000 -0.00003 3.14140 D59 3.14159 -0.00000 0.00004 -0.00013 -0.00009 3.14151 D60 -0.00000 -0.00000 0.00005 -0.00018 -0.00013 -0.00013 D61 3.14142 -0.00000 0.00001 -0.00007 -0.00006 3.14136 D62 -0.00005 -0.00000 0.00005 -0.00014 -0.00009 -0.00014 D63 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D64 -3.14152 -0.00000 0.00004 -0.00009 -0.00004 -3.14156 D65 0.00005 0.00000 -0.00002 0.00003 0.00001 0.00006 D66 -3.14152 0.00000 -0.00002 0.00006 0.00004 -3.14148 D67 3.14151 -0.00000 -0.00001 -0.00002 -0.00003 3.14148 D68 -0.00006 0.00000 -0.00001 0.00001 -0.00000 -0.00006 D69 0.00027 0.00000 0.00004 -0.00001 0.00002 0.00029 D70 -3.14141 0.00000 0.00001 0.00003 0.00004 -3.14137 D71 -3.14147 0.00000 -0.00003 0.00014 0.00011 -3.14136 D72 0.00003 0.00000 -0.00006 0.00019 0.00013 0.00016 D73 -0.00016 -0.00000 -0.00004 0.00005 0.00001 -0.00015 D74 3.14142 -0.00000 -0.00003 0.00000 -0.00003 3.14140 D75 3.14159 -0.00000 0.00004 -0.00013 -0.00009 3.14151 D76 -0.00000 -0.00000 0.00005 -0.00018 -0.00013 -0.00013 D77 3.14142 -0.00000 0.00001 -0.00007 -0.00006 3.14136 D78 -0.00005 -0.00000 0.00005 -0.00014 -0.00009 -0.00014 D79 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D80 -3.14152 -0.00000 0.00004 -0.00009 -0.00004 -3.14156 D81 0.00005 0.00000 -0.00002 0.00003 0.00001 0.00006 D82 -3.14152 0.00000 -0.00002 0.00006 0.00004 -3.14148 D83 3.14151 -0.00000 -0.00001 -0.00002 -0.00003 3.14148 D84 -0.00006 0.00000 -0.00001 0.00001 -0.00000 -0.00006 D85 -0.00003 0.00000 -0.00002 0.00009 0.00007 0.00004 D86 3.14154 0.00000 -0.00002 0.00005 0.00003 3.14157 D87 3.14156 0.00000 -0.00001 0.00003 0.00002 3.14159 D88 -0.00005 -0.00000 -0.00001 -0.00000 -0.00001 -0.00007 D89 -0.00003 0.00000 -0.00002 0.00009 0.00007 0.00004 D90 3.14154 0.00000 -0.00002 0.00005 0.00003 3.14157 D91 3.14156 0.00000 -0.00001 0.00003 0.00002 3.14159 D92 -0.00005 -0.00000 -0.00001 -0.00000 -0.00001 -0.00007 D93 -0.00003 0.00000 -0.00002 0.00009 0.00007 0.00004 D94 3.14154 0.00000 -0.00002 0.00005 0.00003 3.14157 D95 3.14156 0.00000 -0.00001 0.00003 0.00002 3.14159 D96 -0.00005 -0.00000 -0.00001 -0.00000 -0.00001 -0.00007 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002441 0.001800 NO RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-1.356801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.000000 0.000000 1.439857 2 5 0 -0.000000 0.000000 -1.533926 3 7 0 0.000078 1.442204 -0.947531 4 7 0 -0.000282 2.969001 0.570342 5 7 0 -1.249024 -0.721034 -0.947531 6 7 0 -2.571089 -1.484745 0.570342 7 7 0 1.248946 -0.721169 -0.947531 8 7 0 2.571371 -1.484256 0.570342 9 7 0 -0.000000 0.000000 2.914876 10 6 0 -0.000129 1.631374 0.393448 11 6 0 0.000264 2.660840 -1.596528 12 1 0 0.000525 2.738328 -2.677852 13 6 0 0.000004 3.632651 -0.648236 14 1 0 0.000046 4.713075 -0.730442 15 6 0 -1.412747 -0.815799 0.393448 16 6 0 -2.304487 -1.330191 -1.596528 17 1 0 -2.371724 -1.368709 -2.677852 18 6 0 -3.145970 -1.816322 -0.648236 19 6 0 1.412876 -0.815575 0.393448 20 6 0 2.304223 -1.330648 -1.596528 21 1 0 2.371199 -1.369619 -2.677852 22 6 0 3.145966 -1.816329 -0.648236 23 1 0 4.081620 -2.356577 -0.730442 24 1 0 -0.000000 0.000000 -2.747258 25 1 0 2.946531 -1.700690 1.479706 26 1 0 -0.000424 3.402116 1.479706 27 1 0 -2.946107 -1.701425 1.479706 28 1 0 -4.081666 -2.356497 -0.730442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 B 2.973783 0.000000 3 N 2.789189 1.556859 0.000000 4 N 3.093707 3.639081 2.152916 0.000000 5 N 2.789189 1.556859 2.497970 4.180868 0.000000 6 N 3.093707 3.639081 4.181132 5.142460 2.152916 7 N 2.789189 1.556859 2.497970 4.181132 2.497970 8 N 3.093707 3.639081 4.180868 5.142460 4.181132 9 N 1.475019 4.448802 4.122880 3.783095 4.122880 10 C 1.938132 2.525104 1.354256 1.349272 2.981910 11 C 4.037289 2.661576 1.380678 2.188673 3.663194 12 H 4.945095 2.967660 2.161932 3.256374 4.064797 13 C 4.190022 3.739063 2.210799 1.387575 4.539187 14 H 5.188764 4.781073 3.278067 2.175738 5.580040 15 C 1.938132 2.525104 2.982092 4.043644 1.354256 16 C 4.037289 2.661576 3.663112 5.337390 1.380678 17 H 4.945095 2.967660 4.064565 5.915254 2.161932 18 C 4.190022 3.739063 4.539293 5.854878 2.210799 19 C 1.938132 2.525104 2.981910 4.043677 2.982092 20 C 4.037289 2.661576 3.663194 5.337889 3.663112 21 H 4.945095 2.967660 4.064797 5.915937 4.064565 22 C 4.190022 3.739063 4.539187 5.855185 4.539293 23 H 5.188764 4.781073 5.580040 6.834892 5.580133 24 H 4.187115 1.213332 2.306289 4.452127 2.306289 25 H 3.402349 4.544928 4.944780 5.596130 4.945087 26 H 3.402349 4.544928 3.119733 1.007240 4.944780 27 H 3.402349 4.544928 4.945087 5.596222 3.119733 28 H 5.188764 4.781073 5.580133 6.834520 3.278067 6 7 8 9 10 6 N 0.000000 7 N 4.180868 0.000000 8 N 5.142460 2.152916 0.000000 9 N 3.783095 4.122880 3.783095 0.000000 10 C 4.043677 2.982092 4.043644 3.003162 0.000000 11 C 5.337889 3.663112 5.337390 5.237637 2.240492 12 H 5.915937 4.064565 5.915254 6.227122 3.264694 13 C 5.855185 4.539293 5.854878 5.088411 2.256150 14 H 6.834892 5.580133 6.834520 5.958307 3.280245 15 C 1.349272 2.981910 4.043677 3.003162 2.825623 16 C 2.188673 3.663194 5.337889 5.237637 4.247463 17 H 3.256374 4.064797 5.915937 6.227122 4.904880 18 C 1.387575 4.539187 5.855185 5.088411 4.782053 19 C 4.043644 1.354256 1.349272 3.003162 2.825623 20 C 5.337390 1.380678 2.188673 5.237637 4.247778 21 H 5.915254 2.161932 3.256374 6.227122 4.905307 22 C 5.854878 2.210799 1.387575 5.088411 4.782225 23 H 6.834520 3.278067 2.175738 5.958307 5.816146 24 H 4.452127 2.306289 4.452127 5.662134 3.539126 25 H 5.596222 3.119733 1.007240 3.692439 4.578801 26 H 5.596130 4.945087 5.596222 3.692439 2.077374 27 H 1.007240 4.944780 5.596130 3.692439 4.578897 28 H 2.175738 5.580040 6.834892 5.958307 5.815943 11 12 13 14 15 11 C 0.000000 12 H 1.084097 0.000000 13 C 1.357819 2.217916 0.000000 14 H 2.227504 2.773451 1.083547 0.000000 15 C 4.247778 4.905307 4.782225 5.816146 0.000000 16 C 4.608710 4.799499 5.553353 6.525492 2.240492 17 H 4.799256 4.742924 5.895594 6.812180 3.264694 18 C 5.553649 5.896152 6.291935 7.248255 2.256150 19 C 4.247463 4.904880 4.782053 5.815943 2.825623 20 C 4.608710 4.799256 5.553649 6.525789 4.247463 21 H 4.799499 4.742924 5.896152 6.812777 4.904880 22 C 5.553353 5.895594 6.291935 7.248219 4.782053 23 H 6.525492 6.812180 7.248255 8.163285 5.815943 24 H 2.899008 2.739208 4.195479 5.126463 3.539126 25 H 6.096446 6.757893 6.454044 7.396142 4.578897 26 H 3.164286 4.210214 2.140394 2.569702 4.578801 27 H 6.097022 6.758649 6.454461 7.396647 2.077374 28 H 6.525789 6.812777 7.248219 8.163285 3.280245 16 17 18 19 20 16 C 0.000000 17 H 1.084097 0.000000 18 C 1.357819 2.217916 0.000000 19 C 4.247778 4.905307 4.782225 0.000000 20 C 4.608710 4.799499 5.553353 2.240492 0.000000 21 H 4.799256 4.742924 5.895594 3.264694 1.084097 22 C 5.553649 5.896152 6.291935 2.256150 1.357819 23 H 6.525789 6.812777 7.248219 3.280245 2.227504 24 H 2.899008 2.739208 4.195479 3.539126 2.899008 25 H 6.097022 6.758649 6.454461 2.077374 3.164286 26 H 6.096446 6.757893 6.454044 4.578897 6.097022 27 H 3.164286 4.210214 2.140394 4.578801 6.096446 28 H 2.227504 2.773451 1.083547 5.816146 6.525492 21 22 23 24 25 21 H 0.000000 22 C 2.217916 0.000000 23 H 2.773451 1.083547 0.000000 24 H 2.739208 4.195479 5.126463 0.000000 25 H 4.210214 2.140394 2.569702 5.426013 0.000000 26 H 6.758649 6.454461 7.396647 5.426013 5.892637 27 H 6.757893 6.454044 7.396142 5.426013 5.892637 28 H 6.812180 7.248255 8.163285 5.126463 7.396647 26 27 28 26 H 0.000000 27 H 5.892637 0.000000 28 H 7.396142 2.569702 0.000000 Stoichiometry C9H10BFeN7 Framework group C3[C3(HBFeN),X(C9H9N6)] Deg. of freedom 26 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 1.437127 2 5 0 0.000000 0.000000 -1.536656 3 7 0 0.000215 1.442204 -0.950261 4 7 0 0.000000 2.969001 0.567612 5 7 0 -1.249093 -0.720916 -0.950261 6 7 0 -2.571230 -1.484500 0.567612 7 7 0 1.248878 -0.721288 -0.950261 8 7 0 2.571230 -1.484500 0.567612 9 7 0 0.000000 0.000000 2.912146 10 6 0 0.000026 1.631374 0.390718 11 6 0 0.000517 2.660840 -1.599258 12 1 0 0.000786 2.738328 -2.680582 13 6 0 0.000349 3.632650 -0.650966 14 1 0 0.000494 4.713075 -0.733172 15 6 0 -1.412825 -0.815665 0.390718 16 6 0 -2.304613 -1.329972 -1.599258 17 1 0 -2.371854 -1.368484 -2.680582 18 6 0 -3.146142 -1.816023 -0.650966 19 6 0 1.412799 -0.815710 0.390718 20 6 0 2.304096 -1.330868 -1.599258 21 1 0 2.371069 -1.369844 -2.680582 22 6 0 3.145793 -1.816628 -0.650966 23 1 0 4.081395 -2.356965 -0.733172 24 1 0 0.000000 0.000000 -2.749988 25 1 0 2.946369 -1.700971 1.476976 26 1 0 -0.000101 3.402116 1.476976 27 1 0 -2.946268 -1.701145 1.476976 28 1 0 -4.081890 -2.356109 -0.733172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4335375 0.4335375 0.3588658 Basis read from rwf: (5D, 7F) There are 493 symmetry adapted cartesian basis functions of A symmetry. There are 454 symmetry adapted basis functions of A symmetry. 454 basis functions, 728 primitive gaussians, 493 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1696.7189716423 Hartrees. NAtoms= 28 NActive= 28 NUniq= 12 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1696.6960690984 Hartrees. One-electron integrals computed using PRISM. NBasis= 454 RedAO= T EigKep= 1.51D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 Initial guess from the checkpoint file: "HAQLET.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000015 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) 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(RwB97XD) = -2019.94273342 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 26 -0.000000000 0.000000000 0.000554301 2 5 -0.000000000 -0.000000000 0.000021017 3 7 0.000007252 0.000100909 0.000027456 4 7 -0.000000003 0.000020212 -0.000025662 5 7 -0.000091015 -0.000044174 0.000027456 6 7 -0.000017503 -0.000010108 -0.000025662 7 7 0.000083764 -0.000056735 0.000027456 8 7 0.000017506 -0.000010104 -0.000025662 9 7 0.000000000 -0.000000000 -0.000365398 10 6 -0.000005675 -0.000156452 -0.000109031 11 6 -0.000006671 0.000013813 0.000008131 12 1 -0.000001240 -0.000005995 -0.000010576 13 6 0.000002799 -0.000003864 0.000029265 14 1 -0.000000609 0.000012255 -0.000002175 15 6 0.000138329 0.000073312 -0.000109031 16 6 -0.000008627 -0.000012684 0.000008131 17 1 0.000005812 0.000001924 -0.000010576 18 6 0.000001946 0.000004356 0.000029265 19 6 -0.000132654 0.000083141 -0.000109031 20 6 0.000015298 -0.000001129 0.000008131 21 1 -0.000004572 0.000004072 -0.000010576 22 6 -0.000004746 -0.000000493 0.000029265 23 1 0.000010918 -0.000005600 -0.000002175 24 1 0.000000000 -0.000000000 -0.000019630 25 1 0.000001592 -0.000000608 0.000019163 26 1 -0.000000270 0.000001682 0.000019163 27 1 -0.000001322 -0.000001075 0.000019163 28 1 -0.000010309 -0.000006655 -0.000002175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554301 RMS 0.000083987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365398 RMS 0.000034329 Search for a local minimum. Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.67D-06 DEPred=-1.36D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-03 DXNew= 5.0454D-01 1.4140D-02 Trust test= 1.23D+00 RLast= 4.71D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01238 0.01238 0.01244 0.01932 0.02076 Eigenvalues --- 0.02076 0.02084 0.02194 0.02194 0.02207 Eigenvalues --- 0.02221 0.02221 0.02239 0.02326 0.02326 Eigenvalues --- 0.02411 0.02420 0.02420 0.02864 0.02864 Eigenvalues --- 0.02884 0.05297 0.05297 0.07414 0.08626 Eigenvalues --- 0.08626 0.09571 0.09571 0.10894 0.15980 Eigenvalues --- 0.15980 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16017 0.16044 Eigenvalues --- 0.20617 0.21488 0.21488 0.22302 0.22302 Eigenvalues --- 0.23222 0.23546 0.24325 0.24325 0.25081 Eigenvalues --- 0.26067 0.26067 0.27191 0.35273 0.35273 Eigenvalues --- 0.35327 0.35382 0.35382 0.36294 0.41067 Eigenvalues --- 0.41067 0.42394 0.44095 0.44095 0.45224 Eigenvalues --- 0.45975 0.45975 0.47754 0.48041 0.48041 Eigenvalues --- 0.49246 0.50849 0.50849 0.51608 0.54175 Eigenvalues --- 0.54175 0.55116 0.82637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.88940570D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27579 -0.10514 -0.20798 0.03732 Iteration 1 RMS(Cart)= 0.00023855 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 4.67D-10 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78738 -0.00037 -0.00006 -0.00037 -0.00043 2.78695 R2 3.66254 -0.00002 0.00060 -0.00029 0.00031 3.66285 R3 3.66254 -0.00002 0.00060 -0.00029 0.00031 3.66285 R4 3.66254 -0.00002 0.00060 -0.00029 0.00031 3.66285 R5 2.94204 0.00005 -0.00002 0.00015 0.00013 2.94216 R6 2.94204 0.00005 -0.00002 0.00015 0.00013 2.94216 R7 2.94204 0.00005 -0.00002 0.00015 0.00013 2.94216 R8 2.29287 0.00002 0.00020 -0.00011 0.00009 2.29296 R9 2.55917 -0.00004 -0.00030 0.00007 -0.00023 2.55894 R10 2.60910 0.00001 0.00013 -0.00005 0.00009 2.60919 R11 2.54976 0.00003 0.00000 0.00007 0.00007 2.54983 R12 2.62214 -0.00002 -0.00001 -0.00005 -0.00005 2.62208 R13 1.90341 0.00002 0.00026 -0.00020 0.00006 1.90347 R14 2.55917 -0.00004 -0.00030 0.00007 -0.00023 2.55894 R15 2.60910 0.00001 0.00013 -0.00005 0.00009 2.60919 R16 2.54976 0.00003 0.00000 0.00007 0.00007 2.54983 R17 2.62214 -0.00002 -0.00001 -0.00005 -0.00005 2.62208 R18 1.90341 0.00002 0.00026 -0.00020 0.00006 1.90347 R19 2.55917 -0.00004 -0.00030 0.00007 -0.00023 2.55894 R20 2.60910 0.00001 0.00013 -0.00005 0.00009 2.60919 R21 2.54976 0.00003 0.00000 0.00007 0.00007 2.54983 R22 2.62214 -0.00002 -0.00001 -0.00005 -0.00005 2.62208 R23 1.90341 0.00002 0.00026 -0.00020 0.00006 1.90347 R24 2.04865 0.00001 0.00018 -0.00014 0.00003 2.04868 R25 2.56591 0.00001 -0.00000 0.00003 0.00002 2.56593 R26 2.04761 0.00001 0.00017 -0.00012 0.00005 2.04765 R27 2.04865 0.00001 0.00018 -0.00014 0.00003 2.04868 R28 2.56591 0.00001 -0.00000 0.00003 0.00002 2.56593 R29 2.04761 0.00001 0.00017 -0.00012 0.00005 2.04765 R30 2.04865 0.00001 0.00018 -0.00014 0.00003 2.04868 R31 2.56591 0.00001 -0.00000 0.00003 0.00002 2.56593 R32 2.04761 0.00001 0.00017 -0.00012 0.00005 2.04765 A1 2.14112 0.00003 0.00036 0.00006 0.00042 2.14154 A2 2.14112 0.00003 0.00036 0.00006 0.00042 2.14154 A3 2.14112 0.00003 0.00036 0.00006 0.00042 2.14154 A4 1.63359 -0.00005 -0.00049 -0.00008 -0.00057 1.63302 A5 1.63359 -0.00005 -0.00049 -0.00008 -0.00057 1.63302 A6 1.63359 -0.00005 -0.00049 -0.00008 -0.00057 1.63302 A7 1.86210 -0.00000 -0.00011 -0.00000 -0.00011 1.86199 A8 1.86210 -0.00000 -0.00011 -0.00000 -0.00011 1.86199 A9 1.95698 0.00000 0.00010 0.00000 0.00010 1.95708 A10 1.86210 -0.00000 -0.00011 -0.00000 -0.00011 1.86199 A11 1.95698 0.00000 0.00010 0.00000 0.00010 1.95708 A12 1.95698 0.00000 0.00010 0.00000 0.00010 1.95708 A13 2.09712 -0.00005 0.00009 -0.00020 -0.00011 2.09701 A14 2.26606 0.00003 -0.00018 0.00021 0.00004 2.26609 A15 1.92001 0.00001 0.00009 -0.00002 0.00008 1.92008 A16 1.93801 0.00001 0.00003 0.00000 0.00003 1.93804 A17 2.14677 -0.00001 0.00002 -0.00005 -0.00003 2.14675 A18 2.19840 -0.00000 -0.00005 0.00005 -0.00000 2.19840 A19 2.09712 -0.00005 0.00009 -0.00020 -0.00011 2.09701 A20 2.26606 0.00003 -0.00018 0.00021 0.00004 2.26609 A21 1.92001 0.00001 0.00009 -0.00002 0.00008 1.92008 A22 1.93801 0.00001 0.00003 0.00000 0.00003 1.93804 A23 2.14677 -0.00001 0.00002 -0.00005 -0.00003 2.14675 A24 2.19840 -0.00000 -0.00005 0.00005 -0.00000 2.19840 A25 2.09712 -0.00005 0.00009 -0.00020 -0.00011 2.09701 A26 2.26606 0.00003 -0.00018 0.00021 0.00004 2.26609 A27 1.92001 0.00001 0.00009 -0.00002 0.00008 1.92008 A28 1.93801 0.00001 0.00003 0.00000 0.00003 1.93804 A29 2.14677 -0.00001 0.00002 -0.00005 -0.00003 2.14675 A30 2.19840 -0.00000 -0.00005 0.00005 -0.00000 2.19840 A31 2.00098 0.00008 0.00037 0.00026 0.00063 2.00161 A32 2.43978 -0.00007 -0.00036 -0.00024 -0.00061 2.43918 A33 1.84242 -0.00001 -0.00000 -0.00002 -0.00002 1.84240 A34 2.13169 -0.00001 0.00001 -0.00006 -0.00005 2.13164 A35 1.87909 -0.00000 -0.00009 0.00003 -0.00006 1.87903 A36 2.27241 0.00001 0.00008 0.00003 0.00011 2.27252 A37 1.84525 -0.00001 -0.00002 0.00000 -0.00002 1.84523 A38 2.14543 0.00001 0.00004 -0.00001 0.00003 2.14546 A39 2.29250 0.00000 -0.00002 0.00001 -0.00001 2.29249 A40 2.00098 0.00008 0.00037 0.00026 0.00063 2.00161 A41 2.43978 -0.00007 -0.00036 -0.00024 -0.00061 2.43918 A42 1.84242 -0.00001 -0.00000 -0.00002 -0.00002 1.84240 A43 2.13169 -0.00001 0.00001 -0.00006 -0.00005 2.13164 A44 1.87909 -0.00000 -0.00009 0.00003 -0.00006 1.87903 A45 2.27241 0.00001 0.00008 0.00003 0.00011 2.27252 A46 1.84525 -0.00001 -0.00002 0.00000 -0.00002 1.84523 A47 2.14543 0.00001 0.00004 -0.00001 0.00003 2.14546 A48 2.29250 0.00000 -0.00002 0.00001 -0.00001 2.29249 A49 2.00098 0.00008 0.00037 0.00026 0.00063 2.00161 A50 2.43978 -0.00007 -0.00036 -0.00024 -0.00061 2.43918 A51 1.84242 -0.00001 -0.00000 -0.00002 -0.00002 1.84240 A52 2.13169 -0.00001 0.00001 -0.00006 -0.00005 2.13164 A53 1.87909 -0.00000 -0.00009 0.00003 -0.00006 1.87903 A54 2.27241 0.00001 0.00008 0.00003 0.00011 2.27252 A55 1.84525 -0.00001 -0.00002 0.00000 -0.00002 1.84523 A56 2.14543 0.00001 0.00004 -0.00001 0.00003 2.14546 A57 2.29250 0.00000 -0.00002 0.00001 -0.00001 2.29249 D1 3.14144 0.00000 -0.00001 0.00000 -0.00001 3.14143 D2 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004 D3 -0.81906 0.00003 0.00027 0.00005 0.00032 -0.81874 D4 2.32264 0.00003 0.00028 0.00007 0.00034 2.32298 D5 0.81874 -0.00003 -0.00028 -0.00005 -0.00033 0.81841 D6 -2.32275 -0.00003 -0.00028 -0.00003 -0.00031 -2.32305 D7 3.14144 0.00000 -0.00001 0.00000 -0.00001 3.14143 D8 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004 D9 0.81874 -0.00003 -0.00028 -0.00005 -0.00033 0.81841 D10 -2.32275 -0.00003 -0.00028 -0.00003 -0.00031 -2.32305 D11 -0.81906 0.00003 0.00027 0.00005 0.00032 -0.81874 D12 2.32264 0.00003 0.00028 0.00007 0.00034 2.32298 D13 3.14144 0.00000 -0.00001 0.00000 -0.00001 3.14143 D14 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004 D15 -0.81906 0.00003 0.00027 0.00005 0.00032 -0.81874 D16 2.32264 0.00003 0.00028 0.00007 0.00034 2.32298 D17 0.81874 -0.00003 -0.00028 -0.00005 -0.00033 0.81841 D18 -2.32275 -0.00003 -0.00028 -0.00003 -0.00031 -2.32305 D19 0.99256 -0.00000 -0.00012 0.00000 -0.00012 0.99244 D20 -2.14896 -0.00000 -0.00011 0.00009 -0.00002 -2.14897 D21 -0.99293 0.00000 0.00010 0.00000 0.00010 -0.99283 D22 2.14873 0.00000 0.00011 0.00010 0.00021 2.14894 D23 3.14141 0.00000 -0.00001 0.00000 -0.00001 3.14140 D24 -0.00011 0.00000 0.00000 0.00009 0.00010 -0.00002 D25 -0.99293 0.00000 0.00010 0.00000 0.00010 -0.99283 D26 2.14873 0.00000 0.00011 0.00010 0.00021 2.14894 D27 0.99256 -0.00000 -0.00012 0.00000 -0.00012 0.99244 D28 -2.14896 -0.00000 -0.00011 0.00009 -0.00002 -2.14897 D29 3.14141 0.00000 -0.00001 0.00000 -0.00001 3.14140 D30 -0.00011 0.00000 0.00000 0.00009 0.00010 -0.00002 D31 0.99256 -0.00000 -0.00012 0.00000 -0.00012 0.99244 D32 -2.14896 -0.00000 -0.00011 0.00009 -0.00002 -2.14897 D33 -0.99293 0.00000 0.00010 0.00000 0.00010 -0.99283 D34 2.14873 0.00000 0.00011 0.00010 0.00021 2.14894 D35 3.14141 0.00000 -0.00001 0.00000 -0.00001 3.14140 D36 -0.00011 0.00000 0.00000 0.00009 0.00010 -0.00002 D37 0.00029 -0.00000 0.00001 -0.00000 0.00001 0.00030 D38 -3.14137 -0.00000 0.00001 -0.00001 -0.00001 -3.14138 D39 -3.14136 -0.00000 0.00001 -0.00008 -0.00007 -3.14143 D40 0.00016 -0.00000 -0.00000 -0.00009 -0.00009 0.00007 D41 -0.00015 -0.00000 -0.00001 -0.00002 -0.00003 -0.00018 D42 3.14140 0.00000 -0.00002 0.00004 0.00003 3.14142 D43 3.14151 0.00000 -0.00000 0.00007 0.00006 3.14157 D44 -0.00013 0.00000 -0.00001 0.00013 0.00012 -0.00001 D45 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D46 -0.00014 0.00000 0.00001 0.00002 0.00002 -0.00011 D47 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D48 -3.14156 0.00000 0.00001 0.00003 0.00004 -3.14152 D49 0.00006 0.00000 -0.00001 0.00006 0.00005 0.00011 D50 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D51 3.14148 0.00000 -0.00001 0.00005 0.00004 3.14152 D52 -0.00006 -0.00000 -0.00000 -0.00001 -0.00001 -0.00007 D53 0.00029 -0.00000 0.00001 -0.00000 0.00001 0.00030 D54 -3.14137 -0.00000 0.00001 -0.00001 -0.00001 -3.14138 D55 -3.14136 -0.00000 0.00001 -0.00008 -0.00007 -3.14143 D56 0.00016 -0.00000 -0.00000 -0.00009 -0.00009 0.00007 D57 -0.00015 -0.00000 -0.00001 -0.00002 -0.00003 -0.00018 D58 3.14140 0.00000 -0.00002 0.00004 0.00003 3.14142 D59 3.14151 0.00000 -0.00000 0.00007 0.00006 3.14157 D60 -0.00013 0.00000 -0.00001 0.00013 0.00012 -0.00001 D61 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D62 -0.00014 0.00000 0.00001 0.00002 0.00002 -0.00011 D63 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D64 -3.14156 0.00000 0.00001 0.00003 0.00004 -3.14152 D65 0.00006 0.00000 -0.00001 0.00006 0.00005 0.00011 D66 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D67 3.14148 0.00000 -0.00001 0.00005 0.00004 3.14152 D68 -0.00006 -0.00000 -0.00000 -0.00001 -0.00001 -0.00007 D69 0.00029 -0.00000 0.00001 -0.00000 0.00001 0.00030 D70 -3.14137 -0.00000 0.00001 -0.00001 -0.00001 -3.14138 D71 -3.14136 -0.00000 0.00001 -0.00008 -0.00007 -3.14143 D72 0.00016 -0.00000 -0.00000 -0.00009 -0.00009 0.00007 D73 -0.00015 -0.00000 -0.00001 -0.00002 -0.00003 -0.00018 D74 3.14140 0.00000 -0.00002 0.00004 0.00003 3.14142 D75 3.14151 0.00000 -0.00000 0.00007 0.00006 3.14157 D76 -0.00013 0.00000 -0.00001 0.00013 0.00012 -0.00001 D77 3.14136 -0.00000 -0.00000 0.00000 0.00000 3.14136 D78 -0.00014 0.00000 0.00001 0.00002 0.00002 -0.00011 D79 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D80 -3.14156 0.00000 0.00001 0.00003 0.00004 -3.14152 D81 0.00006 0.00000 -0.00001 0.00006 0.00005 0.00011 D82 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D83 3.14148 0.00000 -0.00001 0.00005 0.00004 3.14152 D84 -0.00006 -0.00000 -0.00000 -0.00001 -0.00001 -0.00007 D85 0.00004 -0.00000 0.00001 -0.00011 -0.00010 -0.00006 D86 3.14157 -0.00000 -0.00000 -0.00005 -0.00005 3.14153 D87 3.14159 -0.00000 0.00000 -0.00004 -0.00004 3.14155 D88 -0.00007 0.00000 -0.00000 0.00003 0.00002 -0.00005 D89 0.00004 -0.00000 0.00001 -0.00011 -0.00010 -0.00006 D90 3.14157 -0.00000 -0.00000 -0.00005 -0.00005 3.14153 D91 3.14159 -0.00000 0.00000 -0.00004 -0.00004 3.14155 D92 -0.00007 0.00000 -0.00000 0.00003 0.00002 -0.00005 D93 0.00004 -0.00000 0.00001 -0.00011 -0.00010 -0.00006 D94 3.14157 -0.00000 -0.00000 -0.00005 -0.00005 3.14153 D95 3.14159 -0.00000 0.00000 -0.00004 -0.00004 3.14155 D96 -0.00007 0.00000 -0.00000 0.00003 0.00002 -0.00005 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000932 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-3.916237D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.475 -DE/DX = -0.0004 ! ! R2 R(1,10) 1.9381 -DE/DX = 0.0 ! ! R3 R(1,15) 1.9381 -DE/DX = 0.0 ! ! R4 R(1,19) 1.9381 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5569 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5569 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5569 -DE/DX = 0.0 ! ! R8 R(2,24) 1.2133 -DE/DX = 0.0 ! ! R9 R(3,10) 1.3543 -DE/DX = 0.0 ! ! R10 R(3,11) 1.3807 -DE/DX = 0.0 ! ! R11 R(4,10) 1.3493 -DE/DX = 0.0 ! ! R12 R(4,13) 1.3876 -DE/DX = 0.0 ! ! R13 R(4,26) 1.0072 -DE/DX = 0.0 ! ! R14 R(5,15) 1.3543 -DE/DX = 0.0 ! ! R15 R(5,16) 1.3807 -DE/DX = 0.0 ! ! R16 R(6,15) 1.3493 -DE/DX = 0.0 ! ! R17 R(6,18) 1.3876 -DE/DX = 0.0 ! ! R18 R(6,27) 1.0072 -DE/DX = 0.0 ! ! R19 R(7,19) 1.3543 -DE/DX = 0.0 ! ! R20 R(7,20) 1.3807 -DE/DX = 0.0 ! ! R21 R(8,19) 1.3493 -DE/DX = 0.0 ! ! R22 R(8,22) 1.3876 -DE/DX = 0.0 ! ! R23 R(8,25) 1.0072 -DE/DX = 0.0 ! ! R24 R(11,12) 1.0841 -DE/DX = 0.0 ! ! R25 R(11,13) 1.3578 -DE/DX = 0.0 ! ! R26 R(13,14) 1.0835 -DE/DX = 0.0 ! ! R27 R(16,17) 1.0841 -DE/DX = 0.0 ! ! R28 R(16,18) 1.3578 -DE/DX = 0.0 ! ! R29 R(18,28) 1.0835 -DE/DX = 0.0 ! ! R30 R(20,21) 1.0841 -DE/DX = 0.0 ! ! R31 R(20,22) 1.3578 -DE/DX = 0.0 ! ! R32 R(22,23) 1.0835 -DE/DX = 0.0 ! ! A1 A(9,1,10) 122.6773 -DE/DX = 0.0 ! ! A2 A(9,1,15) 122.6773 -DE/DX = 0.0 ! ! A3 A(9,1,19) 122.6773 -DE/DX = 0.0 ! ! A4 A(10,1,15) 93.5978 -DE/DX = 0.0 ! ! A5 A(10,1,19) 93.5978 -DE/DX = 0.0 ! ! A6 A(15,1,19) 93.5978 -DE/DX = 0.0 ! ! A7 A(3,2,5) 106.6904 -DE/DX = 0.0 ! ! A8 A(3,2,7) 106.6904 -DE/DX = 0.0 ! ! A9 A(3,2,24) 112.1265 -DE/DX = 0.0 ! ! A10 A(5,2,7) 106.6904 -DE/DX = 0.0 ! ! A11 A(5,2,24) 112.1265 -DE/DX = 0.0 ! ! A12 A(7,2,24) 112.1265 -DE/DX = 0.0 ! ! A13 A(2,3,10) 120.1562 -DE/DX = 0.0 ! ! A14 A(2,3,11) 129.8355 -DE/DX = 0.0 ! ! A15 A(10,3,11) 110.0083 -DE/DX = 0.0 ! ! A16 A(10,4,13) 111.0398 -DE/DX = 0.0 ! ! A17 A(10,4,26) 123.001 -DE/DX = 0.0 ! ! A18 A(13,4,26) 125.9592 -DE/DX = 0.0 ! ! A19 A(2,5,15) 120.1562 -DE/DX = 0.0 ! ! A20 A(2,5,16) 129.8355 -DE/DX = 0.0 ! ! A21 A(15,5,16) 110.0083 -DE/DX = 0.0 ! ! A22 A(15,6,18) 111.0398 -DE/DX = 0.0 ! ! A23 A(15,6,27) 123.001 -DE/DX = 0.0 ! ! A24 A(18,6,27) 125.9592 -DE/DX = 0.0 ! ! A25 A(2,7,19) 120.1562 -DE/DX = 0.0 ! ! A26 A(2,7,20) 129.8355 -DE/DX = 0.0 ! ! A27 A(19,7,20) 110.0083 -DE/DX = 0.0 ! ! A28 A(19,8,22) 111.0398 -DE/DX = 0.0 ! ! A29 A(19,8,25) 123.001 -DE/DX = 0.0 ! ! A30 A(22,8,25) 125.9592 -DE/DX = 0.0 ! ! A31 A(1,10,3) 114.6476 -DE/DX = 0.0001 ! ! A32 A(1,10,4) 139.7894 -DE/DX = -0.0001 ! ! A33 A(3,10,4) 105.563 -DE/DX = 0.0 ! ! A34 A(3,11,12) 122.1369 -DE/DX = 0.0 ! ! A35 A(3,11,13) 107.6638 -DE/DX = 0.0 ! ! A36 A(12,11,13) 130.1994 -DE/DX = 0.0 ! ! A37 A(4,13,11) 105.7251 -DE/DX = 0.0 ! ! A38 A(4,13,14) 122.9242 -DE/DX = 0.0 ! ! A39 A(11,13,14) 131.3507 -DE/DX = 0.0 ! ! A40 A(1,15,5) 114.6476 -DE/DX = 0.0001 ! ! A41 A(1,15,6) 139.7894 -DE/DX = -0.0001 ! ! A42 A(5,15,6) 105.563 -DE/DX = 0.0 ! ! A43 A(5,16,17) 122.1369 -DE/DX = 0.0 ! ! A44 A(5,16,18) 107.6638 -DE/DX = 0.0 ! ! A45 A(17,16,18) 130.1994 -DE/DX = 0.0 ! ! A46 A(6,18,16) 105.7251 -DE/DX = 0.0 ! ! A47 A(6,18,28) 122.9242 -DE/DX = 0.0 ! ! A48 A(16,18,28) 131.3507 -DE/DX = 0.0 ! ! A49 A(1,19,7) 114.6476 -DE/DX = 0.0001 ! ! A50 A(1,19,8) 139.7894 -DE/DX = -0.0001 ! ! A51 A(7,19,8) 105.563 -DE/DX = 0.0 ! ! A52 A(7,20,21) 122.1369 -DE/DX = 0.0 ! ! A53 A(7,20,22) 107.6638 -DE/DX = 0.0 ! ! A54 A(21,20,22) 130.1994 -DE/DX = 0.0 ! ! A55 A(8,22,20) 105.7251 -DE/DX = 0.0 ! ! A56 A(8,22,23) 122.9242 -DE/DX = 0.0 ! ! A57 A(20,22,23) 131.3507 -DE/DX = 0.0 ! ! D1 D(9,1,10,3) 179.9911 -DE/DX = 0.0 ! ! D2 D(9,1,10,4) -0.0031 -DE/DX = 0.0 ! ! D3 D(15,1,10,3) -46.9284 -DE/DX = 0.0 ! ! D4 D(15,1,10,4) 133.0774 -DE/DX = 0.0 ! ! D5 D(19,1,10,3) 46.9106 -DE/DX = 0.0 ! ! D6 D(19,1,10,4) -133.0836 -DE/DX = 0.0 ! ! D7 D(9,1,15,5) 179.9911 -DE/DX = 0.0 ! ! D8 D(9,1,15,6) -0.0031 -DE/DX = 0.0 ! ! D9 D(10,1,15,5) 46.9106 -DE/DX = 0.0 ! ! D10 D(10,1,15,6) -133.0836 -DE/DX = 0.0 ! ! D11 D(19,1,15,5) -46.9284 -DE/DX = 0.0 ! ! D12 D(19,1,15,6) 133.0774 -DE/DX = 0.0 ! ! D13 D(9,1,19,7) 179.9911 -DE/DX = 0.0 ! ! D14 D(9,1,19,8) -0.0031 -DE/DX = 0.0 ! ! D15 D(10,1,19,7) -46.9284 -DE/DX = 0.0 ! ! D16 D(10,1,19,8) 133.0774 -DE/DX = 0.0 ! ! D17 D(15,1,19,7) 46.9106 -DE/DX = 0.0 ! ! D18 D(15,1,19,8) -133.0836 -DE/DX = 0.0 ! ! D19 D(5,2,3,10) 56.8697 -DE/DX = 0.0 ! ! D20 D(5,2,3,11) -123.1262 -DE/DX = 0.0 ! ! D21 D(7,2,3,10) -56.8909 -DE/DX = 0.0 ! ! D22 D(7,2,3,11) 123.1132 -DE/DX = 0.0 ! ! D23 D(24,2,3,10) 179.9894 -DE/DX = 0.0 ! ! D24 D(24,2,3,11) -0.0065 -DE/DX = 0.0 ! ! D25 D(3,2,5,15) -56.8909 -DE/DX = 0.0 ! ! D26 D(3,2,5,16) 123.1132 -DE/DX = 0.0 ! ! D27 D(7,2,5,15) 56.8697 -DE/DX = 0.0 ! ! D28 D(7,2,5,16) -123.1262 -DE/DX = 0.0 ! ! D29 D(24,2,5,15) 179.9894 -DE/DX = 0.0 ! ! D30 D(24,2,5,16) -0.0065 -DE/DX = 0.0 ! ! D31 D(3,2,7,19) 56.8697 -DE/DX = 0.0 ! ! D32 D(3,2,7,20) -123.1262 -DE/DX = 0.0 ! ! D33 D(5,2,7,19) -56.8909 -DE/DX = 0.0 ! ! D34 D(5,2,7,20) 123.1132 -DE/DX = 0.0 ! ! D35 D(24,2,7,19) 179.9894 -DE/DX = 0.0 ! ! D36 D(24,2,7,20) -0.0065 -DE/DX = 0.0 ! ! D37 D(2,3,10,1) 0.0166 -DE/DX = 0.0 ! ! D38 D(2,3,10,4) -179.9873 -DE/DX = 0.0 ! ! D39 D(11,3,10,1) -179.9867 -DE/DX = 0.0 ! ! D40 D(11,3,10,4) 0.0093 -DE/DX = 0.0 ! ! D41 D(2,3,11,12) -0.0087 -DE/DX = 0.0 ! ! D42 D(2,3,11,13) 179.9887 -DE/DX = 0.0 ! ! D43 D(10,3,11,12) 179.9951 -DE/DX = 0.0 ! ! D44 D(10,3,11,13) -0.0075 -DE/DX = 0.0 ! ! D45 D(13,4,10,1) 179.9866 -DE/DX = 0.0 ! ! D46 D(13,4,10,3) -0.0079 -DE/DX = 0.0 ! ! D47 D(26,4,10,1) -0.0036 -DE/DX = 0.0 ! ! D48 D(26,4,10,3) -179.9981 -DE/DX = 0.0 ! ! D49 D(10,4,13,11) 0.0034 -DE/DX = 0.0 ! ! D50 D(10,4,13,14) -179.9935 -DE/DX = 0.0 ! ! D51 D(26,4,13,11) 179.9933 -DE/DX = 0.0 ! ! D52 D(26,4,13,14) -0.0036 -DE/DX = 0.0 ! ! D53 D(2,5,15,1) 0.0166 -DE/DX = 0.0 ! ! D54 D(2,5,15,6) -179.9873 -DE/DX = 0.0 ! ! D55 D(16,5,15,1) -179.9867 -DE/DX = 0.0 ! ! D56 D(16,5,15,6) 0.0093 -DE/DX = 0.0 ! ! D57 D(2,5,16,17) -0.0087 -DE/DX = 0.0 ! ! D58 D(2,5,16,18) 179.9887 -DE/DX = 0.0 ! ! D59 D(15,5,16,17) 179.9951 -DE/DX = 0.0 ! ! D60 D(15,5,16,18) -0.0075 -DE/DX = 0.0 ! ! D61 D(18,6,15,1) 179.9866 -DE/DX = 0.0 ! ! D62 D(18,6,15,5) -0.0079 -DE/DX = 0.0 ! ! D63 D(27,6,15,1) -0.0036 -DE/DX = 0.0 ! ! D64 D(27,6,15,5) -179.9981 -DE/DX = 0.0 ! ! D65 D(15,6,18,16) 0.0034 -DE/DX = 0.0 ! ! D66 D(15,6,18,28) -179.9935 -DE/DX = 0.0 ! ! D67 D(27,6,18,16) 179.9933 -DE/DX = 0.0 ! ! D68 D(27,6,18,28) -0.0036 -DE/DX = 0.0 ! ! D69 D(2,7,19,1) 0.0166 -DE/DX = 0.0 ! ! D70 D(2,7,19,8) -179.9873 -DE/DX = 0.0 ! ! D71 D(20,7,19,1) -179.9867 -DE/DX = 0.0 ! ! D72 D(20,7,19,8) 0.0093 -DE/DX = 0.0 ! ! D73 D(2,7,20,21) -0.0087 -DE/DX = 0.0 ! ! D74 D(2,7,20,22) 179.9887 -DE/DX = 0.0 ! ! D75 D(19,7,20,21) 179.9951 -DE/DX = 0.0 ! ! D76 D(19,7,20,22) -0.0075 -DE/DX = 0.0 ! ! D77 D(22,8,19,1) 179.9866 -DE/DX = 0.0 ! ! D78 D(22,8,19,7) -0.0079 -DE/DX = 0.0 ! ! D79 D(25,8,19,1) -0.0036 -DE/DX = 0.0 ! ! D80 D(25,8,19,7) -179.9981 -DE/DX = 0.0 ! ! D81 D(19,8,22,20) 0.0034 -DE/DX = 0.0 ! ! D82 D(19,8,22,23) -179.9935 -DE/DX = 0.0 ! ! D83 D(25,8,22,20) 179.9933 -DE/DX = 0.0 ! ! D84 D(25,8,22,23) -0.0036 -DE/DX = 0.0 ! ! D85 D(3,11,13,4) 0.0024 -DE/DX = 0.0 ! ! D86 D(3,11,13,14) 179.999 -DE/DX = 0.0 ! ! D87 D(12,11,13,4) 179.9996 -DE/DX = 0.0 ! ! D88 D(12,11,13,14) -0.0038 -DE/DX = 0.0 ! ! D89 D(5,16,18,6) 0.0024 -DE/DX = 0.0 ! ! D90 D(5,16,18,28) 179.999 -DE/DX = 0.0 ! ! D91 D(17,16,18,6) 179.9996 -DE/DX = 0.0 ! ! D92 D(17,16,18,28) -0.0038 -DE/DX = 0.0 ! ! D93 D(7,20,22,8) 0.0024 -DE/DX = 0.0 ! ! D94 D(7,20,22,23) 179.999 -DE/DX = 0.0 ! ! D95 D(21,20,22,8) 179.9996 -DE/DX = 0.0 ! ! D96 D(21,20,22,23) -0.0038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.000000 0.000000 1.439857 2 5 0 -0.000000 0.000000 -1.533926 3 7 0 0.000078 1.442204 -0.947531 4 7 0 -0.000282 2.969001 0.570342 5 7 0 -1.249024 -0.721034 -0.947531 6 7 0 -2.571089 -1.484745 0.570342 7 7 0 1.248946 -0.721169 -0.947531 8 7 0 2.571371 -1.484256 0.570342 9 7 0 -0.000000 0.000000 2.914876 10 6 0 -0.000129 1.631374 0.393448 11 6 0 0.000264 2.660840 -1.596528 12 1 0 0.000525 2.738328 -2.677852 13 6 0 0.000004 3.632651 -0.648236 14 1 0 0.000046 4.713075 -0.730442 15 6 0 -1.412747 -0.815799 0.393448 16 6 0 -2.304487 -1.330191 -1.596528 17 1 0 -2.371724 -1.368709 -2.677852 18 6 0 -3.145970 -1.816322 -0.648236 19 6 0 1.412876 -0.815575 0.393448 20 6 0 2.304223 -1.330648 -1.596528 21 1 0 2.371199 -1.369619 -2.677852 22 6 0 3.145966 -1.816329 -0.648236 23 1 0 4.081620 -2.356577 -0.730442 24 1 0 -0.000000 0.000000 -2.747258 25 1 0 2.946531 -1.700690 1.479706 26 1 0 -0.000424 3.402116 1.479706 27 1 0 -2.946107 -1.701425 1.479706 28 1 0 -4.081666 -2.356497 -0.730442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Fe 0.000000 2 B 2.973783 0.000000 3 N 2.789189 1.556859 0.000000 4 N 3.093707 3.639081 2.152916 0.000000 5 N 2.789189 1.556859 2.497970 4.180868 0.000000 6 N 3.093707 3.639081 4.181132 5.142460 2.152916 7 N 2.789189 1.556859 2.497970 4.181132 2.497970 8 N 3.093707 3.639081 4.180868 5.142460 4.181132 9 N 1.475019 4.448802 4.122880 3.783095 4.122880 10 C 1.938132 2.525104 1.354256 1.349272 2.981910 11 C 4.037289 2.661576 1.380678 2.188673 3.663194 12 H 4.945095 2.967660 2.161932 3.256374 4.064797 13 C 4.190022 3.739063 2.210799 1.387575 4.539187 14 H 5.188764 4.781073 3.278067 2.175738 5.580040 15 C 1.938132 2.525104 2.982092 4.043644 1.354256 16 C 4.037289 2.661576 3.663112 5.337390 1.380678 17 H 4.945095 2.967660 4.064565 5.915254 2.161932 18 C 4.190022 3.739063 4.539293 5.854878 2.210799 19 C 1.938132 2.525104 2.981910 4.043677 2.982092 20 C 4.037289 2.661576 3.663194 5.337889 3.663112 21 H 4.945095 2.967660 4.064797 5.915937 4.064565 22 C 4.190022 3.739063 4.539187 5.855185 4.539293 23 H 5.188764 4.781073 5.580040 6.834892 5.580133 24 H 4.187115 1.213332 2.306289 4.452127 2.306289 25 H 3.402349 4.544928 4.944780 5.596130 4.945087 26 H 3.402349 4.544928 3.119733 1.007240 4.944780 27 H 3.402349 4.544928 4.945087 5.596222 3.119733 28 H 5.188764 4.781073 5.580133 6.834520 3.278067 6 7 8 9 10 6 N 0.000000 7 N 4.180868 0.000000 8 N 5.142460 2.152916 0.000000 9 N 3.783095 4.122880 3.783095 0.000000 10 C 4.043677 2.982092 4.043644 3.003162 0.000000 11 C 5.337889 3.663112 5.337390 5.237637 2.240492 12 H 5.915937 4.064565 5.915254 6.227122 3.264694 13 C 5.855185 4.539293 5.854878 5.088411 2.256150 14 H 6.834892 5.580133 6.834520 5.958307 3.280245 15 C 1.349272 2.981910 4.043677 3.003162 2.825623 16 C 2.188673 3.663194 5.337889 5.237637 4.247463 17 H 3.256374 4.064797 5.915937 6.227122 4.904880 18 C 1.387575 4.539187 5.855185 5.088411 4.782053 19 C 4.043644 1.354256 1.349272 3.003162 2.825623 20 C 5.337390 1.380678 2.188673 5.237637 4.247778 21 H 5.915254 2.161932 3.256374 6.227122 4.905307 22 C 5.854878 2.210799 1.387575 5.088411 4.782225 23 H 6.834520 3.278067 2.175738 5.958307 5.816146 24 H 4.452127 2.306289 4.452127 5.662134 3.539126 25 H 5.596222 3.119733 1.007240 3.692439 4.578801 26 H 5.596130 4.945087 5.596222 3.692439 2.077374 27 H 1.007240 4.944780 5.596130 3.692439 4.578897 28 H 2.175738 5.580040 6.834892 5.958307 5.815943 11 12 13 14 15 11 C 0.000000 12 H 1.084097 0.000000 13 C 1.357819 2.217916 0.000000 14 H 2.227504 2.773451 1.083547 0.000000 15 C 4.247778 4.905307 4.782225 5.816146 0.000000 16 C 4.608710 4.799499 5.553353 6.525492 2.240492 17 H 4.799256 4.742924 5.895594 6.812180 3.264694 18 C 5.553649 5.896152 6.291935 7.248255 2.256150 19 C 4.247463 4.904880 4.782053 5.815943 2.825623 20 C 4.608710 4.799256 5.553649 6.525789 4.247463 21 H 4.799499 4.742924 5.896152 6.812777 4.904880 22 C 5.553353 5.895594 6.291935 7.248219 4.782053 23 H 6.525492 6.812180 7.248255 8.163285 5.815943 24 H 2.899008 2.739208 4.195479 5.126463 3.539126 25 H 6.096446 6.757893 6.454044 7.396142 4.578897 26 H 3.164286 4.210214 2.140394 2.569702 4.578801 27 H 6.097022 6.758649 6.454461 7.396647 2.077374 28 H 6.525789 6.812777 7.248219 8.163285 3.280245 16 17 18 19 20 16 C 0.000000 17 H 1.084097 0.000000 18 C 1.357819 2.217916 0.000000 19 C 4.247778 4.905307 4.782225 0.000000 20 C 4.608710 4.799499 5.553353 2.240492 0.000000 21 H 4.799256 4.742924 5.895594 3.264694 1.084097 22 C 5.553649 5.896152 6.291935 2.256150 1.357819 23 H 6.525789 6.812777 7.248219 3.280245 2.227504 24 H 2.899008 2.739208 4.195479 3.539126 2.899008 25 H 6.097022 6.758649 6.454461 2.077374 3.164286 26 H 6.096446 6.757893 6.454044 4.578897 6.097022 27 H 3.164286 4.210214 2.140394 4.578801 6.096446 28 H 2.227504 2.773451 1.083547 5.816146 6.525492 21 22 23 24 25 21 H 0.000000 22 C 2.217916 0.000000 23 H 2.773451 1.083547 0.000000 24 H 2.739208 4.195479 5.126463 0.000000 25 H 4.210214 2.140394 2.569702 5.426013 0.000000 26 H 6.758649 6.454461 7.396647 5.426013 5.892637 27 H 6.757893 6.454044 7.396142 5.426013 5.892637 28 H 6.812180 7.248255 8.163285 5.126463 7.396647 26 27 28 26 H 0.000000 27 H 5.892637 0.000000 28 H 7.396142 2.569702 0.000000 Stoichiometry C9H10BFeN7 Framework group C3[C3(HBFeN),X(C9H9N6)] Deg. of freedom 26 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 0.000000 0.000000 1.437127 2 5 0 0.000000 0.000000 -1.536656 3 7 0 0.000215 1.442204 -0.950261 4 7 0 0.000000 2.969001 0.567612 5 7 0 -1.249093 -0.720916 -0.950261 6 7 0 -2.571230 -1.484500 0.567612 7 7 0 1.248878 -0.721288 -0.950261 8 7 0 2.571230 -1.484500 0.567612 9 7 0 0.000000 0.000000 2.912146 10 6 0 0.000026 1.631374 0.390718 11 6 0 0.000517 2.660840 -1.599258 12 1 0 0.000786 2.738328 -2.680582 13 6 0 0.000349 3.632650 -0.650966 14 1 0 0.000494 4.713075 -0.733172 15 6 0 -1.412825 -0.815665 0.390718 16 6 0 -2.304613 -1.329972 -1.599258 17 1 0 -2.371854 -1.368484 -2.680582 18 6 0 -3.146142 -1.816023 -0.650966 19 6 0 1.412799 -0.815710 0.390718 20 6 0 2.304096 -1.330868 -1.599258 21 1 0 2.371069 -1.369844 -2.680582 22 6 0 3.145793 -1.816628 -0.650966 23 1 0 4.081395 -2.356965 -0.733172 24 1 0 0.000000 0.000000 -2.749988 25 1 0 2.946369 -1.700971 1.476976 26 1 0 -0.000101 3.402116 1.476976 27 1 0 -2.946268 -1.701145 1.476976 28 1 0 -4.081890 -2.356109 -0.733172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4335375 0.4335375 0.3588658 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -256.29833 -30.18202 -26.05544 -26.02135 -26.02135 Alpha occ. eigenvalues -- -14.49987 -14.49987 -14.49985 -14.46663 -14.46663 Alpha occ. eigenvalues -- -14.46663 -14.41673 -10.33905 -10.33905 -10.33903 Alpha occ. eigenvalues -- -10.33108 -10.33108 -10.33108 -10.32776 -10.32776 Alpha occ. eigenvalues -- -10.32775 -6.86583 -3.52822 -2.34164 -2.26772 Alpha occ. eigenvalues -- -2.26772 -1.12394 -1.11586 -1.11586 -0.99530 Alpha occ. eigenvalues -- -0.97151 -0.97151 -0.85573 -0.84063 -0.84063 Alpha occ. eigenvalues -- -0.76660 -0.74775 -0.71821 -0.71821 -0.71643 Alpha occ. eigenvalues -- -0.68795 -0.68795 -0.64335 -0.62782 -0.62782 Alpha occ. eigenvalues -- -0.59154 -0.55002 -0.55002 -0.53771 -0.53595 Alpha occ. eigenvalues -- -0.53595 -0.52175 -0.52175 -0.52149 -0.51901 Alpha occ. eigenvalues -- -0.48080 -0.48080 -0.42313 -0.41133 -0.40742 Alpha occ. eigenvalues -- -0.40742 -0.38995 -0.38995 -0.38562 -0.37090 Alpha occ. eigenvalues -- -0.35560 -0.35560 -0.33491 -0.33491 -0.30476 Alpha occ. eigenvalues -- -0.24809 -0.24809 Alpha virt. eigenvalues -- 0.04518 0.07547 0.07967 0.07967 0.09222 Alpha virt. eigenvalues -- 0.09222 0.09682 0.09737 0.09737 0.10824 Alpha virt. eigenvalues -- 0.10824 0.11235 0.11351 0.12196 0.12196 Alpha virt. eigenvalues -- 0.12799 0.13370 0.13603 0.13603 0.14766 Alpha virt. eigenvalues -- 0.16186 0.16186 0.18316 0.18316 0.18946 Alpha virt. eigenvalues -- 0.19466 0.19466 0.19816 0.23227 0.23262 Alpha virt. eigenvalues -- 0.23262 0.23298 0.24519 0.24519 0.24705 Alpha virt. eigenvalues -- 0.25091 0.26946 0.26946 0.27004 0.27417 Alpha virt. eigenvalues -- 0.27417 0.28458 0.28458 0.28539 0.29386 Alpha virt. eigenvalues -- 0.29386 0.30186 0.32135 0.32135 0.32367 Alpha virt. eigenvalues -- 0.33202 0.33883 0.33883 0.34505 0.34505 Alpha virt. eigenvalues -- 0.34760 0.36018 0.36018 0.36194 0.38262 Alpha virt. eigenvalues -- 0.38262 0.38692 0.39466 0.40132 0.40132 Alpha virt. eigenvalues -- 0.40289 0.40289 0.40842 0.41141 0.41141 Alpha virt. eigenvalues -- 0.41199 0.41896 0.41896 0.42569 0.43658 Alpha virt. eigenvalues -- 0.43803 0.43803 0.44180 0.44312 0.44611 Alpha virt. eigenvalues -- 0.44611 0.46006 0.46006 0.46413 0.47011 Alpha virt. eigenvalues -- 0.47873 0.47873 0.47899 0.49018 0.49018 Alpha virt. eigenvalues -- 0.50352 0.50368 0.50368 0.51422 0.51725 Alpha virt. eigenvalues -- 0.51725 0.51898 0.52246 0.53570 0.53570 Alpha virt. eigenvalues -- 0.54625 0.54625 0.54900 0.55278 0.55544 Alpha virt. eigenvalues -- 0.55544 0.55756 0.55756 0.57269 0.58456 Alpha virt. eigenvalues -- 0.58456 0.58730 0.58730 0.58839 0.59444 Alpha virt. eigenvalues -- 0.59444 0.60500 0.60500 0.60650 0.62755 Alpha virt. eigenvalues -- 0.62755 0.63003 0.64262 0.64262 0.65477 Alpha virt. eigenvalues -- 0.66927 0.66927 0.66941 0.68001 0.68001 Alpha virt. eigenvalues -- 0.68945 0.69285 0.69721 0.69721 0.70219 Alpha virt. eigenvalues -- 0.70219 0.72513 0.72513 0.72920 0.74396 Alpha virt. eigenvalues -- 0.74682 0.74709 0.74709 0.75579 0.75877 Alpha virt. eigenvalues -- 0.75877 0.77584 0.77803 0.77803 0.80011 Alpha virt. eigenvalues -- 0.81743 0.82854 0.82863 0.82863 0.84566 Alpha virt. eigenvalues -- 0.84566 0.86523 0.86523 0.86658 0.87414 Alpha virt. eigenvalues -- 0.87750 0.87750 0.88351 0.88351 0.89562 Alpha virt. eigenvalues -- 0.90415 0.90415 0.91065 0.91357 0.91357 Alpha virt. eigenvalues -- 0.92416 0.93366 0.93366 0.93747 0.96255 Alpha virt. eigenvalues -- 0.96255 0.98136 0.98136 0.99041 0.99344 Alpha virt. eigenvalues -- 1.00994 1.01247 1.01247 1.05101 1.05241 Alpha virt. eigenvalues -- 1.05559 1.05559 1.07982 1.07982 1.08108 Alpha virt. eigenvalues -- 1.10450 1.10450 1.12653 1.13920 1.13920 Alpha virt. eigenvalues -- 1.14816 1.14816 1.16079 1.18680 1.19286 Alpha virt. eigenvalues -- 1.19286 1.20123 1.21406 1.21406 1.22484 Alpha virt. eigenvalues -- 1.24475 1.24475 1.25212 1.26479 1.29764 Alpha virt. eigenvalues -- 1.29764 1.30660 1.30660 1.31548 1.35459 Alpha virt. eigenvalues -- 1.36597 1.36597 1.37307 1.38194 1.39281 Alpha virt. eigenvalues -- 1.39281 1.42048 1.42048 1.42852 1.44351 Alpha virt. eigenvalues -- 1.44351 1.47633 1.47633 1.49450 1.50699 Alpha virt. eigenvalues -- 1.52807 1.52807 1.56363 1.57014 1.58940 Alpha virt. eigenvalues -- 1.58940 1.62229 1.62229 1.62604 1.62604 Alpha virt. eigenvalues -- 1.63148 1.66132 1.66132 1.66324 1.71274 Alpha virt. eigenvalues -- 1.71274 1.72193 1.74806 1.74806 1.76348 Alpha virt. eigenvalues -- 1.77242 1.77242 1.80432 1.82043 1.82043 Alpha virt. eigenvalues -- 1.82436 1.86180 1.86180 1.87247 1.88089 Alpha virt. eigenvalues -- 1.88529 1.88529 1.91466 1.91466 1.92927 Alpha virt. eigenvalues -- 1.93340 1.93340 1.96434 1.96853 1.96853 Alpha virt. eigenvalues -- 2.00392 2.00402 2.00402 2.01475 2.02039 Alpha virt. eigenvalues -- 2.05388 2.05388 2.06640 2.08401 2.08401 Alpha virt. eigenvalues -- 2.10884 2.10884 2.13027 2.13076 2.16224 Alpha virt. eigenvalues -- 2.16224 2.17679 2.17679 2.18999 2.18999 Alpha virt. eigenvalues -- 2.20614 2.20614 2.20678 2.21652 2.22193 Alpha virt. eigenvalues -- 2.23944 2.24775 2.24775 2.25820 2.25820 Alpha virt. eigenvalues -- 2.27895 2.27895 2.30633 2.30916 2.32484 Alpha virt. eigenvalues -- 2.32484 2.34462 2.34462 2.36884 2.41373 Alpha virt. eigenvalues -- 2.41373 2.41979 2.42138 2.42138 2.43149 Alpha virt. eigenvalues -- 2.44825 2.44825 2.51258 2.54829 2.54829 Alpha virt. eigenvalues -- 2.55997 2.56817 2.58521 2.59162 2.59162 Alpha virt. eigenvalues -- 2.60312 2.60312 2.62084 2.62084 2.64765 Alpha virt. eigenvalues -- 2.65869 2.65869 2.68244 2.71765 2.72718 Alpha virt. eigenvalues -- 2.72718 2.79017 2.79313 2.79313 2.82989 Alpha virt. eigenvalues -- 2.83768 2.85381 2.85381 2.89149 2.89149 Alpha virt. eigenvalues -- 2.89360 2.93541 2.93541 3.00271 3.02120 Alpha virt. eigenvalues -- 3.02120 3.06985 3.09141 3.09141 3.09990 Alpha virt. eigenvalues -- 3.10839 3.10839 3.19732 3.19732 3.20639 Alpha virt. eigenvalues -- 3.27341 3.30819 3.30819 3.36583 3.39733 Alpha virt. eigenvalues -- 3.39733 3.51511 3.51511 3.52139 3.59306 Alpha virt. eigenvalues -- 3.63009 3.63009 3.80373 3.81410 3.81410 Alpha virt. eigenvalues -- 4.30018 4.31711 4.31711 4.34873 4.40585 Alpha virt. eigenvalues -- 4.40585 4.61413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Fe 25.328710 -0.834967 0.267823 -0.087292 0.267823 -0.087292 2 B -0.834967 8.357436 -1.136866 -0.058917 -1.136866 -0.058917 3 N 0.267823 -1.136866 8.023449 0.294535 0.354215 0.008218 4 N -0.087292 -0.058917 0.294535 6.866225 0.008230 -0.001196 5 N 0.267823 -1.136866 0.354215 0.008230 8.023449 0.294535 6 N -0.087292 -0.058917 0.008218 -0.001196 0.294535 6.866225 7 N 0.267823 -1.136866 0.354215 0.008218 0.354215 0.008230 8 N -0.087292 -0.058917 0.008230 -0.001196 0.008218 -0.001196 9 N 0.614844 -0.010561 0.002129 -0.007595 0.002129 -0.007595 10 C 0.180975 0.110393 -0.073272 -0.223913 -0.054085 0.001849 11 C -0.005839 -0.063027 0.115907 0.226089 0.002019 0.000192 12 H 0.001806 -0.051606 0.089012 -0.013964 0.006025 0.000070 13 C 0.005376 0.033860 -0.116611 -0.078267 -0.001231 -0.000187 14 H 0.002328 0.006666 -0.006877 -0.072912 -0.000399 0.000002 15 C 0.180975 0.110393 -0.054041 0.001849 -0.073272 -0.223913 16 C -0.005839 -0.063027 0.002020 0.000194 0.115907 0.226089 17 H 0.001806 -0.051606 0.006030 0.000070 0.089012 -0.013964 18 C 0.005376 0.033860 -0.001236 -0.000187 -0.116611 -0.078267 19 C 0.180975 0.110393 -0.054085 0.001849 -0.054041 0.001849 20 C -0.005839 -0.063027 0.002019 0.000192 0.002020 0.000194 21 H 0.001806 -0.051606 0.006025 0.000070 0.006030 0.000070 22 C 0.005376 0.033860 -0.001231 -0.000187 -0.001236 -0.000187 23 H 0.002328 0.006666 -0.000399 0.000002 -0.000399 0.000002 24 H 0.000665 -0.287061 0.099848 0.002256 0.099848 0.002256 25 H 0.024130 0.008333 0.000616 0.000088 0.000618 0.000088 26 H 0.024130 0.008333 -0.080651 0.122046 0.000616 0.000088 27 H 0.024130 0.008333 0.000618 0.000088 -0.080651 0.122046 28 H 0.002328 0.006666 -0.000399 0.000002 -0.006877 -0.072912 7 8 9 10 11 12 1 Fe 0.267823 -0.087292 0.614844 0.180975 -0.005839 0.001806 2 B -1.136866 -0.058917 -0.010561 0.110393 -0.063027 -0.051606 3 N 0.354215 0.008230 0.002129 -0.073272 0.115907 0.089012 4 N 0.008218 -0.001196 -0.007595 -0.223913 0.226089 -0.013964 5 N 0.354215 0.008218 0.002129 -0.054085 0.002019 0.006025 6 N 0.008230 -0.001196 -0.007595 0.001849 0.000192 0.000070 7 N 8.023449 0.294535 0.002129 -0.054041 0.002020 0.006030 8 N 0.294535 6.866225 -0.007595 0.001849 0.000194 0.000070 9 N 0.002129 -0.007595 6.762152 -0.010738 0.000146 0.000005 10 C -0.054041 0.001849 -0.010738 5.801187 -0.154571 0.023439 11 C 0.002020 0.000194 0.000146 -0.154571 5.488274 0.356339 12 H 0.006030 0.000070 0.000005 0.023439 0.356339 1.132488 13 C -0.001236 -0.000187 -0.000034 0.135946 -0.459443 -0.323848 14 H -0.000399 0.000002 0.000015 0.045912 -0.084373 0.014414 15 C -0.054085 0.001849 -0.010738 -0.084645 0.000527 -0.001468 16 C 0.002019 0.000192 0.000146 0.000505 0.000216 0.000580 17 H 0.006025 0.000070 0.000005 -0.001467 0.000578 0.000044 18 C -0.001231 -0.000187 -0.000034 0.001997 -0.000059 -0.000152 19 C -0.073272 -0.223913 -0.010738 -0.084645 0.000505 -0.001467 20 C 0.115907 0.226089 0.000146 0.000527 0.000216 0.000578 21 H 0.089012 -0.013964 0.000005 -0.001468 0.000580 0.000044 22 C -0.116611 -0.078267 -0.000034 0.002004 -0.000059 -0.000152 23 H -0.006877 -0.072912 0.000015 0.000095 -0.000026 0.000001 24 H 0.099848 0.002256 0.000005 -0.007809 0.037935 0.027504 25 H -0.080651 0.122046 0.003551 -0.004158 -0.000019 -0.000005 26 H 0.000618 0.000088 0.003551 -0.246623 -0.077245 0.010053 27 H 0.000616 0.000088 0.003551 -0.004170 -0.000019 -0.000005 28 H -0.000399 0.000002 0.000015 0.000095 -0.000026 0.000001 13 14 15 16 17 18 1 Fe 0.005376 0.002328 0.180975 -0.005839 0.001806 0.005376 2 B 0.033860 0.006666 0.110393 -0.063027 -0.051606 0.033860 3 N -0.116611 -0.006877 -0.054041 0.002020 0.006030 -0.001236 4 N -0.078267 -0.072912 0.001849 0.000194 0.000070 -0.000187 5 N -0.001231 -0.000399 -0.073272 0.115907 0.089012 -0.116611 6 N -0.000187 0.000002 -0.223913 0.226089 -0.013964 -0.078267 7 N -0.001236 -0.000399 -0.054085 0.002019 0.006025 -0.001231 8 N -0.000187 0.000002 0.001849 0.000192 0.000070 -0.000187 9 N -0.000034 0.000015 -0.010738 0.000146 0.000005 -0.000034 10 C 0.135946 0.045912 -0.084645 0.000505 -0.001467 0.001997 11 C -0.459443 -0.084373 0.000527 0.000216 0.000578 -0.000059 12 H -0.323848 0.014414 -0.001468 0.000580 0.000044 -0.000152 13 C 6.053689 0.410075 0.002004 -0.000059 -0.000152 -0.000029 14 H 0.410075 0.879472 0.000095 -0.000026 0.000001 0.000003 15 C 0.002004 0.000095 5.801187 -0.154571 0.023439 0.135946 16 C -0.000059 -0.000026 -0.154571 5.488274 0.356339 -0.459443 17 H -0.000152 0.000001 0.023439 0.356339 1.132488 -0.323848 18 C -0.000029 0.000003 0.135946 -0.459443 -0.323848 6.053689 19 C 0.001997 0.000095 -0.084645 0.000527 -0.001468 0.002004 20 C -0.000059 -0.000026 0.000505 0.000216 0.000580 -0.000059 21 H -0.000152 0.000001 -0.001467 0.000578 0.000044 -0.000152 22 C -0.000029 0.000003 0.001997 -0.000059 -0.000152 -0.000029 23 H 0.000003 -0.000000 0.000095 -0.000026 0.000001 0.000003 24 H -0.011116 -0.000181 -0.007809 0.037935 0.027504 -0.011116 25 H -0.000030 -0.000001 -0.004170 -0.000019 -0.000005 -0.000030 26 H -0.291060 -0.006932 -0.004158 -0.000019 -0.000005 -0.000030 27 H -0.000030 -0.000001 -0.246623 -0.077245 0.010053 -0.291060 28 H 0.000003 -0.000000 0.045912 -0.084373 0.014414 0.410075 19 20 21 22 23 24 1 Fe 0.180975 -0.005839 0.001806 0.005376 0.002328 0.000665 2 B 0.110393 -0.063027 -0.051606 0.033860 0.006666 -0.287061 3 N -0.054085 0.002019 0.006025 -0.001231 -0.000399 0.099848 4 N 0.001849 0.000192 0.000070 -0.000187 0.000002 0.002256 5 N -0.054041 0.002020 0.006030 -0.001236 -0.000399 0.099848 6 N 0.001849 0.000194 0.000070 -0.000187 0.000002 0.002256 7 N -0.073272 0.115907 0.089012 -0.116611 -0.006877 0.099848 8 N -0.223913 0.226089 -0.013964 -0.078267 -0.072912 0.002256 9 N -0.010738 0.000146 0.000005 -0.000034 0.000015 0.000005 10 C -0.084645 0.000527 -0.001468 0.002004 0.000095 -0.007809 11 C 0.000505 0.000216 0.000580 -0.000059 -0.000026 0.037935 12 H -0.001467 0.000578 0.000044 -0.000152 0.000001 0.027504 13 C 0.001997 -0.000059 -0.000152 -0.000029 0.000003 -0.011116 14 H 0.000095 -0.000026 0.000001 0.000003 -0.000000 -0.000181 15 C -0.084645 0.000505 -0.001467 0.001997 0.000095 -0.007809 16 C 0.000527 0.000216 0.000578 -0.000059 -0.000026 0.037935 17 H -0.001468 0.000580 0.000044 -0.000152 0.000001 0.027504 18 C 0.002004 -0.000059 -0.000152 -0.000029 0.000003 -0.011116 19 C 5.801187 -0.154571 0.023439 0.135946 0.045912 -0.007809 20 C -0.154571 5.488274 0.356339 -0.459443 -0.084373 0.037935 21 H 0.023439 0.356339 1.132488 -0.323848 0.014414 0.027504 22 C 0.135946 -0.459443 -0.323848 6.053689 0.410075 -0.011116 23 H 0.045912 -0.084373 0.014414 0.410075 0.879472 -0.000181 24 H -0.007809 0.037935 0.027504 -0.011116 -0.000181 0.857049 25 H -0.246623 -0.077245 0.010053 -0.291060 -0.006932 -0.000028 26 H -0.004170 -0.000019 -0.000005 -0.000030 -0.000001 -0.000028 27 H -0.004158 -0.000019 -0.000005 -0.000030 -0.000001 -0.000028 28 H 0.000095 -0.000026 0.000001 0.000003 -0.000000 -0.000181 25 26 27 28 1 Fe 0.024130 0.024130 0.024130 0.002328 2 B 0.008333 0.008333 0.008333 0.006666 3 N 0.000616 -0.080651 0.000618 -0.000399 4 N 0.000088 0.122046 0.000088 0.000002 5 N 0.000618 0.000616 -0.080651 -0.006877 6 N 0.000088 0.000088 0.122046 -0.072912 7 N -0.080651 0.000618 0.000616 -0.000399 8 N 0.122046 0.000088 0.000088 0.000002 9 N 0.003551 0.003551 0.003551 0.000015 10 C -0.004158 -0.246623 -0.004170 0.000095 11 C -0.000019 -0.077245 -0.000019 -0.000026 12 H -0.000005 0.010053 -0.000005 0.000001 13 C -0.000030 -0.291060 -0.000030 0.000003 14 H -0.000001 -0.006932 -0.000001 -0.000000 15 C -0.004170 -0.004158 -0.246623 0.045912 16 C -0.000019 -0.000019 -0.077245 -0.084373 17 H -0.000005 -0.000005 0.010053 0.014414 18 C -0.000030 -0.000030 -0.291060 0.410075 19 C -0.246623 -0.004170 -0.004158 0.000095 20 C -0.077245 -0.000019 -0.000019 -0.000026 21 H 0.010053 -0.000005 -0.000005 0.000001 22 C -0.291060 -0.000030 -0.000030 0.000003 23 H -0.006932 -0.000001 -0.000001 -0.000000 24 H -0.000028 -0.000028 -0.000028 -0.000181 25 H 2.137981 -0.000042 -0.000042 -0.000001 26 H -0.000042 2.137981 -0.000042 -0.000001 27 H -0.000042 -0.000042 2.137981 -0.006932 28 H -0.000001 -0.000001 -0.006932 0.879472 Mulliken charges: 1 1 Fe -0.277173 2 B 1.228647 3 N -1.109239 4 N 0.013625 5 N -1.109239 6 N 0.013625 7 N -1.109239 8 N 0.013625 9 N -0.328874 10 C 0.698833 11 C 0.612973 12 H -0.275835 13 C 0.640806 14 H -0.186953 15 C 0.698833 16 C 0.612973 17 H -0.275835 18 C 0.640806 19 C 0.698833 20 C 0.612973 21 H -0.275835 22 C 0.640806 23 H -0.186953 24 H -0.015882 25 H -0.596447 26 H -0.596447 27 H -0.596447 28 H -0.186953 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -0.277173 2 B 1.212765 3 N -1.109239 4 N -0.582823 5 N -1.109239 6 N -0.582823 7 N -1.109239 8 N -0.582823 9 N -0.328874 10 C 0.698833 11 C 0.337138 13 C 0.453853 15 C 0.698833 16 C 0.337138 18 C 0.453853 19 C 0.698833 20 C 0.337138 22 C 0.453853 Electronic spatial extent (au): = 3831.6655 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.4172 Tot= 2.4172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.9146 YY= -93.9146 ZZ= -115.5452 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2102 YY= 7.2102 ZZ= -14.4204 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0126 YYY= 65.0835 ZZZ= -10.1881 XYY= 0.0126 XXY= -65.0835 XXZ= 29.9350 XZZ= -0.0000 YZZ= 0.0000 YYZ= 29.9350 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1685.4179 YYYY= -1685.4179 ZZZZ= -1320.9998 XXXY= -0.0000 XXXZ= 0.0383 YYYX= -0.0000 YYYZ= 18.1477 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -561.8060 XXZZ= -473.4652 YYZZ= -473.4652 XXYZ= -18.1477 YYXZ= -0.0383 ZZXY= -0.0000 N-N= 1.696696069098D+03 E-N=-8.157484526393D+03 KE= 2.009188166703D+03 ******************************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 Analyzing the SCF density Job title: HAQLET Storage needed: 621182 in NPA, 826644 in NBO (1342173080 available) GSVD: LWork= 118762 too small for GESVD, short by 54083 words or 54083 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Fe 1 S Cor( 1S) 2.00000 -235.67358 2 Fe 1 S Cor( 2S) 1.99998 -49.22547 3 Fe 1 S Cor( 3S) 1.98466 -4.89735 4 Fe 1 S Val( 4S) 0.32422 0.26793 5 Fe 1 S Ryd( 5S) 0.00051 0.36214 6 Fe 1 px Cor( 2p) 1.99999 -25.95787 7 Fe 1 px Cor( 3p) 1.99809 -2.30618 8 Fe 1 px Val( 4p) 0.36402 0.27640 9 Fe 1 px Ryd( 5p) 0.00146 0.40867 10 Fe 1 py Cor( 2p) 1.99999 -25.95787 11 Fe 1 py Cor( 3p) 1.99809 -2.30618 12 Fe 1 py Val( 4p) 0.36402 0.27640 13 Fe 1 py Ryd( 5p) 0.00146 0.40867 14 Fe 1 pz Cor( 2p) 1.99998 -25.99148 15 Fe 1 pz Cor( 3p) 1.97624 -2.34288 16 Fe 1 pz Val( 4p) 0.25353 0.38780 17 Fe 1 pz Ryd( 5p) 0.00162 0.48477 18 Fe 1 dxy Val( 3d) 1.69217 -0.23076 19 Fe 1 dxy Ryd( 4d) 0.00075 1.42505 20 Fe 1 dxz Val( 3d) 1.19777 -0.19252 21 Fe 1 dxz Ryd( 4d) 0.00130 1.49446 22 Fe 1 dyz Val( 3d) 1.19777 -0.19252 23 Fe 1 dyz Ryd( 4d) 0.00130 1.49446 24 Fe 1 dx2y2 Val( 3d) 1.69217 -0.23076 25 Fe 1 dx2y2 Ryd( 4d) 0.00075 1.42505 26 Fe 1 dz2 Val( 3d) 1.22822 -0.24913 27 Fe 1 dz2 Ryd( 4d) 0.00083 1.62292 28 Fe 1 f(0) Ryd( 4f) 0.00044 4.45801 29 Fe 1 f(C1) Ryd( 4f) 0.00032 4.31189 30 Fe 1 f(S1) Ryd( 4f) 0.00032 4.31189 31 Fe 1 f(C2) Ryd( 4f) 0.00004 4.27434 32 Fe 1 f(S2) Ryd( 4f) 0.00004 4.27434 33 Fe 1 f(C3) Ryd( 4f) 0.00001 4.29460 34 Fe 1 f(S3) Ryd( 4f) 0.00003 4.30899 35 B 2 S Cor( 1S) 1.99902 -6.78299 36 B 2 S Val( 2S) 0.58185 0.16393 37 B 2 S Ryd( 4S) 0.00214 0.95760 38 B 2 S Ryd( 3S) 0.00033 0.53053 39 B 2 px Val( 2p) 0.41620 0.15051 40 B 2 px Ryd( 3p) 0.00196 0.74203 41 B 2 py Val( 2p) 0.41620 0.15051 42 B 2 py Ryd( 3p) 0.00196 0.74203 43 B 2 pz Val( 2p) 0.79567 0.17694 44 B 2 pz Ryd( 3p) 0.00408 0.82616 45 B 2 dxy Ryd( 3d) 0.00211 1.11963 46 B 2 dxy Ryd( 4d) 0.00113 1.24895 47 B 2 dxz Ryd( 3d) 0.00223 1.20660 48 B 2 dxz Ryd( 4d) 0.00054 1.24291 49 B 2 dyz Ryd( 3d) 0.00223 1.20660 50 B 2 dyz Ryd( 4d) 0.00054 1.24291 51 B 2 dx2y2 Ryd( 3d) 0.00211 1.11963 52 B 2 dx2y2 Ryd( 4d) 0.00113 1.24895 53 B 2 dz2 Ryd( 3d) 0.00039 1.31184 54 B 2 dz2 Ryd( 4d) 0.00015 1.42853 55 N 3 S Cor( 1S) 1.99928 -14.27899 56 N 3 S Val( 2S) 1.26122 -0.55364 57 N 3 S Ryd( 4S) 0.00082 1.39637 58 N 3 S Ryd( 3S) 0.00037 1.08807 59 N 3 px Val( 2p) 1.51537 -0.27808 60 N 3 px Ryd( 3p) 0.00178 1.20990 61 N 3 py Val( 2p) 1.49130 -0.32498 62 N 3 py Ryd( 3p) 0.00281 1.71260 63 N 3 pz Val( 2p) 1.37958 -0.29485 64 N 3 pz Ryd( 3p) 0.00197 1.53400 65 N 3 dxy Ryd( 3d) 0.00126 1.09077 66 N 3 dxy Ryd( 4d) 0.00048 2.69682 67 N 3 dxz Ryd( 3d) 0.00091 0.92405 68 N 3 dxz Ryd( 4d) 0.00044 2.61209 69 N 3 dyz Ryd( 3d) 0.00087 1.63358 70 N 3 dyz Ryd( 4d) 0.00069 2.88898 71 N 3 dx2y2 Ryd( 3d) 0.00206 1.41782 72 N 3 dx2y2 Ryd( 4d) 0.00021 2.92888 73 N 3 dz2 Ryd( 3d) 0.00174 1.57654 74 N 3 dz2 Ryd( 4d) 0.00055 2.89675 75 N 4 S Cor( 1S) 1.99924 -14.32907 76 N 4 S Val( 2S) 1.24750 -0.56184 77 N 4 S Ryd( 4S) 0.00070 1.37835 78 N 4 S Ryd( 3S) 0.00005 1.18897 79 N 4 px Val( 2p) 1.58709 -0.31466 80 N 4 px Ryd( 3p) 0.00121 1.10856 81 N 4 py Val( 2p) 1.36359 -0.30253 82 N 4 py Ryd( 3p) 0.00218 1.41752 83 N 4 pz Val( 2p) 1.39690 -0.29996 84 N 4 pz Ryd( 3p) 0.00220 1.55302 85 N 4 dxy Ryd( 3d) 0.00045 1.30346 86 N 4 dxy Ryd( 4d) 0.00014 2.02187 87 N 4 dxz Ryd( 3d) 0.00065 1.20967 88 N 4 dxz Ryd( 4d) 0.00009 2.06093 89 N 4 dyz Ryd( 4d) 0.00107 2.32725 90 N 4 dyz Ryd( 3d) 0.00074 1.91501 91 N 4 dx2y2 Ryd( 3d) 0.00216 1.58458 92 N 4 dx2y2 Ryd( 4d) 0.00011 2.24067 93 N 4 dz2 Ryd( 4d) 0.00165 2.24688 94 N 4 dz2 Ryd( 3d) 0.00078 2.04732 95 N 5 S Cor( 1S) 1.99928 -14.27899 96 N 5 S Val( 2S) 1.26122 -0.55364 97 N 5 S Ryd( 4S) 0.00082 1.39637 98 N 5 S Ryd( 3S) 0.00037 1.08807 99 N 5 px Val( 2p) 1.49730 -0.31326 100 N 5 px Ryd( 3p) 0.00255 1.58698 101 N 5 py Val( 2p) 1.50938 -0.28980 102 N 5 py Ryd( 3p) 0.00204 1.33552 103 N 5 pz Val( 2p) 1.37958 -0.29485 104 N 5 pz Ryd( 3p) 0.00197 1.53400 105 N 5 dxy Ryd( 3d) 0.00186 1.33600 106 N 5 dxy Ryd( 4d) 0.00028 2.87081 107 N 5 dxz Ryd( 3d) 0.00088 1.45630 108 N 5 dxz Ryd( 4d) 0.00062 2.81979 109 N 5 dyz Ryd( 3d) 0.00090 1.10133 110 N 5 dyz Ryd( 4d) 0.00050 2.68128 111 N 5 dx2y2 Ryd( 3d) 0.00146 1.17259 112 N 5 dx2y2 Ryd( 4d) 0.00041 2.75489 113 N 5 dz2 Ryd( 3d) 0.00174 1.57654 114 N 5 dz2 Ryd( 4d) 0.00055 2.89675 115 N 6 S Cor( 1S) 1.99924 -14.32907 116 N 6 S Val( 2S) 1.24750 -0.56184 117 N 6 S Ryd( 4S) 0.00070 1.37835 118 N 6 S Ryd( 3S) 0.00005 1.18897 119 N 6 px Val( 2p) 1.41945 -0.30556 120 N 6 px Ryd( 3p) 0.00194 1.34030 121 N 6 py Val( 2p) 1.53123 -0.31163 122 N 6 py Ryd( 3p) 0.00146 1.18579 123 N 6 pz Val( 2p) 1.39690 -0.29996 124 N 6 pz Ryd( 3p) 0.00220 1.55302 125 N 6 dxy Ryd( 3d) 0.00173 1.51431 126 N 6 dxy Ryd( 4d) 0.00012 2.18595 127 N 6 dxz Ryd( 4d) 0.00097 2.04790 128 N 6 dxz Ryd( 3d) 0.00058 1.95150 129 N 6 dyz Ryd( 3d) 0.00076 1.48902 130 N 6 dyz Ryd( 4d) 0.00025 2.02444 131 N 6 dx2y2 Ryd( 3d) 0.00088 1.37372 132 N 6 dx2y2 Ryd( 4d) 0.00013 2.07659 133 N 6 dz2 Ryd( 4d) 0.00165 2.24688 134 N 6 dz2 Ryd( 3d) 0.00078 2.04732 135 N 7 S Cor( 1S) 1.99928 -14.27899 136 N 7 S Val( 2S) 1.26122 -0.55364 137 N 7 S Ryd( 4S) 0.00082 1.39637 138 N 7 S Ryd( 3S) 0.00037 1.08807 139 N 7 px Val( 2p) 1.49735 -0.31325 140 N 7 px Ryd( 3p) 0.00255 1.58688 141 N 7 py Val( 2p) 1.50933 -0.28981 142 N 7 py Ryd( 3p) 0.00204 1.33562 143 N 7 pz Val( 2p) 1.37958 -0.29485 144 N 7 pz Ryd( 3p) 0.00197 1.53400 145 N 7 dxy Ryd( 3d) 0.00186 1.33612 146 N 7 dxy Ryd( 4d) 0.00028 2.87091 147 N 7 dxz Ryd( 3d) 0.00088 1.45609 148 N 7 dxz Ryd( 4d) 0.00062 2.81973 149 N 7 dyz Ryd( 3d) 0.00090 1.10154 150 N 7 dyz Ryd( 4d) 0.00050 2.68134 151 N 7 dx2y2 Ryd( 3d) 0.00146 1.17247 152 N 7 dx2y2 Ryd( 4d) 0.00041 2.75478 153 N 7 dz2 Ryd( 3d) 0.00174 1.57654 154 N 7 dz2 Ryd( 4d) 0.00055 2.89675 155 N 8 S Cor( 1S) 1.99924 -14.32907 156 N 8 S Val( 2S) 1.24750 -0.56184 157 N 8 S Ryd( 4S) 0.00070 1.37835 158 N 8 S Ryd( 3S) 0.00005 1.18897 159 N 8 px Val( 2p) 1.41948 -0.30557 160 N 8 px Ryd( 3p) 0.00194 1.34027 161 N 8 py Val( 2p) 1.53120 -0.31162 162 N 8 py Ryd( 3p) 0.00146 1.18581 163 N 8 pz Val( 2p) 1.39690 -0.29996 164 N 8 pz Ryd( 3p) 0.00220 1.55302 165 N 8 dxy Ryd( 3d) 0.00173 1.51428 166 N 8 dxy Ryd( 4d) 0.00012 2.18599 167 N 8 dxz Ryd( 4d) 0.00097 2.04781 168 N 8 dxz Ryd( 3d) 0.00058 1.95148 169 N 8 dyz Ryd( 3d) 0.00076 1.48911 170 N 8 dyz Ryd( 4d) 0.00025 2.02446 171 N 8 dx2y2 Ryd( 3d) 0.00088 1.37375 172 N 8 dx2y2 Ryd( 4d) 0.00013 2.07655 173 N 8 dz2 Ryd( 4d) 0.00165 2.24688 174 N 8 dz2 Ryd( 3d) 0.00078 2.04732 175 N 9 S Cor( 1S) 1.99985 -14.12813 176 N 9 S Val( 2S) 1.69390 -0.80328 177 N 9 S Ryd( 4S) 0.00037 1.48087 178 N 9 S Ryd( 3S) 0.00004 0.71319 179 N 9 px Val( 2p) 1.20882 -0.15362 180 N 9 px Ryd( 3p) 0.00046 1.08582 181 N 9 py Val( 2p) 1.20882 -0.15362 182 N 9 py Ryd( 3p) 0.00046 1.08582 183 N 9 pz Val( 2p) 0.90143 -0.18967 184 N 9 pz Ryd( 3p) 0.00078 1.12913 185 N 9 dxy Ryd( 4d) 0.00025 2.21077 186 N 9 dxy Ryd( 3d) 0.00026 1.21123 187 N 9 dxz Ryd( 4d) 0.00123 2.53926 188 N 9 dxz Ryd( 3d) 0.00015 1.16113 189 N 9 dyz Ryd( 4d) 0.00123 2.53926 190 N 9 dyz Ryd( 3d) 0.00015 1.16113 191 N 9 dx2y2 Ryd( 4d) 0.00025 2.21077 192 N 9 dx2y2 Ryd( 3d) 0.00026 1.21123 193 N 9 dz2 Ryd( 4d) 0.00202 2.57021 194 N 9 dz2 Ryd( 3d) 0.00014 1.28451 195 C 10 S Cor( 1S) 1.99879 -10.20661 196 C 10 S Val( 2S) 0.99104 -0.18980 197 C 10 S Ryd( 4S) 0.01126 0.95336 198 C 10 S Ryd( 3S) 0.00029 0.88041 199 C 10 px Val( 2p) 0.80044 -0.07821 200 C 10 px Ryd( 3p) 0.00405 0.79301 201 C 10 py Val( 2p) 0.90490 -0.01046 202 C 10 py Ryd( 3p) 0.01014 1.01072 203 C 10 pz Val( 2p) 0.91488 -0.00389 204 C 10 pz Ryd( 3p) 0.01116 0.94323 205 C 10 dxy Ryd( 3d) 0.00197 1.00487 206 C 10 dxy Ryd( 4d) 0.00087 2.16551 207 C 10 dxz Ryd( 3d) 0.00180 0.85955 208 C 10 dxz Ryd( 4d) 0.00130 2.09770 209 C 10 dyz Ryd( 3d) 0.00224 1.23776 210 C 10 dyz Ryd( 4d) 0.00033 2.50761 211 C 10 dx2y2 Ryd( 3d) 0.00068 1.00421 212 C 10 dx2y2 Ryd( 4d) 0.00115 2.39805 213 C 10 dz2 Ryd( 3d) 0.00137 1.04398 214 C 10 dz2 Ryd( 4d) 0.00190 2.50397 215 C 11 S Cor( 1S) 1.99903 -10.19603 216 C 11 S Val( 2S) 0.92505 -0.15825 217 C 11 S Ryd( 4S) 0.00180 0.93919 218 C 11 S Ryd( 3S) 0.00023 0.73979 219 C 11 px Val( 2p) 1.06147 -0.12521 220 C 11 px Ryd( 3p) 0.00234 0.74304 221 C 11 py Val( 2p) 0.86813 -0.00877 222 C 11 py Ryd( 3p) 0.00427 0.82742 223 C 11 pz Val( 2p) 1.16543 -0.06721 224 C 11 pz Ryd( 3p) 0.00420 1.14523 225 C 11 dxy Ryd( 4d) 0.00057 1.67277 226 C 11 dxy Ryd( 3d) 0.00041 1.12545 227 C 11 dxz Ryd( 4d) 0.00024 1.69748 228 C 11 dxz Ryd( 3d) 0.00036 1.05303 229 C 11 dyz Ryd( 4d) 0.00193 2.16209 230 C 11 dyz Ryd( 3d) 0.00023 1.21398 231 C 11 dx2y2 Ryd( 4d) 0.00076 1.78596 232 C 11 dx2y2 Ryd( 3d) 0.00019 1.29187 233 C 11 dz2 Ryd( 4d) 0.00061 2.25230 234 C 11 dz2 Ryd( 3d) 0.00017 1.17285 235 H 12 S Val( 1S) 0.75776 0.08507 236 H 12 S Ryd( 2S) 0.00055 0.70046 237 H 12 px Ryd( 2p) 0.00016 1.08869 238 H 12 px Ryd( 3p) 0.00018 1.44631 239 H 12 py Ryd( 2p) 0.00022 1.28686 240 H 12 py Ryd( 3p) 0.00022 1.66604 241 H 12 pz Ryd( 2p) 0.00117 1.26503 242 H 12 pz Ryd( 3p) 0.00021 2.03983 243 C 13 S Cor( 1S) 1.99908 -10.20285 244 C 13 S Val( 2S) 0.93620 -0.17528 245 C 13 S Ryd( 3S) 0.00143 0.80671 246 C 13 S Ryd( 4S) 0.00007 1.09606 247 C 13 px Val( 2p) 1.10700 -0.13567 248 C 13 px Ryd( 3p) 0.00308 0.72729 249 C 13 py Val( 2p) 1.16516 -0.07049 250 C 13 py Ryd( 3p) 0.00384 1.12343 251 C 13 pz Val( 2p) 0.86039 -0.02092 252 C 13 pz Ryd( 3p) 0.00525 0.76883 253 C 13 dxy Ryd( 4d) 0.00019 1.63789 254 C 13 dxy Ryd( 3d) 0.00020 1.04308 255 C 13 dxz Ryd( 4d) 0.00068 1.49299 256 C 13 dxz Ryd( 3d) 0.00021 1.14525 257 C 13 dyz Ryd( 4d) 0.00219 2.16314 258 C 13 dyz Ryd( 3d) 0.00018 1.17238 259 C 13 dx2y2 Ryd( 4d) 0.00093 1.73614 260 C 13 dx2y2 Ryd( 3d) 0.00031 1.28989 261 C 13 dz2 Ryd( 4d) 0.00045 1.94921 262 C 13 dz2 Ryd( 3d) 0.00023 1.21125 263 H 14 S Val( 1S) 0.75900 0.07201 264 H 14 S Ryd( 2S) 0.00031 0.63573 265 H 14 px Ryd( 2p) 0.00028 1.14825 266 H 14 px Ryd( 3p) 0.00014 1.33050 267 H 14 py Ryd( 2p) 0.00147 1.36054 268 H 14 py Ryd( 3p) 0.00019 1.85354 269 H 14 pz Ryd( 2p) 0.00019 1.29589 270 H 14 pz Ryd( 3p) 0.00032 1.53791 271 C 15 S Cor( 1S) 1.99879 -10.20661 272 C 15 S Val( 2S) 0.99104 -0.18980 273 C 15 S Ryd( 4S) 0.01126 0.95336 274 C 15 S Ryd( 3S) 0.00029 0.88041 275 C 15 px Val( 2p) 0.87882 -0.02741 276 C 15 px Ryd( 3p) 0.00861 0.95631 277 C 15 py Val( 2p) 0.82653 -0.06127 278 C 15 py Ryd( 3p) 0.00557 0.84742 279 C 15 pz Val( 2p) 0.91488 -0.00389 280 C 15 pz Ryd( 3p) 0.01116 0.94323 281 C 15 dxy Ryd( 3d) 0.00101 1.00438 282 C 15 dxy Ryd( 4d) 0.00108 2.33992 283 C 15 dxz Ryd( 3d) 0.00213 1.14320 284 C 15 dxz Ryd( 4d) 0.00057 2.40516 285 C 15 dyz Ryd( 3d) 0.00191 0.95411 286 C 15 dyz Ryd( 4d) 0.00106 2.20015 287 C 15 dx2y2 Ryd( 3d) 0.00165 1.00470 288 C 15 dx2y2 Ryd( 4d) 0.00094 2.22365 289 C 15 dz2 Ryd( 3d) 0.00137 1.04398 290 C 15 dz2 Ryd( 4d) 0.00190 2.50397 291 C 16 S Cor( 1S) 1.99903 -10.19603 292 C 16 S Val( 2S) 0.92505 -0.15825 293 C 16 S Ryd( 4S) 0.00180 0.93919 294 C 16 S Ryd( 3S) 0.00023 0.73979 295 C 16 px Val( 2p) 0.91643 -0.03786 296 C 16 px Ryd( 3p) 0.00379 0.80633 297 C 16 py Val( 2p) 1.01318 -0.09612 298 C 16 py Ryd( 3p) 0.00283 0.76413 299 C 16 pz Val( 2p) 1.16543 -0.06721 300 C 16 pz Ryd( 3p) 0.00420 1.14523 301 C 16 dxy Ryd( 4d) 0.00072 1.75766 302 C 16 dxy Ryd( 3d) 0.00025 1.25024 303 C 16 dxz Ryd( 4d) 0.00151 2.04595 304 C 16 dxz Ryd( 3d) 0.00026 1.17380 305 C 16 dyz Ryd( 4d) 0.00066 1.81362 306 C 16 dyz Ryd( 3d) 0.00033 1.09321 307 C 16 dx2y2 Ryd( 4d) 0.00062 1.70107 308 C 16 dx2y2 Ryd( 3d) 0.00036 1.16708 309 C 16 dz2 Ryd( 4d) 0.00061 2.25230 310 C 16 dz2 Ryd( 3d) 0.00017 1.17285 311 H 17 S Val( 1S) 0.75776 0.08507 312 H 17 S Ryd( 2S) 0.00055 0.70046 313 H 17 px Ryd( 2p) 0.00021 1.23733 314 H 17 px Ryd( 3p) 0.00021 1.61113 315 H 17 py Ryd( 2p) 0.00018 1.13822 316 H 17 py Ryd( 3p) 0.00019 1.50122 317 H 17 pz Ryd( 2p) 0.00117 1.26503 318 H 17 pz Ryd( 3p) 0.00021 2.03983 319 C 18 S Cor( 1S) 1.99908 -10.20285 320 C 18 S Val( 2S) 0.93620 -0.17528 321 C 18 S Ryd( 3S) 0.00143 0.80671 322 C 18 S Ryd( 4S) 0.00007 1.09606 323 C 18 px Val( 2p) 1.15061 -0.08677 324 C 18 px Ryd( 3p) 0.00365 1.02444 325 C 18 py Val( 2p) 1.12155 -0.11939 326 C 18 py Ryd( 3p) 0.00327 0.82628 327 C 18 pz Val( 2p) 0.86039 -0.02092 328 C 18 pz Ryd( 3p) 0.00525 0.76883 329 C 18 dxy Ryd( 4d) 0.00074 1.71156 330 C 18 dxy Ryd( 3d) 0.00028 1.22812 331 C 18 dxz Ryd( 4d) 0.00181 1.99563 332 C 18 dxz Ryd( 3d) 0.00019 1.16560 333 C 18 dyz Ryd( 4d) 0.00106 1.66050 334 C 18 dyz Ryd( 3d) 0.00020 1.15203 335 C 18 dx2y2 Ryd( 4d) 0.00038 1.66246 336 C 18 dx2y2 Ryd( 3d) 0.00023 1.10485 337 C 18 dz2 Ryd( 4d) 0.00045 1.94921 338 C 18 dz2 Ryd( 3d) 0.00023 1.21125 339 C 19 S Cor( 1S) 1.99879 -10.20661 340 C 19 S Val( 2S) 0.99104 -0.18980 341 C 19 S Ryd( 4S) 0.01126 0.95336 342 C 19 S Ryd( 3S) 0.00029 0.88041 343 C 19 px Val( 2p) 0.87876 -0.02739 344 C 19 px Ryd( 3p) 0.00861 0.95628 345 C 19 py Val( 2p) 0.82659 -0.06129 346 C 19 py Ryd( 3p) 0.00557 0.84746 347 C 19 pz Val( 2p) 0.91488 -0.00389 348 C 19 pz Ryd( 3p) 0.01116 0.94323 349 C 19 dxy Ryd( 3d) 0.00101 1.00437 350 C 19 dxy Ryd( 4d) 0.00108 2.33992 351 C 19 dxz Ryd( 3d) 0.00213 1.14321 352 C 19 dxz Ryd( 4d) 0.00057 2.40510 353 C 19 dyz Ryd( 3d) 0.00191 0.95409 354 C 19 dyz Ryd( 4d) 0.00106 2.20020 355 C 19 dx2y2 Ryd( 3d) 0.00165 1.00472 356 C 19 dx2y2 Ryd( 4d) 0.00094 2.22365 357 C 19 dz2 Ryd( 3d) 0.00137 1.04398 358 C 19 dz2 Ryd( 4d) 0.00190 2.50397 359 C 20 S Cor( 1S) 1.99903 -10.19603 360 C 20 S Val( 2S) 0.92505 -0.15825 361 C 20 S Ryd( 4S) 0.00180 0.93919 362 C 20 S Ryd( 3S) 0.00023 0.73979 363 C 20 px Val( 2p) 0.91650 -0.03790 364 C 20 px Ryd( 3p) 0.00379 0.80632 365 C 20 py Val( 2p) 1.01310 -0.09608 366 C 20 py Ryd( 3p) 0.00283 0.76414 367 C 20 pz Val( 2p) 1.16543 -0.06721 368 C 20 pz Ryd( 3p) 0.00420 1.14523 369 C 20 dxy Ryd( 4d) 0.00072 1.75766 370 C 20 dxy Ryd( 3d) 0.00025 1.25029 371 C 20 dxz Ryd( 4d) 0.00151 2.04592 372 C 20 dxz Ryd( 3d) 0.00026 1.17368 373 C 20 dyz Ryd( 4d) 0.00066 1.81365 374 C 20 dyz Ryd( 3d) 0.00033 1.09333 375 C 20 dx2y2 Ryd( 4d) 0.00062 1.70107 376 C 20 dx2y2 Ryd( 3d) 0.00036 1.16703 377 C 20 dz2 Ryd( 4d) 0.00061 2.25230 378 C 20 dz2 Ryd( 3d) 0.00017 1.17285 379 H 21 S Val( 1S) 0.75776 0.08507 380 H 21 S Ryd( 2S) 0.00055 0.70046 381 H 21 px Ryd( 2p) 0.00021 1.23731 382 H 21 px Ryd( 3p) 0.00021 1.61108 383 H 21 py Ryd( 2p) 0.00018 1.13824 384 H 21 py Ryd( 3p) 0.00019 1.50127 385 H 21 pz Ryd( 2p) 0.00117 1.26503 386 H 21 pz Ryd( 3p) 0.00021 2.03983 387 C 22 S Cor( 1S) 1.99908 -10.20285 388 C 22 S Val( 2S) 0.93620 -0.17528 389 C 22 S Ryd( 3S) 0.00143 0.80671 390 C 22 S Ryd( 4S) 0.00007 1.09606 391 C 22 px Val( 2p) 1.15064 -0.08680 392 C 22 px Ryd( 3p) 0.00365 1.02435 393 C 22 py Val( 2p) 1.12153 -0.11936 394 C 22 py Ryd( 3p) 0.00327 0.82637 395 C 22 pz Val( 2p) 0.86039 -0.02092 396 C 22 pz Ryd( 3p) 0.00525 0.76883 397 C 22 dxy Ryd( 4d) 0.00074 1.71159 398 C 22 dxy Ryd( 3d) 0.00028 1.22826 399 C 22 dxz Ryd( 4d) 0.00181 1.99557 400 C 22 dxz Ryd( 3d) 0.00019 1.16559 401 C 22 dyz Ryd( 4d) 0.00106 1.66055 402 C 22 dyz Ryd( 3d) 0.00020 1.15204 403 C 22 dx2y2 Ryd( 4d) 0.00038 1.66243 404 C 22 dx2y2 Ryd( 3d) 0.00023 1.10471 405 C 22 dz2 Ryd( 4d) 0.00045 1.94921 406 C 22 dz2 Ryd( 3d) 0.00023 1.21125 407 H 23 S Val( 1S) 0.75900 0.07201 408 H 23 S Ryd( 2S) 0.00031 0.63573 409 H 23 px Ryd( 2p) 0.00117 1.30744 410 H 23 px Ryd( 3p) 0.00017 1.72271 411 H 23 py Ryd( 2p) 0.00058 1.20134 412 H 23 py Ryd( 3p) 0.00015 1.46132 413 H 23 pz Ryd( 2p) 0.00019 1.29589 414 H 23 pz Ryd( 3p) 0.00032 1.53791 415 H 24 S Val( 1S) 1.05803 0.03001 416 H 24 S Ryd( 2S) 0.00123 0.80577 417 H 24 px Ryd( 2p) 0.00055 1.12857 418 H 24 px Ryd( 3p) 0.00004 1.66772 419 H 24 py Ryd( 2p) 0.00055 1.12857 420 H 24 py Ryd( 3p) 0.00004 1.66772 421 H 24 pz Ryd( 2p) 0.00138 1.35906 422 H 24 pz Ryd( 3p) 0.00030 2.07599 423 H 25 S Val( 1S) 0.55027 0.11590 424 H 25 S Ryd( 2S) 0.00055 1.08127 425 H 25 px Ryd( 3p) 0.00049 1.54239 426 H 25 px Ryd( 2p) 0.00051 1.19746 427 H 25 py Ryd( 3p) 0.00061 1.38732 428 H 25 py Ryd( 2p) 0.00020 1.20059 429 H 25 pz Ryd( 3p) 0.00169 1.68172 430 H 25 pz Ryd( 2p) 0.00032 1.31270 431 H 26 S Val( 1S) 0.55027 0.11590 432 H 26 S Ryd( 2S) 0.00055 1.08127 433 H 26 px Ryd( 3p) 0.00067 1.30976 434 H 26 px Ryd( 2p) 0.00004 1.20213 435 H 26 py Ryd( 3p) 0.00043 1.61994 436 H 26 py Ryd( 2p) 0.00067 1.19593 437 H 26 pz Ryd( 3p) 0.00169 1.68172 438 H 26 pz Ryd( 2p) 0.00032 1.31270 439 H 27 S Val( 1S) 0.55027 0.11590 440 H 27 S Ryd( 2S) 0.00055 1.08127 441 H 27 px Ryd( 3p) 0.00049 1.54240 442 H 27 px Ryd( 2p) 0.00051 1.19749 443 H 27 py Ryd( 3p) 0.00061 1.38730 444 H 27 py Ryd( 2p) 0.00020 1.20056 445 H 27 pz Ryd( 3p) 0.00169 1.68172 446 H 27 pz Ryd( 2p) 0.00032 1.31270 447 H 28 S Val( 1S) 0.75900 0.07201 448 H 28 S Ryd( 2S) 0.00031 0.63573 449 H 28 px Ryd( 2p) 0.00117 1.30748 450 H 28 px Ryd( 3p) 0.00017 1.72284 451 H 28 py Ryd( 2p) 0.00058 1.20130 452 H 28 py Ryd( 3p) 0.00015 1.46119 453 H 28 pz Ryd( 2p) 0.00019 1.29589 454 H 28 pz Ryd( 3p) 0.00032 1.53791 WARNING: 4 low occupancy (<1.9990e) core orbitals found on Fe 1 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 15 1 low occupancy (<1.9990e) core orbital found on C 19 WARNING: Population inversion found on atom B 2 Population inversion found on atom N 3 Population inversion found on atom N 4 Population inversion found on atom N 5 Population inversion found on atom N 6 Population inversion found on atom N 7 Population inversion found on atom N 8 Population inversion found on atom N 9 Population inversion found on atom C 10 Population inversion found on atom C 11 Population inversion found on atom H 12 Population inversion found on atom C 13 Population inversion found on atom H 14 Population inversion found on atom C 15 Population inversion found on atom C 16 Population inversion found on atom H 17 Population inversion found on atom C 18 Population inversion found on atom C 19 Population inversion found on atom C 20 Population inversion found on atom H 21 Population inversion found on atom C 22 Population inversion found on atom H 23 Population inversion found on atom H 25 Population inversion found on atom H 26 Population inversion found on atom H 27 Population inversion found on atom H 28 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Fe 1 -0.28209 17.95701 8.31390 0.01117 26.28209 B 2 0.76801 1.99902 2.20992 0.02305 4.23199 N 3 -0.66371 1.99928 5.64748 0.01695 7.66371 N 4 -0.60851 1.99924 5.59507 0.01420 7.60851 N 5 -0.66371 1.99928 5.64748 0.01695 7.66371 N 6 -0.60851 1.99924 5.59507 0.01420 7.60851 N 7 -0.66371 1.99928 5.64748 0.01695 7.66371 N 8 -0.60851 1.99924 5.59507 0.01420 7.60851 N 9 -0.02087 1.99985 5.01297 0.00805 7.02087 C 10 0.33943 1.99879 3.61126 0.05052 5.66057 C 11 -0.03743 1.99903 4.02008 0.01832 6.03743 H 12 0.23952 0.00000 0.75776 0.00272 0.76048 C 13 -0.08708 1.99908 4.06875 0.01924 6.08708 H 14 0.23811 0.00000 0.75900 0.00289 0.76189 C 15 0.33943 1.99879 3.61126 0.05052 5.66057 C 16 -0.03743 1.99903 4.02008 0.01832 6.03743 H 17 0.23952 0.00000 0.75776 0.00272 0.76048 C 18 -0.08708 1.99908 4.06875 0.01924 6.08708 C 19 0.33943 1.99879 3.61126 0.05052 5.66057 C 20 -0.03743 1.99903 4.02008 0.01832 6.03743 H 21 0.23952 0.00000 0.75776 0.00272 0.76048 C 22 -0.08708 1.99908 4.06875 0.01924 6.08708 H 23 0.23811 0.00000 0.75900 0.00289 0.76189 H 24 -0.06212 0.00000 1.05803 0.00409 1.06212 H 25 0.44536 0.00000 0.55027 0.00437 0.55464 H 26 0.44536 0.00000 0.55027 0.00437 0.55464 H 27 0.44536 0.00000 0.55027 0.00437 0.55464 H 28 0.23811 0.00000 0.75900 0.00289 0.76189 ======================================================================= * Total * -0.00000 51.94215 91.62385 0.43400 144.00000 Natural Population -------------------------------------------------------- Core 51.94215 ( 99.8887% of 52) Valence 91.62385 ( 99.5911% of 92) Natural Minimal Basis 143.56600 ( 99.6986% of 144) Natural Rydberg Basis 0.43400 ( 0.3014% of 144) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Fe 1 [core]4S( 0.32)3d( 7.01)4p( 0.98) B 2 [core]2S( 0.58)2p( 1.63)3p( 0.01)3d( 0.01) N 3 [core]2S( 1.26)2p( 4.39)3p( 0.01)3d( 0.01) N 4 [core]2S( 1.25)2p( 4.35)3p( 0.01) N 5 [core]2S( 1.26)2p( 4.39)3p( 0.01)3d( 0.01) N 6 [core]2S( 1.25)2p( 4.35)3p( 0.01) N 7 [core]2S( 1.26)2p( 4.39)3p( 0.01)3d( 0.01) N 8 [core]2S( 1.25)2p( 4.35)3p( 0.01) N 9 [core]2S( 1.69)2p( 3.32) C 10 [core]2S( 0.99)2p( 2.62)3p( 0.03)4S( 0.01)3d( 0.01)4d( 0.01) C 11 [core]2S( 0.93)2p( 3.10)3p( 0.01) H 12 1S( 0.76) C 13 [core]2S( 0.94)2p( 3.13)3p( 0.01) H 14 1S( 0.76) C 15 [core]2S( 0.99)2p( 2.62)3p( 0.03)4S( 0.01)3d( 0.01)4d( 0.01) C 16 [core]2S( 0.93)2p( 3.10)3p( 0.01) H 17 1S( 0.76) C 18 [core]2S( 0.94)2p( 3.13)3p( 0.01) C 19 [core]2S( 0.99)2p( 2.62)3p( 0.03)4S( 0.01)3d( 0.01)4d( 0.01) C 20 [core]2S( 0.93)2p( 3.10)3p( 0.01) H 21 1S( 0.76) C 22 [core]2S( 0.94)2p( 3.13)3p( 0.01) H 23 1S( 0.76) H 24 1S( 1.06) H 25 1S( 0.55) H 26 1S( 0.55) H 27 1S( 0.55) H 28 1S( 0.76) 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) 1.90 139.49028 4.50972 26 41 0 5 7 11 0.26 2(2) 1.90 139.49028 4.50972 26 41 0 5 7 11 0.26 3(1) 1.80 140.54466 3.45534 26 41 0 5 3 6 0.26 4(2) 1.80 139.99666 4.00334 26 41 0 5 3 6 0.68 5(3) 1.80 140.51452 3.48548 26 41 0 5 3 6 0.26 6(4) 1.80 140.54466 3.45534 26 41 0 5 3 6 0.26 7(1) 1.70 140.35490 3.64510 26 40 0 6 3 7 0.26 8(2) 1.70 139.80690 4.19310 26 40 0 6 3 7 0.68 9(3) 1.70 140.32475 3.67525 26 40 0 6 3 7 0.26 10(4) 1.70 140.35490 3.64510 26 40 0 6 3 7 0.26 11(1) 1.60 139.18439 4.81561 26 37 0 9 3 10 0.64 12(2) 1.60 139.18439 4.81561 26 37 0 9 3 10 0.64 13(1) 1.50 137.06817 6.93183 26 34 0 12 1 15 0.78 14(2) 1.50 138.14475 5.85525 26 34 0 12 0 10 0.64 15(3) 1.50 138.14475 5.85525 26 34 0 12 0 10 0.64 16(1) 1.80 140.54466 3.45534 26 41 0 5 3 6 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 4 low occupancy (<1.9990e) core orbitals found on Fe 1 1 low occupancy (<1.9990e) core orbital found on C 10 1 low occupancy (<1.9990e) core orbital found on C 15 1 low occupancy (<1.9990e) core orbital found on C 19 -------------------------------------------------------- Core 51.94219 ( 99.889% of 52) Valence Lewis 88.60247 ( 96.307% of 92) ================== ============================ Total Lewis 140.54466 ( 97.600% of 144) ----------------------------------------------------- Valence non-Lewis 3.21872 ( 2.235% of 144) Rydberg non-Lewis 0.23661 ( 0.164% of 144) ================== ============================ Total non-Lewis 3.45534 ( 2.400% of 144) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98150) BD ( 1)Fe 1 - N 9 ( 13.77%) 0.3711*Fe 1 s( 28.84%)p 2.33( 67.32%)d 0.13( 3.84%) f 0.00( 0.01%) 0.0000 0.0000 -0.0006 0.5364 -0.0258 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0003 0.8190 -0.0485 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1907 0.0449 0.0081 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0010 ( 86.23%) 0.9286* N 9 s( 99.76%)p 0.00( 0.22%)d 0.00( 0.02%) -0.0001 0.9988 0.0012 -0.0004 0.0000 -0.0000 0.0000 -0.0000 0.0469 0.0025 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0144 0.0057 2. (1.90891) BD ( 2)Fe 1 - N 9 ( 55.75%) 0.7467*Fe 1 s( 1.19%)p 7.19( 8.55%)d75.90( 90.24%) f 0.02( 0.03%) -0.0000 -0.0000 -0.0006 0.1090 -0.0009 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0013 -0.2923 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9499 -0.0098 0.0169 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0020 ( 44.25%) 0.6652* N 9 s( 0.24%)p99.99( 99.54%)d 0.95( 0.23%) 0.0000 0.0461 0.0148 -0.0039 0.0000 -0.0000 0.0000 -0.0000 -0.9974 0.0231 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0474 -0.0025 3. (1.89206) BD ( 3)Fe 1 - N 9 ( 37.23%) 0.6102*Fe 1 s( 0.00%)p 1.00( 44.77%)d 1.23( 55.19%) f 0.00( 0.04%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0003 0.6682 0.0350 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.2604 0.0084 0.6953 0.0249 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0210 0.0000 -0.0000 0.0028 -0.0000 -0.0000 ( 62.77%) 0.7923* N 9 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 -0.0000 0.0000 0.0000 0.9995 0.0029 0.0000 0.0000 -0.0000 0.0000 0.0054 0.0069 -0.0308 0.0082 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 4. (1.89206) BD ( 4)Fe 1 - N 9 ( 37.23%) 0.6102*Fe 1 s( 0.00%)p 1.00( 44.77%)d 1.23( 55.19%) f 0.00( 0.04%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0003 0.6682 0.0350 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6953 0.0249 0.2604 0.0084 0.0000 -0.0000 -0.0000 -0.0000 0.0210 0.0028 0.0000 -0.0000 0.0000 ( 62.77%) 0.7923* N 9 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9995 0.0029 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0308 0.0082 0.0054 0.0069 0.0000 0.0000 5. (1.90148) BD ( 1)Fe 1 - C 10 ( 26.60%) 0.5158*Fe 1 s( 23.31%)p 1.89( 44.05%)d 1.40( 32.63%) f 0.00( 0.01%) -0.0000 -0.0000 0.0005 0.4828 0.0085 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0006 0.6004 -0.0036 0.0000 0.0016 -0.2819 0.0218 -0.0000 0.0000 0.0000 -0.0000 -0.4634 -0.0146 -0.3018 -0.0056 -0.1421 0.0057 0.0047 -0.0000 0.0048 0.0059 -0.0000 -0.0000 -0.0048 ( 73.40%) 0.8567* C 10 s( 43.51%)p 1.30( 56.47%)d 0.00( 0.02%) -0.0004 0.6579 0.0478 -0.0003 -0.0001 0.0000 -0.5540 0.0554 0.5036 -0.0331 0.0000 -0.0000 0.0000 0.0000 -0.0039 0.0014 0.0017 0.0039 -0.0121 -0.0057 6. (1.90148) BD ( 1)Fe 1 - C 15 ( 26.60%) 0.5158*Fe 1 s( 23.31%)p 1.89( 44.05%)d 1.40( 32.63%) f 0.00( 0.01%) -0.0000 -0.0000 0.0005 0.4828 0.0085 -0.0000 -0.0005 -0.5200 0.0031 -0.0000 -0.0003 -0.3002 0.0018 0.0000 0.0016 -0.2819 0.0218 0.2614 0.0049 0.4013 0.0126 0.2317 0.0073 0.1509 0.0028 -0.1421 0.0057 0.0047 -0.0041 -0.0024 -0.0029 -0.0051 -0.0000 -0.0048 ( 73.40%) 0.8567* C 15 s( 43.51%)p 1.30( 56.47%)d 0.00( 0.02%) -0.0004 0.6579 0.0478 -0.0003 0.4798 -0.0480 0.2769 -0.0277 0.5036 -0.0331 -0.0015 -0.0034 0.0034 -0.0012 0.0020 -0.0007 -0.0009 -0.0020 -0.0121 -0.0057 7. (1.90148) BD ( 1)Fe 1 - C 19 ( 26.60%) 0.5158*Fe 1 s( 23.31%)p 1.89( 44.05%)d 1.40( 32.63%) f 0.00( 0.01%) -0.0000 -0.0000 0.0005 0.4828 0.0085 0.0000 0.0005 0.5200 -0.0031 -0.0000 -0.0003 -0.3002 0.0018 0.0000 0.0016 -0.2819 0.0218 -0.2614 -0.0049 -0.4013 -0.0126 0.2317 0.0073 0.1509 0.0028 -0.1421 0.0057 0.0047 0.0041 -0.0024 -0.0029 0.0051 -0.0000 -0.0048 ( 73.40%) 0.8567* C 19 s( 43.51%)p 1.30( 56.47%)d 0.00( 0.02%) -0.0004 0.6579 0.0478 -0.0003 -0.4797 0.0480 0.2771 -0.0277 0.5036 -0.0331 0.0015 0.0034 -0.0034 0.0012 0.0020 -0.0007 -0.0009 -0.0020 -0.0121 -0.0057 8. (1.96420) BD ( 1) B 2 - N 3 ( 20.28%) 0.4503* B 2 s( 22.54%)p 3.41( 76.92%)d 0.02( 0.54%) -0.0004 -0.4744 -0.0171 0.0049 -0.0001 0.0000 -0.8131 0.0173 -0.3281 -0.0129 -0.0000 -0.0000 -0.0000 -0.0000 -0.0490 -0.0092 0.0464 0.0257 0.0099 0.0042 ( 79.72%) 0.8929* N 3 s( 37.61%)p 1.66( 62.34%)d 0.00( 0.05%) 0.0000 -0.6132 -0.0070 -0.0065 0.0001 0.0000 0.7158 0.0329 0.3315 0.0023 -0.0000 -0.0000 0.0000 -0.0000 0.0114 -0.0073 0.0128 0.0057 0.0096 -0.0009 9. (1.96420) BD ( 1) B 2 - N 5 ( 20.28%) 0.4503* B 2 s( 22.54%)p 3.41( 76.92%)d 0.02( 0.54%) 0.0004 0.4744 0.0171 -0.0049 -0.7042 0.0149 -0.4064 0.0086 0.3281 0.0129 0.0402 0.0222 -0.0425 -0.0080 -0.0245 -0.0046 0.0232 0.0129 -0.0099 -0.0042 ( 79.72%) 0.8929* N 5 s( 37.61%)p 1.66( 62.34%)d 0.00( 0.05%) -0.0000 0.6132 0.0070 0.0065 0.6199 0.0285 0.3579 0.0164 -0.3315 -0.0023 0.0111 0.0049 0.0099 -0.0064 0.0057 -0.0037 0.0064 0.0028 -0.0096 0.0009 10. (1.96420) BD ( 1) B 2 - N 7 ( 20.28%) 0.4503* B 2 s( 22.54%)p 3.41( 76.92%)d 0.02( 0.54%) -0.0004 -0.4744 -0.0171 0.0049 -0.7041 0.0149 0.4067 -0.0086 -0.3281 -0.0129 0.0402 0.0223 -0.0425 -0.0080 0.0245 0.0046 -0.0232 -0.0128 0.0099 0.0042 ( 79.72%) 0.8929* N 7 s( 37.61%)p 1.66( 62.34%)d 0.00( 0.05%) 0.0000 -0.6132 -0.0070 -0.0065 0.6199 0.0285 -0.3580 -0.0164 0.3315 0.0023 0.0111 0.0049 0.0099 -0.0064 -0.0057 0.0037 -0.0064 -0.0028 0.0096 -0.0009 11. (1.97804) BD ( 1) B 2 - H 24 ( 46.59%) 0.6826* B 2 s( 32.50%)p 2.08( 67.50%)d 0.00( 0.01%) 0.0005 0.5695 -0.0234 0.0056 0.0000 -0.0000 -0.0000 0.0000 -0.8215 -0.0127 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0073 0.0030 ( 53.41%) 0.7308* H 24 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0008 0.0000 -0.0000 0.0000 0.0000 0.0319 0.0126 12. (1.97241) BD ( 1) N 3 - C 10 ( 65.10%) 0.8069* N 3 s( 30.96%)p 2.23( 68.89%)d 0.00( 0.15%) 0.0000 0.5564 -0.0022 -0.0059 -0.0001 0.0000 0.0940 0.0138 0.8245 -0.0122 0.0000 -0.0000 -0.0000 -0.0000 0.0104 0.0062 -0.0201 0.0021 0.0274 0.0149 ( 34.90%) 0.5907* C 10 s( 27.04%)p 2.69( 72.74%)d 0.01( 0.22%) -0.0008 0.5174 -0.0512 -0.0043 0.0001 0.0000 -0.1508 -0.0240 -0.8373 -0.0543 0.0000 0.0000 -0.0000 -0.0000 -0.0032 -0.0013 -0.0118 -0.0058 0.0042 0.0446 13. (1.86301) BD ( 2) N 3 - C 10 ( 75.42%) 0.8684* N 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 -0.0000 0.0000 0.9996 -0.0103 -0.0001 0.0000 0.0002 -0.0000 0.0114 0.0081 0.0187 0.0095 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 ( 24.58%) 0.4958* C 10 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) -0.0000 0.0000 -0.0000 -0.0000 0.9978 0.0379 -0.0000 -0.0000 0.0001 0.0000 -0.0012 0.0044 0.0339 -0.0427 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 14. (1.97739) BD ( 1) N 3 - C 11 ( 63.77%) 0.7985* N 3 s( 31.31%)p 2.19( 68.61%)d 0.00( 0.07%) 0.0001 0.5595 -0.0077 -0.0035 0.0002 -0.0000 0.6908 0.0030 -0.4564 0.0266 0.0000 0.0000 -0.0000 -0.0000 0.0013 -0.0106 -0.0231 -0.0078 -0.0027 -0.0033 ( 36.23%) 0.6019* C 11 s( 26.96%)p 2.70( 72.84%)d 0.01( 0.20%) -0.0002 0.5191 -0.0031 0.0107 -0.0002 -0.0000 -0.7832 -0.0407 0.3364 -0.0102 0.0000 -0.0000 -0.0000 -0.0000 -0.0354 0.0094 -0.0238 -0.0062 -0.0041 0.0066 15. (1.98181) BD ( 1) N 4 - C 10 ( 64.95%) 0.8059* N 4 s( 37.20%)p 1.68( 62.63%)d 0.00( 0.17%) -0.0000 -0.6099 0.0006 0.0019 0.0000 -0.0000 0.7904 -0.0038 0.0255 0.0284 0.0000 -0.0000 0.0000 -0.0000 -0.0172 -0.0020 0.0362 0.0051 0.0096 0.0018 ( 35.05%) 0.5920* C 10 s( 30.14%)p 2.31( 69.68%)d 0.01( 0.19%) 0.0008 -0.5425 0.0836 -0.0033 0.0000 0.0000 -0.8100 -0.0446 -0.1891 -0.0536 -0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 0.0090 0.0374 -0.0022 0.0194 16. (1.98078) BD ( 1) N 4 - C 13 ( 63.55%) 0.7972* N 4 s( 34.53%)p 1.89( 65.34%)d 0.00( 0.13%) 0.0002 0.5876 0.0030 -0.0009 0.0002 0.0000 0.4745 -0.0272 -0.6536 -0.0150 0.0000 0.0000 -0.0000 0.0000 -0.0162 -0.0044 -0.0071 -0.0013 0.0306 0.0014 ( 36.45%) 0.6037* C 13 s( 26.18%)p 2.81( 73.60%)d 0.01( 0.22%) -0.0002 0.5115 -0.0130 0.0021 -0.0002 -0.0000 -0.3282 0.0192 0.7908 0.0511 0.0000 0.0000 -0.0000 -0.0000 -0.0382 0.0077 -0.0085 -0.0119 0.0218 0.0029 17. (1.98842) BD ( 1) N 4 - H 26 ( 72.85%) 0.8535* N 4 s( 28.06%)p 2.56( 71.84%)d 0.00( 0.10%) 0.0002 0.5297 -0.0014 0.0028 -0.0001 0.0000 0.3844 -0.0043 0.7554 -0.0048 0.0000 -0.0000 0.0000 -0.0000 -0.0059 0.0211 0.0019 -0.0030 -0.0055 0.0218 ( 27.15%) 0.5211* H 26 s( 99.68%)p 0.00( 0.32%) 0.9984 -0.0037 0.0000 0.0000 -0.0196 -0.0068 -0.0504 -0.0135 18. (1.97241) BD ( 1) N 5 - C 15 ( 65.10%) 0.8069* N 5 s( 30.96%)p 2.23( 68.89%)d 0.00( 0.15%) 0.0000 0.5564 -0.0022 -0.0059 -0.0813 -0.0120 -0.0471 -0.0069 0.8245 -0.0122 0.0174 -0.0018 -0.0090 -0.0054 -0.0052 -0.0031 0.0101 -0.0011 0.0274 0.0149 ( 34.90%) 0.5907* C 15 s( 27.04%)p 2.69( 72.74%)d 0.01( 0.22%) -0.0008 0.5174 -0.0512 -0.0043 0.1306 0.0208 0.0755 0.0120 -0.8373 -0.0543 0.0102 0.0050 0.0028 0.0012 0.0016 0.0007 0.0059 0.0029 0.0042 0.0446 19. (1.86301) BD ( 2) N 5 - C 15 ( 75.42%) 0.8684* N 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 -0.0000 0.0000 -0.4997 0.0051 0.8658 -0.0089 0.0002 -0.0000 -0.0057 -0.0040 -0.0093 -0.0048 0.0162 0.0083 0.0099 0.0070 0.0000 0.0000 ( 24.58%) 0.4958* C 15 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) -0.0000 0.0000 -0.0000 -0.0000 -0.4989 -0.0189 0.8641 0.0328 0.0001 0.0000 0.0006 -0.0022 -0.0169 0.0214 0.0293 -0.0370 -0.0010 0.0038 0.0000 -0.0000 20. (1.97739) BD ( 1) N 5 - C 16 ( 63.77%) 0.7985* N 5 s( 31.31%)p 2.19( 68.61%)d 0.00( 0.07%) 0.0001 0.5595 -0.0077 -0.0035 -0.5983 -0.0026 -0.3452 -0.0015 -0.4564 0.0266 0.0200 0.0067 -0.0011 0.0092 -0.0006 0.0053 0.0116 0.0039 -0.0027 -0.0033 ( 36.23%) 0.6019* C 16 s( 26.96%)p 2.70( 72.84%)d 0.01( 0.20%) -0.0002 0.5191 -0.0031 0.0107 0.6784 0.0353 0.3915 0.0204 0.3364 -0.0102 0.0206 0.0054 0.0306 -0.0081 0.0177 -0.0047 0.0119 0.0031 -0.0041 0.0066 21. (1.98181) BD ( 1) N 6 - C 15 ( 64.95%) 0.8059* N 6 s( 37.20%)p 1.68( 62.63%)d 0.00( 0.17%) 0.0000 0.6099 -0.0006 -0.0019 0.6845 -0.0033 0.3952 -0.0019 -0.0255 -0.0284 0.0314 0.0044 -0.0149 -0.0018 -0.0086 -0.0010 0.0181 0.0026 -0.0096 -0.0018 ( 35.05%) 0.5920* C 15 s( 30.14%)p 2.31( 69.68%)d 0.01( 0.19%) -0.0008 0.5425 -0.0836 0.0033 -0.7015 -0.0386 -0.4050 -0.0223 0.1891 0.0536 0.0078 0.0324 0.0001 0.0003 0.0000 0.0002 0.0045 0.0187 0.0022 -0.0194 22. (1.98078) BD ( 1) N 6 - C 18 ( 63.55%) 0.7972* N 6 s( 34.53%)p 1.89( 65.34%)d 0.00( 0.13%) 0.0002 0.5876 0.0030 -0.0009 -0.4110 0.0236 -0.2371 0.0136 -0.6536 -0.0150 0.0061 0.0012 0.0141 0.0038 0.0081 0.0022 0.0036 0.0007 0.0306 0.0014 ( 36.45%) 0.6037* C 18 s( 26.18%)p 2.81( 73.60%)d 0.01( 0.22%) -0.0002 0.5115 -0.0130 0.0021 0.2843 -0.0166 0.1639 -0.0096 0.7908 0.0511 0.0074 0.0103 0.0331 -0.0067 0.0191 -0.0038 0.0043 0.0059 0.0218 0.0029 23. (1.98842) BD ( 1) N 6 - H 27 ( 72.85%) 0.8535* N 6 s( 28.06%)p 2.56( 71.84%)d 0.00( 0.10%) 0.0002 0.5297 -0.0014 0.0028 -0.3328 0.0037 -0.1923 0.0022 0.7554 -0.0048 -0.0016 0.0026 0.0051 -0.0183 0.0029 -0.0106 -0.0009 0.0015 -0.0055 0.0218 ( 27.15%) 0.5211* H 27 s( 99.68%)p 0.00( 0.32%) 0.9984 -0.0037 0.0170 0.0059 0.0098 0.0034 -0.0504 -0.0135 24. (1.97241) BD ( 1) N 7 - C 19 ( 65.10%) 0.8069* N 7 s( 30.96%)p 2.23( 68.89%)d 0.00( 0.15%) 0.0000 0.5564 -0.0022 -0.0059 0.0815 0.0120 -0.0469 -0.0069 0.8245 -0.0122 -0.0174 0.0018 0.0090 0.0054 -0.0052 -0.0031 0.0100 -0.0011 0.0274 0.0149 ( 34.90%) 0.5907* C 19 s( 27.04%)p 2.69( 72.74%)d 0.01( 0.22%) -0.0008 0.5174 -0.0512 -0.0043 -0.1307 -0.0208 0.0753 0.0120 -0.8373 -0.0543 -0.0102 -0.0050 -0.0028 -0.0012 0.0016 0.0007 0.0059 0.0029 0.0042 0.0446 25. (1.86301) BD ( 2) N 7 - C 19 ( 75.42%) 0.8684* N 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 0.0000 -0.0000 0.4999 -0.0051 0.8656 -0.0089 -0.0002 0.0000 0.0057 0.0040 0.0093 0.0048 0.0162 0.0083 0.0099 0.0070 -0.0000 -0.0000 ( 24.58%) 0.4958* C 19 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 -0.0000 0.0000 0.0000 0.4989 0.0189 0.8641 0.0328 -0.0001 -0.0000 -0.0006 0.0022 0.0169 -0.0214 0.0293 -0.0370 -0.0010 0.0038 -0.0000 0.0000 26. (1.97739) BD ( 1) N 7 - C 20 ( 63.77%) 0.7985* N 7 s( 31.31%)p 2.19( 68.61%)d 0.00( 0.07%) 0.0001 0.5595 -0.0077 -0.0035 0.5981 0.0026 -0.3455 -0.0015 -0.4564 0.0266 -0.0200 -0.0067 0.0011 -0.0092 -0.0006 0.0053 0.0116 0.0039 -0.0027 -0.0033 ( 36.23%) 0.6019* C 20 s( 26.96%)p 2.70( 72.84%)d 0.01( 0.20%) -0.0002 0.5191 -0.0031 0.0107 -0.6782 -0.0353 0.3918 0.0204 0.3364 -0.0102 -0.0206 -0.0054 -0.0306 0.0081 0.0177 -0.0047 0.0119 0.0031 -0.0041 0.0066 27. (1.98181) BD ( 1) N 8 - C 19 ( 64.95%) 0.8059* N 8 s( 37.20%)p 1.68( 62.63%)d 0.00( 0.17%) -0.0000 -0.6099 0.0006 0.0019 0.6845 -0.0033 -0.3952 0.0019 0.0255 0.0284 0.0314 0.0044 -0.0149 -0.0018 0.0086 0.0010 -0.0181 -0.0026 0.0096 0.0018 ( 35.05%) 0.5920* C 19 s( 30.14%)p 2.31( 69.68%)d 0.01( 0.19%) 0.0008 -0.5425 0.0836 -0.0033 -0.7015 -0.0386 0.4050 0.0223 -0.1891 -0.0536 0.0078 0.0324 0.0001 0.0003 -0.0000 -0.0002 -0.0045 -0.0187 -0.0022 0.0194 28. (1.98078) BD ( 1) N 8 - C 22 ( 63.55%) 0.7972* N 8 s( 34.53%)p 1.89( 65.34%)d 0.00( 0.13%) 0.0002 0.5876 0.0030 -0.0009 0.4109 -0.0236 -0.2374 0.0136 -0.6536 -0.0150 -0.0062 -0.0012 -0.0141 -0.0038 0.0081 0.0022 0.0035 0.0007 0.0306 0.0014 ( 36.45%) 0.6037* C 22 s( 26.18%)p 2.81( 73.60%)d 0.01( 0.22%) -0.0002 0.5115 -0.0130 0.0021 -0.2841 0.0166 0.1643 -0.0096 0.7908 0.0511 -0.0074 -0.0103 -0.0331 0.0067 0.0191 -0.0038 0.0042 0.0059 0.0218 0.0029 29. (1.98842) BD ( 1) N 8 - H 25 ( 72.85%) 0.8535* N 8 s( 28.06%)p 2.56( 71.84%)d 0.00( 0.10%) 0.0002 0.5297 -0.0014 0.0028 0.3329 -0.0037 -0.1921 0.0022 0.7554 -0.0048 0.0016 -0.0026 -0.0051 0.0183 0.0029 -0.0105 -0.0009 0.0015 -0.0055 0.0218 ( 27.15%) 0.5211* H 25 s( 99.68%)p 0.00( 0.32%) 0.9984 -0.0037 -0.0170 -0.0059 0.0098 0.0034 -0.0504 -0.0135 30. (1.98335) BD ( 1) C 11 - H 12 ( 62.09%) 0.7880* C 11 s( 35.41%)p 1.82( 64.58%)d 0.00( 0.01%) 0.0004 -0.5950 -0.0113 0.0052 -0.0002 -0.0000 -0.0496 -0.0034 0.8021 -0.0014 -0.0000 -0.0000 0.0000 0.0000 0.0009 0.0017 0.0003 0.0033 -0.0064 -0.0043 ( 37.91%) 0.6157* H 12 s( 99.85%)p 0.00( 0.15%) -0.9992 0.0008 0.0000 0.0000 0.0032 0.0017 -0.0387 -0.0046 31. (1.97884) BD ( 1) C 11 - C 13 ( 49.93%) 0.7066* C 11 s( 37.57%)p 1.66( 62.27%)d 0.00( 0.16%) 0.0000 0.6127 -0.0170 -0.0002 -0.0001 0.0000 0.6156 0.0260 0.4925 -0.0219 -0.0000 0.0000 -0.0000 0.0000 0.0293 -0.0068 -0.0154 0.0030 0.0207 0.0013 ( 50.07%) 0.7076* C 13 s( 38.07%)p 1.62( 61.76%)d 0.00( 0.17%) 0.0001 0.6169 -0.0091 0.0014 0.0001 0.0000 -0.5010 0.0204 -0.6043 -0.0331 -0.0000 0.0000 -0.0000 -0.0000 0.0309 -0.0073 -0.0248 -0.0017 0.0047 -0.0035 32. (1.91176) BD ( 2) C 11 - C 13 ( 48.61%) 0.6972* C 11 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 0.0000 -0.0000 0.9994 -0.0244 -0.0001 0.0000 0.0002 -0.0000 0.0154 0.0009 0.0139 0.0119 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 ( 51.39%) 0.7169* C 13 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 0.0000 0.0000 0.9993 -0.0307 -0.0001 0.0000 0.0003 -0.0000 -0.0129 -0.0089 -0.0172 -0.0036 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 33. (1.98552) BD ( 1) C 13 - H 14 ( 62.02%) 0.7875* C 13 s( 35.65%)p 1.80( 64.33%)d 0.00( 0.01%) -0.0002 0.5970 0.0104 -0.0024 0.0001 -0.0000 0.8003 0.0004 -0.0538 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0006 -0.0022 -0.0055 -0.0086 -0.0050 0.0013 ( 37.98%) 0.6163* H 14 s( 99.81%)p 0.00( 0.19%) 0.9990 -0.0014 -0.0000 -0.0000 -0.0433 -0.0026 0.0034 0.0018 34. (1.98335) BD ( 1) C 16 - H 17 ( 62.09%) 0.7880* C 16 s( 35.41%)p 1.82( 64.58%)d 0.00( 0.01%) 0.0004 -0.5950 -0.0113 0.0052 0.0430 0.0029 0.0246 0.0017 0.8021 -0.0014 -0.0002 -0.0028 -0.0008 -0.0015 -0.0005 -0.0009 -0.0001 -0.0016 -0.0064 -0.0043 ( 37.91%) 0.6157* H 17 s( 99.85%)p 0.00( 0.15%) -0.9992 0.0008 -0.0027 -0.0015 -0.0016 -0.0008 -0.0387 -0.0046 35. (1.97884) BD ( 1) C 16 - C 18 ( 49.93%) 0.7066* C 16 s( 37.57%)p 1.66( 62.27%)d 0.00( 0.16%) 0.0000 0.6127 -0.0170 -0.0002 -0.5331 -0.0225 -0.3078 -0.0130 0.4925 -0.0219 0.0134 -0.0026 -0.0254 0.0059 -0.0147 0.0034 0.0077 -0.0015 0.0207 0.0013 ( 50.07%) 0.7076* C 18 s( 38.07%)p 1.62( 61.76%)d 0.00( 0.17%) 0.0001 0.6169 -0.0091 0.0014 0.4338 -0.0177 0.2506 -0.0102 -0.6043 -0.0331 0.0215 0.0015 -0.0268 0.0063 -0.0155 0.0037 0.0124 0.0008 0.0047 -0.0035 36. (1.91176) BD ( 2) C 16 - C 18 ( 48.61%) 0.6972* C 16 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 -0.0000 0.0000 0.4996 -0.0122 -0.8656 0.0212 -0.0002 0.0000 0.0077 0.0005 0.0070 0.0060 -0.0121 -0.0103 -0.0133 -0.0008 -0.0000 -0.0000 ( 51.39%) 0.7169* C 18 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0000 -0.0000 0.4995 -0.0153 -0.8654 0.0266 -0.0003 0.0000 -0.0064 -0.0045 -0.0086 -0.0018 0.0149 0.0032 0.0111 0.0077 0.0000 0.0000 37. (1.98552) BD ( 1) C 18 - H 28 ( 62.02%) 0.7875* C 18 s( 35.65%)p 1.80( 64.33%)d 0.00( 0.01%) 0.0002 -0.5970 -0.0104 0.0024 0.6931 0.0003 0.4001 0.0002 0.0538 -0.0000 -0.0048 -0.0074 0.0006 -0.0019 0.0003 -0.0011 -0.0028 -0.0043 0.0050 -0.0013 ( 37.98%) 0.6163* H 28 s( 99.81%)p 0.00( 0.19%) -0.9990 0.0014 -0.0375 -0.0022 -0.0217 -0.0013 -0.0034 -0.0018 38. (1.98335) BD ( 1) C 20 - H 21 ( 62.09%) 0.7880* C 20 s( 35.41%)p 1.82( 64.58%)d 0.00( 0.01%) 0.0004 -0.5950 -0.0113 0.0052 -0.0428 -0.0029 0.0250 0.0017 0.8021 -0.0014 0.0002 0.0028 0.0008 0.0015 -0.0005 -0.0009 -0.0001 -0.0016 -0.0064 -0.0043 ( 37.91%) 0.6157* H 21 s( 99.85%)p 0.00( 0.15%) -0.9992 0.0008 0.0027 0.0015 -0.0016 -0.0008 -0.0387 -0.0046 39. (1.97884) BD ( 1) C 20 - C 22 ( 49.93%) 0.7066* C 20 s( 37.57%)p 1.66( 62.27%)d 0.00( 0.16%) 0.0000 0.6127 -0.0170 -0.0002 0.5331 0.0225 -0.3077 -0.0130 0.4925 -0.0219 -0.0134 0.0026 0.0254 -0.0059 -0.0146 0.0034 0.0077 -0.0015 0.0207 0.0013 ( 50.07%) 0.7076* C 22 s( 38.07%)p 1.62( 61.76%)d 0.00( 0.17%) 0.0001 0.6169 -0.0091 0.0014 -0.4339 0.0177 0.2504 -0.0102 -0.6043 -0.0331 -0.0215 -0.0015 0.0268 -0.0063 -0.0155 0.0037 0.0124 0.0008 0.0047 -0.0035 40. (1.91176) BD ( 2) C 20 - C 22 ( 48.61%) 0.6972* C 20 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 -0.0000 0.0000 0.4998 -0.0122 0.8655 -0.0212 -0.0002 0.0000 0.0077 0.0005 0.0070 0.0060 0.0121 0.0103 0.0133 0.0008 -0.0000 -0.0000 ( 51.39%) 0.7169* C 22 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0000 -0.0000 0.4997 -0.0153 0.8653 -0.0266 -0.0003 0.0000 -0.0064 -0.0045 -0.0086 -0.0018 -0.0149 -0.0032 -0.0111 -0.0077 0.0000 0.0000 41. (1.98552) BD ( 1) C 22 - H 23 ( 62.02%) 0.7875* C 22 s( 35.65%)p 1.80( 64.33%)d 0.00( 0.01%) -0.0002 0.5970 0.0104 -0.0024 0.6930 0.0003 -0.4002 -0.0002 -0.0538 0.0000 -0.0048 -0.0074 0.0005 -0.0019 -0.0003 0.0011 0.0027 0.0043 -0.0050 0.0013 ( 37.98%) 0.6163* H 23 s( 99.81%)p 0.00( 0.19%) 0.9990 -0.0014 -0.0375 -0.0022 0.0217 0.0013 0.0034 0.0018 42. (2.00000) CR ( 1)Fe 1 s(100.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -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 43. (1.99998) CR ( 2)Fe 1 s(100.00%) -0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 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 44. (1.98456) CR ( 3)Fe 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0007 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0009 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 45. (1.99999) CR ( 4)Fe 1 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 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 46. (1.99812) CR ( 5)Fe 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0011 -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 47. (1.99999) CR ( 6)Fe 1 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 48. (1.99812) CR ( 7)Fe 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0003 0.0000 0.0011 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 49. (1.99998) CR ( 8)Fe 1 s( 0.00%)p 1.00(100.00%) 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 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.97630) CR ( 9)Fe 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.0023 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -1.0000 -0.0020 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 51. (1.99902) CR ( 1) B 2 s(100.00%) 1.0000 -0.0008 -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 52. (1.99928) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 53. (1.99924) CR ( 1) N 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 54. (1.99928) CR ( 1) N 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 55. (1.99924) CR ( 1) N 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 0.0001 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 56. (1.99928) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 57. (1.99924) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 -0.0001 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 58. (1.99985) CR ( 1) N 9 s(100.00%) 1.0000 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 59. (1.99878) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0011 -0.0001 -0.0000 0.0000 0.0000 0.0004 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 60. (1.99904) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 61. (1.99909) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0002 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 62. (1.99878) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0011 -0.0001 -0.0000 -0.0003 -0.0000 -0.0002 -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 63. (1.99904) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99909) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99878) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0011 -0.0001 -0.0000 0.0003 0.0000 -0.0002 -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 66. (1.99904) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 -0.0000 0.0001 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.99909) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 0.0000 -0.0001 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 68. (1.85985) LP ( 1)Fe 1 s( 0.00%)p 1.00( 1.20%)d82.27( 98.80%) f 0.00( 0.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0009 0.1092 0.0094 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8914 -0.0152 -0.4393 0.0081 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0019 -0.0000 0.0000 0.0007 -0.0000 -0.0000 69. (1.85985) LP ( 2)Fe 1 s( 0.00%)p 1.00( 1.20%)d82.27( 98.80%) f 0.00( 0.00%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0009 0.1092 0.0094 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.4393 0.0081 0.8914 -0.0152 0.0000 -0.0000 -0.0000 0.0000 -0.0019 0.0007 -0.0000 -0.0000 0.0000 70. (1.58775) LP ( 1) N 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 0.0000 0.0000 0.9998 0.0105 -0.0000 -0.0000 0.0002 0.0000 -0.0121 0.0030 -0.0123 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 71. (1.58775) LP ( 1) N 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 0.0000 0.0000 -0.4999 -0.0053 0.8659 0.0091 0.0002 0.0000 0.0061 -0.0015 0.0061 -0.0000 -0.0106 0.0000 -0.0105 0.0026 -0.0000 -0.0000 72. (1.58775) LP ( 1) N 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 -0.0000 -0.0000 0.4999 0.0053 0.8658 0.0091 -0.0002 -0.0000 -0.0061 0.0015 -0.0061 0.0000 -0.0106 0.0000 -0.0105 0.0026 0.0000 0.0000 73. (0.00062) RY*( 1)Fe 1 s( 0.00%)p 1.00( 59.59%)d 0.67( 39.91%) f 0.01( 0.50%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0199 0.7717 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0239 0.2782 -0.0363 0.5656 0.0000 0.0001 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0544 0.0000 -0.0000 0.0449 0.0000 -0.0000 74. (0.00062) RY*( 2)Fe 1 s( 0.00%)p 1.00( 59.59%)d 0.67( 39.91%) f 0.01( 0.50%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0199 0.7717 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0001 -0.0363 0.5656 -0.0239 0.2782 0.0000 -0.0000 0.0000 -0.0000 0.0544 0.0449 0.0000 0.0000 -0.0000 75. (0.00030) RY*( 3)Fe 1 s( 6.39%)p 0.30( 1.92%)d14.09( 89.98%) f 0.27( 1.71%) -0.0000 -0.0000 0.0000 -0.0273 0.2513 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0340 -0.1344 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0045 0.9486 -0.1238 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0417 76. (0.00024) RY*( 4)Fe 1 s( 59.90%)p 0.04( 2.49%)d 0.02( 1.16%) f 0.61( 36.45%) -0.0000 -0.0000 0.0000 -0.0045 0.7739 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0364 0.1535 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0008 -0.1079 0.5974 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0872 77. (0.00019) RY*( 5)Fe 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.03%) f 9.71( 0.88%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 0.0046 -0.0298 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0047 -0.3975 0.0167 0.9121 -0.0000 0.0000 0.0000 0.0000 -0.0290 -0.0894 0.0000 -0.0000 -0.0000 78. (0.00019) RY*( 6)Fe 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.03%) f 9.71( 0.88%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0046 -0.0298 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0167 0.9121 -0.0047 -0.3975 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0290 -0.0000 -0.0000 -0.0894 -0.0000 0.0000 79. (0.00011) RY*( 7)Fe 1 s( 29.90%)p 0.73( 21.82%)d 0.28( 8.23%) f 1.34( 40.05%) 0.0000 0.0000 -0.0000 0.0212 0.5464 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0036 -0.4671 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0045 -0.2868 -0.6229 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.1122 80. (0.00006) RY*( 8)Fe 1 s( 0.00%)p 1.00( 18.25%)d 1.28( 23.37%) f 3.20( 58.38%) 81. (0.00006) RY*( 9)Fe 1 s( 0.00%)p 1.00( 18.25%)d 1.28( 23.37%) f 3.20( 58.38%) 82. (0.00004) RY*(10)Fe 1 s( 0.00%)p 1.00( 17.17%)d 1.96( 33.59%) f 2.87( 49.24%) 83. (0.00004) RY*(11)Fe 1 s( 0.00%)p 1.00( 17.17%)d 1.96( 33.59%) f 2.87( 49.24%) 84. (0.00002) RY*(12)Fe 1 s( 3.72%)p19.08( 70.97%)d 0.04( 0.13%) f 6.77( 25.18%) 85. (0.00000) RY*(13)Fe 1 s( 0.00%)p 1.00( 4.85%)d 0.87( 4.20%) f18.73( 90.95%) 86. (0.00000) RY*(14)Fe 1 s( 0.00%)p 1.00( 4.85%)d 0.87( 4.20%) f18.73( 90.95%) 87. (0.00001) RY*(15)Fe 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 88. (0.00000) RY*(16)Fe 1 s( 0.13%)p22.54( 2.96%)d 2.62( 0.34%) f99.99( 96.56%) 89. (0.00424) RY*( 1) B 2 s( 11.60%)p 7.55( 87.61%)d 0.07( 0.78%) -0.0000 0.0068 0.3218 0.1114 0.0000 -0.0000 -0.0000 -0.0000 0.0102 -0.9360 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0764 0.0447 90. (0.00275) RY*( 2) B 2 s( 0.00%)p 1.00( 25.08%)d 2.99( 74.92%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0002 0.0646 0.4966 -0.0000 -0.0000 0.0002 -0.0003 -0.0000 -0.0000 -0.6823 0.3549 0.0823 0.3886 0.0000 -0.0000 91. (0.00275) RY*( 3) B 2 s( 0.00%)p 1.00( 25.08%)d 2.99( 74.92%) 0.0000 0.0000 0.0000 -0.0000 0.0646 0.4966 -0.0000 -0.0002 0.0000 0.0000 0.0823 0.3886 -0.6823 0.3549 0.0000 0.0000 -0.0002 0.0003 -0.0000 -0.0000 92. (0.00176) RY*( 4) B 2 s( 0.00%)p 1.00( 60.36%)d 0.66( 39.64%) 0.0000 -0.0000 0.0000 -0.0000 0.0020 0.7769 -0.0000 -0.0002 -0.0000 0.0000 0.2615 -0.5015 0.2482 -0.1219 0.0001 -0.0001 -0.0003 -0.0003 -0.0000 0.0000 93. (0.00176) RY*( 5) B 2 s( 0.00%)p 1.00( 60.36%)d 0.66( 39.64%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0002 0.0020 0.7769 -0.0000 0.0000 0.0003 0.0003 -0.0001 0.0001 0.2482 -0.1219 0.2615 -0.5015 -0.0000 -0.0000 94. (0.00122) RY*( 6) B 2 s( 0.00%)p 1.00( 6.59%)d14.18( 93.41%) 0.0000 0.0000 -0.0000 0.0000 0.0561 -0.2505 -0.0000 -0.0003 0.0000 -0.0000 0.9559 0.1100 -0.0414 -0.0815 0.0000 0.0001 -0.0001 0.0002 0.0000 -0.0000 95. (0.00122) RY*( 7) B 2 s( 0.00%)p 1.00( 6.59%)d14.18( 93.41%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0003 0.0561 -0.2505 -0.0000 0.0000 0.0001 -0.0002 -0.0000 -0.0001 -0.0414 -0.0815 0.9559 0.1100 -0.0000 -0.0000 96. (0.00079) RY*( 8) B 2 s( 86.81%)p 0.12( 10.55%)d 0.03( 2.65%) 0.0000 -0.0123 0.9042 0.2244 0.0000 -0.0000 0.0000 -0.0000 -0.0372 0.3226 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1044 -0.1247 97. (0.00030) RY*( 9) B 2 s( 30.65%)p 0.03( 1.01%)d 2.23( 68.34%) -0.0000 0.0096 -0.2350 0.5012 0.0000 0.0000 -0.0000 -0.0000 0.0219 -0.0979 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6307 -0.5344 98. (0.00026) RY*(10) B 2 s( 0.00%)p 1.00( 6.52%)d14.33( 93.48%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0118 0.2552 0.0000 0.0000 -0.0000 -0.0002 0.0001 -0.0001 0.6530 0.1267 0.0259 0.7012 -0.0000 0.0000 99. (0.00026) RY*(11) B 2 s( 0.00%)p 1.00( 6.52%)d14.33( 93.48%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0118 0.2552 -0.0000 -0.0001 -0.0000 0.0000 0.0259 0.7012 0.6530 0.1267 -0.0001 0.0001 0.0000 0.0002 -0.0000 -0.0000 100. (0.00015) RY*(12) B 2 s( 70.69%)p 0.01( 0.97%)d 0.40( 28.34%) -0.0000 0.0010 -0.1464 0.8279 0.0000 0.0000 -0.0000 -0.0000 0.0065 0.0981 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.4163 0.3318 101. (0.00004) RY*(13) B 2 s( 0.00%)p 1.00( 2.24%)d43.60( 97.76%) 102. (0.00004) RY*(14) B 2 s( 0.00%)p 1.00( 2.24%)d43.60( 97.76%) 103. (0.00002) RY*(15) B 2 s( 0.13%)p 0.16( 0.02%)d99.99( 99.85%) 104. (0.00257) RY*( 1) N 3 s( 0.00%)p 1.00( 57.42%)d 0.74( 42.58%) -0.0000 0.0000 0.0005 -0.0001 -0.0161 -0.7576 -0.0000 0.0005 0.0000 0.0004 0.5787 -0.1620 0.2230 -0.1224 0.0000 -0.0003 0.0006 -0.0000 -0.0002 0.0001 105. (0.00230) RY*( 2) N 3 s( 21.23%)p 1.65( 35.13%)d 2.06( 43.64%) 0.0000 0.0186 0.4516 -0.0897 0.0000 0.0006 -0.0126 0.3683 0.0097 0.4641 -0.0009 0.0003 -0.0002 0.0001 0.0550 -0.3222 0.4878 0.0039 -0.2618 0.1519 106. (0.00136) RY*( 3) N 3 s( 2.12%)p19.63( 41.63%)d26.52( 56.25%) 0.0000 -0.0108 -0.0655 0.1296 -0.0000 0.0000 0.0129 -0.4329 0.0312 0.4772 0.0001 -0.0001 0.0001 0.0000 -0.3882 0.2709 -0.1597 0.1160 -0.4869 0.2496 107. (0.00067) RY*( 4) N 3 s( 0.00%)p 1.00( 6.91%)d13.48( 93.09%) -0.0000 0.0000 0.0001 -0.0000 0.0008 0.2628 0.0000 0.0000 -0.0000 -0.0000 0.3931 -0.5838 -0.2077 0.6264 -0.0001 -0.0002 0.0002 -0.0003 -0.0000 0.0002 108. (0.00044) RY*( 5) N 3 s( 7.31%)p 0.56( 4.11%)d12.12( 88.58%) -0.0000 0.0096 0.1426 0.2295 0.0000 0.0001 0.0167 -0.1643 0.0100 -0.1169 0.0001 0.0001 -0.0003 -0.0004 -0.7149 -0.0888 0.3931 -0.2767 0.2733 -0.2471 109. (0.00032) RY*( 6) N 3 s( 42.56%)p 1.17( 49.69%)d 0.18( 7.75%) 0.0000 0.0044 -0.4609 0.4617 0.0000 -0.0006 -0.0205 0.6814 -0.0075 0.1791 -0.0004 0.0002 -0.0009 0.0006 -0.2162 0.0885 -0.0750 0.1278 0.0157 -0.0280 110. (0.00028) RY*( 7) N 3 s( 15.65%)p 2.45( 38.39%)d 2.94( 45.96%) -0.0000 0.0131 0.3429 0.1968 -0.0000 0.0013 0.0219 0.1841 -0.0149 -0.5910 0.0005 -0.0006 0.0020 -0.0008 -0.0576 0.4508 0.1875 0.1793 -0.3015 0.3080 111. (0.00027) RY*( 8) N 3 s( 0.00%)p 1.00( 31.76%)d 2.15( 68.24%) -0.0000 0.0000 0.0014 -0.0004 0.0039 -0.5636 0.0001 -0.0004 -0.0000 -0.0018 -0.3836 0.1530 -0.5716 0.4302 -0.0002 0.0009 0.0002 0.0004 -0.0007 0.0010 112. (0.00023) RY*( 9) N 3 s( 0.00%)p 1.00( 2.32%)d42.16( 97.68%) -0.0000 0.0000 -0.0005 0.0012 -0.0142 -0.1515 0.0000 -0.0006 0.0000 0.0004 -0.4240 -0.1215 0.7519 0.4657 0.0005 -0.0003 0.0005 -0.0006 0.0002 -0.0007 113. (0.00018) RY*(10) N 3 s( 42.79%)p 0.21( 9.11%)d 1.12( 48.10%) -0.0000 0.0096 -0.0321 0.6533 0.0000 -0.0001 0.0098 -0.2910 0.0141 0.0784 0.0004 0.0000 -0.0016 -0.0006 0.5076 0.0597 0.3012 -0.0907 -0.1402 -0.3181 114. (0.00011) RY*(11) N 3 s( 34.70%)p 0.18( 6.35%)d 1.70( 58.95%) 0.0000 -0.0109 0.5851 0.0677 -0.0000 0.0001 -0.0032 0.1813 0.0054 0.1749 0.0002 0.0002 0.0002 0.0005 -0.0436 0.2511 -0.4891 0.0011 0.0114 -0.5340 115. (0.00006) RY*(12) N 3 s( 31.23%)p 0.06( 1.75%)d 2.15( 67.02%) 116. (0.00007) RY*(13) N 3 s( 0.00%)p 1.00( 1.66%)d59.19( 98.34%) 117. (0.00001) RY*(14) N 3 s( 2.40%)p 4.89( 11.75%)d35.74( 85.84%) 118. (0.00002) RY*(15) N 3 s( 0.12%)p18.79( 2.26%)d99.99( 97.62%) 119. (0.00212) RY*( 1) N 4 s( 17.87%)p 3.11( 55.54%)d 1.49( 26.59%) 0.0000 -0.0035 0.4214 0.0326 -0.0000 -0.0001 -0.0249 -0.7379 0.0100 -0.1014 0.0001 -0.0000 0.0002 -0.0000 -0.2977 -0.0568 0.3760 -0.0543 -0.1558 -0.0737 120. (0.00128) RY*( 2) N 4 s( 0.00%)p 1.00( 77.41%)d 0.29( 22.59%) -0.0000 0.0000 0.0000 -0.0001 -0.0013 0.8798 -0.0000 -0.0001 -0.0000 0.0006 0.2278 -0.0944 0.4026 0.0543 -0.0001 0.0000 -0.0000 -0.0001 0.0003 0.0001 121. (0.00101) RY*( 3) N 4 s( 5.96%)p14.26( 84.93%)d 1.53( 9.12%) -0.0000 0.0221 0.2349 -0.0622 -0.0000 -0.0005 -0.0220 0.0017 -0.0033 0.9213 -0.0002 0.0001 -0.0004 0.0000 -0.1058 0.0918 0.0302 -0.0692 0.2274 0.1189 122. (0.00053) RY*( 4) N 4 s( 45.33%)p 0.60( 27.20%)d 0.61( 27.48%) -0.0000 0.0136 0.6724 -0.0313 0.0000 0.0000 0.0166 0.5173 -0.0150 -0.0621 0.0000 0.0000 0.0005 -0.0001 0.0962 -0.1993 0.1257 -0.0858 -0.4345 0.1175 123. (0.00031) RY*( 5) N 4 s( 0.00%)p 1.00( 4.93%)d19.28( 95.07%) 0.0000 -0.0000 0.0002 0.0001 -0.0121 0.2217 0.0000 0.0001 -0.0000 -0.0002 -0.5816 -0.4884 -0.3386 0.5092 -0.0002 -0.0000 -0.0000 -0.0001 -0.0002 0.0002 124. (0.00025) RY*( 6) N 4 s( 0.00%)p 1.00( 11.24%)d 7.90( 88.76%) 0.0000 -0.0000 0.0002 0.0001 -0.0110 0.3351 0.0000 0.0001 0.0000 -0.0001 0.3050 0.3436 -0.8224 -0.0151 -0.0000 -0.0000 0.0001 0.0001 -0.0005 0.0000 125. (0.00016) RY*( 7) N 4 s( 2.66%)p 0.28( 0.74%)d36.35( 96.60%) 0.0000 -0.0157 0.0341 0.1586 0.0000 -0.0001 -0.0072 0.0477 -0.0105 -0.0707 0.0002 -0.0001 0.0002 -0.0002 -0.6140 0.2389 -0.3546 0.3700 -0.1819 0.4860 126. (0.00008) RY*( 8) N 4 s( 20.85%)p 0.24( 4.97%)d 3.56( 74.19%) 127. (0.00003) RY*( 9) N 4 s( 7.88%)p 0.28( 2.19%)d11.42( 89.93%) 128. (0.00004) RY*(10) N 4 s( 0.00%)p 1.00( 5.58%)d16.91( 94.42%) 129. (0.00004) RY*(11) N 4 s( 10.41%)p 0.10( 1.06%)d 8.50( 88.53%) 130. (0.00004) RY*(12) N 4 s( 4.65%)p 3.84( 17.88%)d16.65( 77.46%) 131. (0.00004) RY*(13) N 4 s( 20.72%)p 0.20( 4.14%)d 3.63( 75.14%) 132. (0.00001) RY*(14) N 4 s( 63.89%)p 0.02( 1.55%)d 0.54( 34.56%) 133. (0.00000) RY*(15) N 4 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 134. (0.00257) RY*( 1) N 5 s( 0.00%)p 1.00( 57.42%)d 0.74( 42.58%) 0.0000 0.0000 0.0005 -0.0001 0.0080 0.3783 -0.0139 -0.6563 0.0000 0.0004 -0.2899 0.0810 -0.1115 0.0615 0.1931 -0.1058 0.5009 -0.1403 -0.0002 0.0001 135. (0.00230) RY*( 2) N 5 s( 21.23%)p 1.65( 35.13%)d 2.06( 43.64%) 0.0000 0.0186 0.4516 -0.0897 0.0109 -0.3193 0.0063 -0.1836 0.0097 0.4641 -0.4220 -0.0035 -0.0476 0.2790 -0.0277 0.1612 -0.2447 -0.0017 -0.2618 0.1519 136. (0.00136) RY*( 3) N 5 s( 2.12%)p19.63( 41.63%)d26.52( 56.25%) 0.0000 -0.0108 -0.0655 0.1296 -0.0112 0.3749 -0.0065 0.2165 0.0312 0.4772 0.1382 -0.1004 0.3361 -0.2346 0.1942 -0.1354 0.0800 -0.0581 -0.4869 0.2496 137. (0.00067) RY*( 4) N 5 s( 0.00%)p 1.00( 6.91%)d13.48( 93.09%) 0.0000 -0.0000 -0.0001 0.0000 0.0004 0.1314 -0.0007 -0.2276 0.0000 0.0000 0.1968 -0.2922 -0.1039 0.3130 0.1798 -0.5426 -0.3403 0.5054 0.0000 -0.0002 138. (0.00044) RY*( 5) N 5 s( 7.31%)p 0.56( 4.11%)d12.12( 88.58%) -0.0000 0.0096 0.1426 0.2295 -0.0145 0.1422 -0.0084 0.0822 0.0100 -0.1169 -0.3405 0.2396 0.6193 0.0771 0.3571 0.0441 -0.1965 0.1385 0.2733 -0.2471 139. (0.00032) RY*( 6) N 5 s( 42.56%)p 1.17( 49.69%)d 0.18( 7.75%) 0.0000 0.0044 -0.4609 0.4617 0.0178 -0.5898 0.0103 -0.3412 -0.0075 0.1791 0.0652 -0.1107 0.1877 -0.0769 0.1073 -0.0438 0.0371 -0.0637 0.0157 -0.0280 140. (0.00028) RY*( 7) N 5 s( 15.65%)p 2.45( 38.39%)d 2.94( 45.96%) -0.0000 0.0131 0.3429 0.1968 -0.0189 -0.1601 -0.0110 -0.0910 -0.0149 -0.5910 -0.1626 -0.1550 0.0489 -0.3900 0.0305 -0.2261 -0.0933 -0.0902 -0.3015 0.3080 141. (0.00027) RY*( 8) N 5 s( 0.00%)p 1.00( 31.76%)d 2.15( 68.24%) -0.0000 0.0000 0.0014 -0.0004 -0.0020 0.2822 0.0034 -0.4879 -0.0000 -0.0018 0.1916 -0.0768 0.2860 -0.2159 -0.4949 0.3721 -0.3323 0.1323 -0.0007 0.0010 142. (0.00023) RY*( 9) N 5 s( 0.00%)p 1.00( 2.32%)d42.16( 97.68%) -0.0000 0.0000 -0.0005 0.0012 0.0071 0.0763 -0.0123 -0.1309 0.0000 0.0004 0.2116 0.0612 -0.3764 -0.2326 0.6509 0.4035 -0.3675 -0.1049 0.0002 -0.0007 143. (0.00018) RY*(10) N 5 s( 42.79%)p 0.21( 9.11%)d 1.12( 48.10%) -0.0000 0.0096 -0.0321 0.6533 -0.0085 0.2521 -0.0049 0.1454 0.0141 0.0784 -0.2611 0.0785 -0.4388 -0.0514 -0.2552 -0.0304 -0.1503 0.0453 -0.1402 -0.3181 144. (0.00011) RY*(11) N 5 s( 34.70%)p 0.18( 6.35%)d 1.70( 58.95%) 0.0000 -0.0109 0.5851 0.0677 0.0028 -0.1570 0.0016 -0.0906 0.0054 0.1749 0.4234 -0.0011 0.0376 -0.2177 0.0220 -0.1252 0.2447 -0.0004 0.0114 -0.5340 145. (0.00007) RY*(12) N 5 s( 7.56%)p 0.22( 1.68%)d12.00( 90.76%) 146. (0.00006) RY*(13) N 5 s( 23.67%)p 0.07( 1.73%)d 3.15( 74.61%) 147. (0.00002) RY*(14) N 5 s( 0.70%)p 6.24( 4.36%)d99.99( 94.94%) 148. (0.00001) RY*(15) N 5 s( 1.82%)p 5.29( 9.65%)d48.58( 88.53%) 149. (0.00212) RY*( 1) N 6 s( 17.87%)p 3.11( 55.54%)d 1.49( 26.59%) 0.0000 -0.0035 0.4214 0.0326 0.0215 0.6391 0.0124 0.3688 0.0100 -0.1014 -0.3256 0.0470 0.2577 0.0492 0.1490 0.0284 -0.1879 0.0271 -0.1558 -0.0737 150. (0.00128) RY*( 2) N 6 s( 0.00%)p 1.00( 77.41%)d 0.29( 22.59%) 0.0000 0.0000 0.0000 -0.0001 0.0007 -0.4398 -0.0011 0.7620 -0.0000 0.0006 -0.1139 0.0472 -0.2012 -0.0272 0.3487 0.0470 0.1973 -0.0817 0.0003 0.0001 151. (0.00101) RY*( 3) N 6 s( 5.96%)p14.26( 84.93%)d 1.53( 9.12%) -0.0000 0.0221 0.2349 -0.0622 0.0190 -0.0012 0.0110 -0.0013 -0.0033 0.9213 -0.0261 0.0599 0.0919 -0.0795 0.0525 -0.0459 -0.0153 0.0346 0.2274 0.1189 152. (0.00053) RY*( 4) N 6 s( 45.33%)p 0.60( 27.20%)d 0.61( 27.48%) -0.0000 0.0136 0.6724 -0.0313 -0.0144 -0.4480 -0.0083 -0.2586 -0.0150 -0.0621 -0.1089 0.0743 -0.0836 0.1726 -0.0477 0.0995 -0.0628 0.0429 -0.4345 0.1175 153. (0.00031) RY*( 5) N 6 s( 0.00%)p 1.00( 4.93%)d19.28( 95.07%) 0.0000 -0.0000 0.0002 0.0001 0.0060 -0.1109 -0.0105 0.1920 -0.0000 -0.0002 0.2908 0.2443 0.1695 -0.2546 -0.2931 0.4410 -0.5037 -0.4229 -0.0002 0.0002 154. (0.00025) RY*( 6) N 6 s( 0.00%)p 1.00( 11.24%)d 7.90( 88.76%) 0.0000 -0.0000 0.0002 0.0001 0.0055 -0.1676 -0.0095 0.2902 0.0000 -0.0001 -0.1526 -0.1718 0.4112 0.0075 -0.7122 -0.0130 0.2641 0.2975 -0.0005 0.0000 155. (0.00016) RY*( 7) N 6 s( 2.66%)p 0.28( 0.74%)d36.35( 96.60%) 0.0000 -0.0157 0.0341 0.1586 0.0062 -0.0413 0.0036 -0.0240 -0.0105 -0.0707 0.3070 -0.3204 0.5317 -0.2068 0.3071 -0.1196 0.1775 -0.1850 -0.1819 0.4860 156. (0.00008) RY*( 8) N 6 s( 20.85%)p 0.24( 4.97%)d 3.56( 74.19%) 157. (0.00004) RY*( 9) N 6 s( 8.15%)p 0.42( 3.39%)d10.85( 88.46%) 158. (0.00004) RY*(10) N 6 s( 3.31%)p 0.63( 2.07%)d28.61( 94.62%) 159. (0.00004) RY*(11) N 6 s( 2.66%)p 5.74( 15.24%)d30.92( 82.10%) 160. (0.00003) RY*(12) N 6 s( 10.68%)p 0.12( 1.33%)d 8.24( 87.99%) 161. (0.00004) RY*(13) N 6 s( 18.87%)p 0.47( 8.81%)d 3.83( 72.32%) 162. (0.00001) RY*(14) N 6 s( 63.73%)p 0.02( 1.55%)d 0.54( 34.72%) 163. (0.00000) RY*(15) N 6 s( 0.16%)p 5.54( 0.87%)d99.99( 98.98%) 164. (0.00257) RY*( 1) N 7 s( 0.00%)p 1.00( 57.42%)d 0.74( 42.58%) -0.0000 0.0000 0.0005 -0.0001 0.0080 0.3792 0.0139 0.6558 0.0000 0.0004 -0.2888 0.0810 -0.1115 0.0609 -0.1931 0.1061 -0.5015 0.1403 -0.0002 0.0001 165. (0.00230) RY*( 2) N 7 s( 21.23%)p 1.65( 35.13%)d 2.06( 43.64%) 0.0000 0.0186 0.4516 -0.0897 -0.0109 0.3187 0.0063 -0.1847 0.0097 0.4641 0.4229 0.0032 0.0478 -0.2791 -0.0274 0.1611 -0.2431 -0.0022 -0.2618 0.1519 166. (0.00136) RY*( 3) N 7 s( 2.12%)p19.63( 41.63%)d26.52( 56.25%) -0.0000 -0.0108 -0.0655 0.1296 0.0112 -0.3749 -0.0065 0.2165 0.0312 0.4772 -0.1384 0.1005 -0.3363 0.2346 0.1940 -0.1354 0.0797 -0.0579 -0.4869 0.2496 167. (0.00067) RY*( 4) N 7 s( 0.00%)p 1.00( 6.91%)d13.48( 93.09%) 0.0000 0.0000 0.0001 -0.0000 -0.0004 -0.1314 -0.0007 -0.2276 -0.0000 -0.0000 -0.1963 0.2916 0.1038 -0.3134 0.1799 -0.5424 -0.3406 0.5058 -0.0000 0.0002 168. (0.00044) RY*( 5) N 7 s( 7.31%)p 0.56( 4.11%)d12.12( 88.58%) -0.0000 0.0096 0.1426 0.2295 0.0145 -0.1423 -0.0084 0.0821 0.0100 -0.1169 0.3404 -0.2397 -0.6190 -0.0767 0.3578 0.0448 -0.1966 0.1382 0.2733 -0.2471 169. (0.00032) RY*( 6) N 7 s( 42.56%)p 1.17( 49.69%)d 0.18( 7.75%) 0.0000 0.0044 -0.4609 0.4617 -0.0178 0.5904 0.0103 -0.3402 -0.0075 0.1791 -0.0647 0.1106 -0.1867 0.0763 0.1089 -0.0447 0.0379 -0.0640 0.0157 -0.0280 170. (0.00028) RY*( 7) N 7 s( 15.65%)p 2.45( 38.39%)d 2.94( 45.96%) -0.0000 0.0131 0.3429 0.1968 0.0190 0.1588 -0.0109 -0.0932 -0.0149 -0.5910 0.1621 0.1556 -0.0509 0.3908 0.0271 -0.2247 -0.0942 -0.0891 -0.3015 0.3080 171. (0.00027) RY*( 8) N 7 s( 0.00%)p 1.00( 31.76%)d 2.15( 68.24%) -0.0000 0.0000 0.0014 -0.0004 -0.0019 0.2814 -0.0034 0.4883 -0.0000 -0.0018 0.1920 -0.0762 0.2856 -0.2143 0.4951 -0.3730 0.3321 -0.1327 -0.0007 0.0010 172. (0.00023) RY*( 9) N 7 s( 0.00%)p 1.00( 2.32%)d42.16( 97.68%) -0.0000 0.0000 -0.0005 0.0012 0.0071 0.0752 0.0123 0.1316 0.0000 0.0004 0.2124 0.0603 -0.3755 -0.2332 -0.6514 -0.4032 0.3670 0.1055 0.0002 -0.0007 173. (0.00018) RY*(10) N 7 s( 42.79%)p 0.21( 9.11%)d 1.12( 48.10%) -0.0000 0.0096 -0.0321 0.6533 0.0085 -0.2519 -0.0049 0.1456 0.0141 0.0784 0.2607 -0.0785 0.4404 0.0520 -0.2524 -0.0293 -0.1510 0.0453 -0.1402 -0.3181 174. (0.00011) RY*(11) N 7 s( 34.70%)p 0.18( 6.35%)d 1.70( 58.95%) -0.0000 -0.0109 0.5851 0.0677 -0.0028 0.1570 0.0016 -0.0907 0.0054 0.1749 -0.4237 0.0009 -0.0379 0.2173 0.0216 -0.1260 0.2443 -0.0007 0.0114 -0.5340 175. (0.00007) RY*(12) N 7 s( 7.54%)p 0.22( 1.68%)d12.04( 90.78%) 176. (0.00006) RY*(13) N 7 s( 23.69%)p 0.07( 1.73%)d 3.15( 74.58%) 177. (0.00002) RY*(14) N 7 s( 0.70%)p 6.24( 4.36%)d99.99( 94.94%) 178. (0.00001) RY*(15) N 7 s( 1.82%)p 5.29( 9.65%)d48.58( 88.53%) 179. (0.00212) RY*( 1) N 8 s( 17.87%)p 3.11( 55.54%)d 1.49( 26.59%) 0.0000 -0.0035 0.4214 0.0326 -0.0215 -0.6390 0.0124 0.3690 0.0100 -0.1014 0.3256 -0.0470 -0.2579 -0.0492 0.1487 0.0285 -0.1880 0.0272 -0.1558 -0.0737 180. (0.00128) RY*( 2) N 8 s( 0.00%)p 1.00( 77.41%)d 0.29( 22.59%) 0.0000 -0.0000 -0.0000 0.0001 -0.0006 0.4400 -0.0011 0.7619 0.0000 -0.0006 0.1140 -0.0472 0.2014 0.0271 0.3487 0.0471 0.1973 -0.0818 -0.0003 -0.0001 181. (0.00101) RY*( 3) N 8 s( 5.96%)p14.26( 84.93%)d 1.53( 9.12%) -0.0000 0.0221 0.2349 -0.0622 -0.0190 0.0017 0.0110 -0.0004 -0.0033 0.9213 0.0263 -0.0600 -0.0914 0.0795 0.0533 -0.0459 -0.0149 0.0346 0.2274 0.1189 182. (0.00053) RY*( 4) N 8 s( 45.33%)p 0.60( 27.20%)d 0.61( 27.48%) -0.0000 0.0136 0.6724 -0.0313 0.0144 0.4480 -0.0083 -0.2587 -0.0150 -0.0621 0.1089 -0.0743 0.0831 -0.1725 -0.0486 0.0998 -0.0629 0.0429 -0.4345 0.1175 183. (0.00031) RY*( 5) N 8 s( 0.00%)p 1.00( 4.93%)d19.28( 95.07%) -0.0000 -0.0000 0.0002 0.0001 0.0061 -0.1108 0.0105 -0.1920 -0.0000 -0.0002 0.2908 0.2441 0.1691 -0.2546 0.2934 -0.4409 0.5037 0.4230 -0.0002 0.0002 184. (0.00025) RY*( 6) N 8 s( 0.00%)p 1.00( 11.24%)d 7.90( 88.76%) -0.0000 -0.0000 0.0002 0.0001 0.0055 -0.1675 0.0095 -0.2902 0.0000 -0.0001 -0.1524 -0.1717 0.4112 0.0075 0.7122 0.0130 -0.2642 -0.2976 -0.0005 0.0000 185. (0.00016) RY*( 7) N 8 s( 2.66%)p 0.28( 0.74%)d36.35( 96.60%) 0.0000 -0.0157 0.0341 0.1586 -0.0063 0.0414 0.0036 -0.0238 -0.0105 -0.0707 -0.3072 0.3204 -0.5318 0.2070 0.3069 -0.1193 0.1771 -0.1849 -0.1819 0.4860 186. (0.00008) RY*( 8) N 8 s( 20.85%)p 0.24( 4.97%)d 3.56( 74.19%) 187. (0.00004) RY*( 9) N 8 s( 8.17%)p 0.42( 3.39%)d10.83( 88.44%) 188. (0.00004) RY*(10) N 8 s( 3.31%)p 0.63( 2.07%)d28.60( 94.62%) 189. (0.00004) RY*(11) N 8 s( 2.65%)p 5.75( 15.25%)d30.94( 82.10%) 190. (0.00003) RY*(12) N 8 s( 10.66%)p 0.12( 1.33%)d 8.26( 88.01%) 191. (0.00004) RY*(13) N 8 s( 18.87%)p 0.47( 8.81%)d 3.83( 72.32%) 192. (0.00001) RY*(14) N 8 s( 63.73%)p 0.02( 1.55%)d 0.54( 34.72%) 193. (0.00000) RY*(15) N 8 s( 0.16%)p 5.47( 0.87%)d99.99( 98.98%) 194. (0.00078) RY*( 1) N 9 s( 0.00%)p 1.00( 43.26%)d 1.31( 56.74%) -0.0000 -0.0000 0.0000 0.0000 0.0088 0.6577 0.0000 0.0000 0.0000 -0.0000 0.4107 0.3055 0.5296 0.1577 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 195. (0.00078) RY*( 2) N 9 s( 0.00%)p 1.00( 43.26%)d 1.31( 56.74%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0088 0.6577 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.5296 0.1577 0.4107 0.3055 0.0000 -0.0000 196. (0.00068) RY*( 3) N 9 s( 8.37%)p 8.65( 72.39%)d 2.30( 19.24%) 0.0000 0.0103 0.2318 0.1727 0.0000 -0.0000 0.0000 -0.0000 -0.0350 -0.8501 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.3997 -0.1807 197. (0.00035) RY*( 4) N 9 s( 0.00%)p 1.00( 19.80%)d 4.05( 80.20%) -0.0000 -0.0000 0.0000 -0.0000 -0.0107 -0.4448 -0.0000 -0.0001 0.0000 -0.0000 0.5251 0.6769 -0.1928 -0.1758 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 198. (0.00035) RY*( 5) N 9 s( 0.00%)p 1.00( 19.80%)d 4.05( 80.20%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0107 -0.4448 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.1928 -0.1758 0.5251 0.6769 0.0000 -0.0000 199. (0.00012) RY*( 6) N 9 s( 88.81%)p 0.12( 10.42%)d 0.01( 0.77%) -0.0000 -0.0015 0.9290 0.1580 -0.0000 -0.0000 0.0000 0.0000 0.0164 0.3224 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0865 0.0142 200. (0.00006) RY*( 7) N 9 s( 11.20%)p 1.07( 11.96%)d 6.86( 76.83%) 201. (0.00004) RY*( 8) N 9 s( 0.00%)p 1.00( 35.03%)d 1.85( 64.97%) 202. (0.00004) RY*( 9) N 9 s( 0.00%)p 1.00( 35.03%)d 1.85( 64.97%) 203. (0.00003) RY*(10) N 9 s( 12.40%)p 0.38( 4.75%)d 6.68( 82.85%) 204. (0.00001) RY*(11) N 9 s( 0.00%)p 1.00( 1.74%)d56.52( 98.26%) 205. (0.00000) RY*(12) N 9 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 206. (0.00000) RY*(13) N 9 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 207. (0.00001) RY*(14) N 9 s( 0.00%)p 1.00( 1.73%)d56.89( 98.27%) 208. (0.00001) RY*(15) N 9 s( 79.23%)p 0.01( 0.72%)d 0.25( 20.05%) 209. (0.00825) RY*( 1) C 10 s( 1.73%)p45.87( 79.39%)d10.90( 18.87%) -0.0000 -0.0356 -0.0393 0.1204 0.0000 0.0003 0.0477 0.3877 0.0154 -0.8007 -0.0001 0.0001 -0.0001 -0.0000 0.3933 -0.0830 -0.0223 -0.0134 0.1476 0.0685 210. (0.00527) RY*( 2) C 10 s( 0.00%)p 1.00( 84.64%)d 0.18( 15.36%) -0.0000 0.0000 -0.0001 -0.0000 -0.0537 0.9185 -0.0000 -0.0001 0.0000 0.0002 -0.1732 0.0748 0.1517 -0.3081 -0.0002 0.0000 -0.0001 0.0000 0.0001 -0.0000 211. (0.00379) RY*( 3) C 10 s( 19.81%)p 3.38( 66.89%)d 0.67( 13.30%) 0.0000 0.0518 0.4407 0.0350 -0.0000 0.0000 0.0755 -0.7406 0.0377 -0.3367 0.0000 -0.0001 -0.0000 -0.0000 -0.0129 0.0150 0.2257 0.1292 0.2261 0.1176 212. (0.00299) RY*( 4) C 10 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) -0.0000 -0.0000 0.0001 0.0001 -0.0280 -0.0421 0.0000 0.0001 -0.0000 -0.0000 0.6393 -0.4231 0.5620 -0.3062 0.0002 -0.0000 0.0000 0.0001 -0.0000 -0.0002 213. (0.00231) RY*( 5) C 10 s( 46.77%)p 0.27( 12.59%)d 0.87( 40.63%) 0.0000 0.0271 0.6828 0.0271 0.0000 0.0002 0.0485 0.2616 -0.0698 0.2242 -0.0004 0.0001 0.0003 0.0004 0.4129 -0.1032 0.1960 0.1928 -0.3667 -0.1229 214. (0.00183) RY*( 6) C 10 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0003 -0.0000 -0.0003 0.0112 0.0000 0.0001 -0.0000 0.0001 0.4896 0.2263 -0.6662 -0.5148 0.0003 0.0001 0.0001 0.0001 -0.0003 -0.0002 215. (0.00094) RY*( 7) C 10 s( 1.70%)p 8.84( 15.01%)d49.07( 83.30%) 0.0000 -0.0116 0.1056 0.0755 -0.0000 -0.0000 0.0362 0.2546 -0.0173 -0.2892 0.0001 0.0001 0.0000 -0.0000 -0.7423 -0.1440 0.4041 0.1092 -0.2864 -0.0634 216. (0.00065) RY*( 8) C 10 s( 10.75%)p 1.69( 18.13%)d 6.61( 71.12%) 0.0000 0.0007 0.2968 0.1393 0.0000 -0.0001 0.0020 0.3327 -0.0257 0.2645 0.0001 0.0000 -0.0002 -0.0000 -0.1754 -0.2362 0.0502 -0.0672 0.7316 0.2871 217. (0.00040) RY*( 9) C 10 s( 0.00%)p 1.00( 9.12%)d 9.96( 90.88%) -0.0000 0.0000 0.0001 0.0004 -0.0159 -0.3016 -0.0001 -0.0000 -0.0002 0.0000 -0.5656 -0.3617 -0.0209 -0.6764 0.0002 -0.0001 0.0010 -0.0014 0.0011 -0.0035 218. (0.00038) RY*(10) C 10 s( 0.75%)p 0.41( 0.30%)d99.99( 98.95%) 0.0000 0.0051 -0.0037 0.0864 0.0001 0.0012 -0.0294 -0.0301 -0.0353 0.0040 0.0022 0.0014 -0.0000 0.0029 0.0585 -0.0000 0.2868 -0.3806 0.2793 -0.8252 219. (0.00028) RY*(11) C 10 s( 16.35%)p 0.15( 2.53%)d 4.96( 81.12%) -0.0000 -0.0008 -0.2129 0.3438 -0.0000 -0.0001 -0.0159 0.1010 0.0006 0.1218 -0.0002 0.0000 0.0001 -0.0001 0.1352 0.6513 0.5263 0.2435 0.1015 0.1489 220. (0.00014) RY*(12) C 10 s( 17.88%)p 0.23( 4.03%)d 4.37( 78.10%) 0.0000 -0.0017 0.4225 -0.0172 -0.0000 -0.0003 0.0348 0.1445 -0.0253 -0.1325 -0.0000 0.0010 0.0006 -0.0003 -0.2506 0.6723 -0.4631 -0.2098 0.0164 -0.0862 221. (0.00012) RY*(13) C 10 s( 0.00%)p 1.00( 6.26%)d14.96( 93.74%) 0.0000 -0.0000 0.0006 0.0004 0.0224 0.2493 0.0000 0.0002 -0.0000 -0.0001 0.0401 -0.7958 -0.4644 0.2947 -0.0003 0.0009 -0.0007 -0.0002 -0.0002 0.0000 222. (0.00010) RY*(14) C 10 s( 83.11%)p 0.03( 2.09%)d 0.18( 14.80%) 223. (0.00002) RY*(15) C 10 s( 0.45%)p 0.33( 0.15%)d99.99( 99.40%) 224. (0.00395) RY*( 1) C 11 s( 1.95%)p48.66( 94.95%)d 1.59( 3.09%) -0.0000 -0.0145 0.1036 -0.0926 -0.0000 -0.0000 0.0109 -0.2460 -0.0115 -0.9428 0.0000 0.0001 0.0000 -0.0001 -0.0298 0.1025 0.0533 -0.0814 -0.0989 -0.0174 225. (0.00288) RY*( 2) C 11 s( 21.28%)p 3.45( 73.52%)d 0.24( 5.20%) 0.0000 0.0065 0.4608 0.0215 -0.0000 0.0001 -0.0452 0.8410 0.0112 -0.1605 -0.0000 0.0000 0.0001 -0.0000 0.1496 -0.0184 0.1578 -0.0360 -0.0553 -0.0030 226. (0.00219) RY*( 3) C 11 s( 0.00%)p 1.00( 72.98%)d 0.37( 27.02%) -0.0000 -0.0000 -0.0000 0.0000 0.0225 0.8540 -0.0000 -0.0001 0.0000 -0.0000 -0.2657 -0.3724 -0.0055 0.2467 -0.0001 -0.0001 -0.0001 -0.0002 -0.0000 0.0001 227. (0.00114) RY*( 4) C 11 s( 65.27%)p 0.36( 23.40%)d 0.17( 11.34%) -0.0000 0.0105 0.8007 0.1071 0.0000 0.0000 0.0357 -0.4245 0.0189 0.2284 0.0001 0.0000 0.0001 -0.0001 -0.0549 0.0358 0.1106 -0.1138 -0.2106 0.1988 228. (0.00059) RY*( 5) C 11 s( 0.00%)p 1.00( 19.42%)d 4.15( 80.58%) -0.0000 -0.0000 -0.0001 -0.0001 -0.0002 0.4407 0.0000 0.0000 -0.0000 0.0000 0.7989 0.3988 -0.0657 -0.0645 0.0001 0.0002 0.0001 0.0002 0.0001 -0.0000 229. (0.00030) RY*( 6) C 11 s( 7.29%)p 0.19( 1.39%)d12.52( 91.32%) -0.0000 -0.0119 0.2172 -0.1599 0.0000 -0.0001 0.0213 0.1116 -0.0028 -0.0318 0.0001 -0.0003 -0.0003 0.0002 -0.5428 0.3042 -0.4970 0.4794 0.2144 0.0562 230. (0.00018) RY*( 7) C 11 s( 13.64%)p 0.10( 1.41%)d 6.23( 84.96%) -0.0000 0.0019 -0.1538 0.3358 0.0000 -0.0000 0.0137 0.0740 0.0020 -0.0916 -0.0000 0.0001 -0.0001 -0.0000 -0.5118 -0.3170 0.4331 0.1357 0.0699 0.5257 231. (0.00006) RY*( 8) C 11 s( 22.35%)p 0.06( 1.30%)d 3.42( 76.35%) 232. (0.00005) RY*( 9) C 11 s( 0.00%)p 1.00( 4.55%)d20.96( 95.45%) 233. (0.00003) RY*(10) C 11 s( 38.19%)p 0.02( 0.64%)d 1.60( 61.17%) 234. (0.00004) RY*(11) C 11 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 235. (0.00001) RY*(12) C 11 s( 0.00%)p 1.00( 2.93%)d33.18( 97.07%) 236. (0.00002) RY*(13) C 11 s( 5.42%)p 0.40( 2.16%)d17.05( 92.42%) 237. (0.00001) RY*(14) C 11 s( 18.45%)p 0.05( 0.92%)d 4.37( 80.63%) 238. (0.00001) RY*(15) C 11 s( 6.21%)p 0.10( 0.62%)d15.01( 93.17%) 239. (0.00062) RY*( 1) H 12 s( 68.12%)p 0.47( 31.88%) 0.0053 0.8253 -0.0000 -0.0000 -0.3874 0.2794 -0.1698 0.2486 240. (0.00042) RY*( 2) H 12 s( 30.21%)p 2.31( 69.79%) -0.0049 0.5497 -0.0001 -0.0001 0.4337 -0.5869 0.1893 -0.3597 241. (0.00029) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) -0.0000 0.0001 0.6872 0.7264 -0.0000 -0.0001 0.0002 0.0001 242. (0.00016) RY*( 4) H 12 s( 0.03%)p99.99( 99.97%) 0.0129 -0.0121 0.0002 -0.0002 0.4274 -0.2889 -0.4002 0.7573 243. (0.00005) RY*( 5) H 12 s( 0.00%)p 1.00(100.00%) 244. (0.00002) RY*( 6) H 12 s( 0.21%)p99.99( 99.79%) 245. (0.00002) RY*( 7) H 12 s( 1.58%)p62.46( 98.42%) 246. (0.00380) RY*( 1) C 13 s( 10.94%)p 7.49( 81.89%)d 0.66( 7.18%) -0.0000 -0.0141 0.3215 0.0761 -0.0000 0.0000 0.0070 0.8951 -0.0130 0.1319 0.0000 -0.0001 0.0000 -0.0001 -0.0367 0.1063 0.1604 0.0730 -0.0294 0.1649 247. (0.00254) RY*( 2) C 13 s( 3.72%)p24.53( 91.26%)d 1.35( 5.02%) 0.0000 0.0084 0.1924 0.0106 -0.0000 0.0002 -0.0039 0.0608 0.0691 -0.9509 -0.0000 0.0000 0.0000 -0.0000 0.1824 -0.0404 0.0694 0.0546 -0.0849 0.0163 248. (0.00208) RY*( 3) C 13 s( 0.00%)p 1.00( 87.80%)d 0.14( 12.20%) -0.0000 -0.0000 -0.0001 0.0000 0.0314 0.9365 0.0000 0.0000 0.0000 0.0001 -0.0252 -0.1844 0.2301 0.1856 -0.0000 -0.0001 -0.0002 0.0000 0.0001 0.0001 249. (0.00100) RY*( 4) C 13 s( 66.00%)p 0.25( 16.82%)d 0.26( 17.18%) -0.0000 0.0194 0.8115 -0.0346 0.0000 0.0002 -0.0255 -0.3719 -0.0068 0.1708 -0.0001 0.0000 -0.0001 -0.0001 0.0284 -0.0304 0.3598 -0.1758 -0.0798 0.0579 250. (0.00072) RY*( 5) C 13 s( 0.00%)p 1.00( 9.60%)d 9.42( 90.40%) -0.0000 0.0000 0.0002 -0.0001 0.0064 -0.3097 -0.0000 -0.0001 0.0000 -0.0001 0.0628 -0.0995 0.8396 0.4305 -0.0000 -0.0000 -0.0001 -0.0002 0.0003 0.0002 251. (0.00029) RY*( 6) C 13 s( 11.99%)p 0.09( 1.04%)d 7.25( 86.97%) -0.0000 -0.0087 0.3357 -0.0845 0.0000 0.0000 0.0034 0.0368 -0.0170 -0.0938 0.0001 0.0000 -0.0003 0.0003 -0.5243 0.0804 -0.3909 0.1678 0.3308 -0.5458 252. (0.00014) RY*( 7) C 13 s( 16.71%)p 0.12( 2.00%)d 4.86( 81.28%) -0.0000 0.0001 -0.1941 0.3598 0.0000 0.0001 -0.0014 0.0261 -0.0230 -0.1372 0.0001 0.0000 0.0001 -0.0001 -0.4151 0.3200 0.3295 -0.6278 -0.0702 -0.1747 253. (0.00005) RY*( 8) C 13 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 254. (0.00002) RY*( 9) C 13 s( 0.00%)p 1.00( 2.26%)d43.21( 97.74%) 255. (0.00002) RY*(10) C 13 s( 2.94%)p 0.29( 0.85%)d32.78( 96.21%) 256. (0.00001) RY*(11) C 13 s( 80.74%)p 0.01( 0.95%)d 0.23( 18.31%) 257. (0.00001) RY*(12) C 13 s( 0.78%)p 0.24( 0.18%)d99.99( 99.04%) 258. (0.00001) RY*(13) C 13 s( 6.03%)p 0.38( 2.32%)d15.20( 91.65%) 259. (0.00001) RY*(14) C 13 s( 0.26%)p11.39( 2.98%)d99.99( 96.76%) 260. (0.00000) RY*(15) C 13 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 261. (0.00054) RY*( 1) H 14 s( 10.24%)p 8.76( 89.76%) 0.0050 0.3200 -0.0002 0.0001 0.1377 -0.3618 0.5051 -0.7018 262. (0.00038) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8390 0.5442 -0.0000 -0.0001 0.0003 0.0001 263. (0.00031) RY*( 3) H 14 s( 81.20%)p 0.23( 18.80%) 0.0058 0.9011 0.0000 -0.0001 0.1107 -0.1168 -0.1961 0.3517 264. (0.00015) RY*( 4) H 14 s( 7.87%)p11.70( 92.13%) -0.0156 0.2802 -0.0000 0.0001 -0.4023 0.8083 0.2799 -0.1666 265. (0.00004) RY*( 5) H 14 s( 0.00%)p 1.00(100.00%) 266. (0.00005) RY*( 6) H 14 s( 0.16%)p99.99( 99.84%) 267. (0.00001) RY*( 7) H 14 s( 0.71%)p99.99( 99.29%) 268. (0.00825) RY*( 1) C 15 s( 1.73%)p45.87( 79.39%)d10.90( 18.87%) -0.0000 -0.0356 -0.0393 0.1204 -0.0413 -0.3359 -0.0239 -0.1936 0.0154 -0.8007 0.0194 0.0116 -0.3406 0.0719 -0.1967 0.0415 0.0111 0.0068 0.1476 0.0685 269. (0.00527) RY*( 2) C 15 s( 0.00%)p 1.00( 84.64%)d 0.18( 15.36%) -0.0000 0.0000 -0.0001 -0.0000 0.0269 -0.4591 -0.0465 0.7954 0.0000 0.0002 0.0867 -0.0374 -0.0756 0.1541 0.1315 -0.2669 -0.1500 0.0648 0.0001 -0.0000 270. (0.00379) RY*( 3) C 15 s( 19.81%)p 3.38( 66.89%)d 0.67( 13.30%) -0.0000 0.0518 0.4407 0.0350 -0.0654 0.6413 -0.0378 0.3703 0.0377 -0.3367 -0.1955 -0.1118 0.0112 -0.0130 0.0064 -0.0075 -0.1129 -0.0646 0.2261 0.1176 271. (0.00299) RY*( 4) C 15 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) -0.0000 -0.0000 0.0001 0.0001 0.0140 0.0210 -0.0243 -0.0366 -0.0000 -0.0000 -0.3197 0.2115 -0.2812 0.1531 0.4867 -0.2652 0.5537 -0.3665 -0.0000 -0.0002 272. (0.00231) RY*( 5) C 15 s( 46.77%)p 0.27( 12.59%)d 0.87( 40.63%) 0.0000 0.0271 0.6828 0.0271 -0.0420 -0.2266 -0.0242 -0.1306 -0.0698 0.2242 -0.1696 -0.1671 -0.3577 0.0892 -0.2062 0.0519 -0.0983 -0.0963 -0.3667 -0.1229 273. (0.00183) RY*( 6) C 15 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0003 -0.0000 0.0001 -0.0057 -0.0003 0.0097 -0.0000 0.0001 -0.2449 -0.1133 0.3329 0.2574 -0.5771 -0.4459 0.4240 0.1960 -0.0003 -0.0002 274. (0.00094) RY*( 7) C 15 s( 1.70%)p 8.84( 15.01%)d49.07( 83.30%) -0.0000 -0.0116 0.1056 0.0755 -0.0313 -0.2205 -0.0181 -0.1273 -0.0173 -0.2892 -0.3500 -0.0946 0.6428 0.1247 0.3711 0.0720 -0.2020 -0.0546 -0.2864 -0.0634 275. (0.00065) RY*( 8) C 15 s( 10.75%)p 1.69( 18.13%)d 6.61( 71.12%) 0.0000 0.0007 0.2968 0.1393 -0.0017 -0.2881 -0.0010 -0.1664 -0.0257 0.2645 -0.0435 0.0582 0.1520 0.2045 0.0875 0.1181 -0.0250 0.0336 0.7316 0.2871 276. (0.00040) RY*( 9) C 15 s( 0.00%)p 1.00( 9.12%)d 9.96( 90.88%) 0.0000 0.0000 0.0001 0.0004 0.0080 0.1508 -0.0137 -0.2612 -0.0002 0.0000 0.2819 0.1821 0.0103 0.3383 -0.0182 -0.5857 -0.4903 -0.3126 0.0011 -0.0035 277. (0.00038) RY*(10) C 15 s( 0.75%)p 0.41( 0.30%)d99.99( 98.95%) 0.0000 0.0051 -0.0037 0.0864 0.0254 0.0255 0.0148 0.0161 -0.0353 0.0040 -0.2495 0.3289 -0.0507 -0.0014 -0.0293 0.0025 -0.1415 0.1915 0.2793 -0.8252 278. (0.00028) RY*(11) C 15 s( 16.35%)p 0.15( 2.53%)d 4.96( 81.12%) 0.0000 -0.0008 -0.2129 0.3438 0.0138 -0.0874 0.0080 -0.0505 0.0006 0.1218 -0.4557 -0.2109 -0.1171 -0.5639 -0.0675 -0.3258 -0.2633 -0.1218 0.1015 0.1489 279. (0.00014) RY*(12) C 15 s( 17.88%)p 0.23( 4.03%)d 4.37( 78.10%) -0.0000 -0.0017 0.4225 -0.0172 -0.0302 -0.1249 -0.0174 -0.0725 -0.0253 -0.1325 0.4011 0.1812 0.2167 -0.5821 0.1258 -0.3364 0.2315 0.1058 0.0164 -0.0862 280. (0.00012) RY*(13) C 15 s( 0.00%)p 1.00( 6.26%)d14.96( 93.74%) 0.0000 -0.0000 0.0006 0.0004 -0.0113 -0.1248 0.0194 0.2158 -0.0000 -0.0001 -0.0195 0.3981 0.2325 -0.1481 -0.4020 0.2548 0.0351 -0.6891 -0.0002 0.0000 281. (0.00010) RY*(14) C 15 s( 83.11%)p 0.03( 2.09%)d 0.18( 14.80%) 282. (0.00002) RY*(15) C 15 s( 0.45%)p 0.33( 0.15%)d99.99( 99.40%) 283. (0.00395) RY*( 1) C 16 s( 1.95%)p48.66( 94.95%)d 1.59( 3.09%) -0.0000 -0.0145 0.1036 -0.0926 -0.0094 0.2130 -0.0055 0.1230 -0.0115 -0.9428 -0.0462 0.0704 0.0258 -0.0888 0.0149 -0.0513 -0.0267 0.0407 -0.0989 -0.0174 284. (0.00288) RY*( 2) C 16 s( 21.28%)p 3.45( 73.52%)d 0.24( 5.20%) 0.0000 0.0065 0.4608 0.0215 0.0392 -0.7284 0.0226 -0.4204 0.0112 -0.1605 -0.1366 0.0312 -0.1296 0.0159 -0.0748 0.0092 -0.0789 0.0180 -0.0553 -0.0030 285. (0.00219) RY*( 3) C 16 s( 0.00%)p 1.00( 72.98%)d 0.37( 27.02%) -0.0000 -0.0000 -0.0000 0.0000 -0.0112 -0.4269 0.0195 0.7397 0.0000 -0.0000 0.1329 0.1863 0.0028 -0.1233 -0.0047 0.2137 -0.2301 -0.3224 -0.0000 0.0001 286. (0.00114) RY*( 4) C 16 s( 65.27%)p 0.36( 23.40%)d 0.17( 11.34%) -0.0000 0.0105 0.8007 0.1071 -0.0309 0.3676 -0.0179 0.2122 0.0189 0.2284 -0.0958 0.0985 0.0475 -0.0310 0.0276 -0.0180 -0.0552 0.0569 -0.2106 0.1988 287. (0.00059) RY*( 5) C 16 s( 0.00%)p 1.00( 19.42%)d 4.15( 80.58%) -0.0000 -0.0000 -0.0001 -0.0001 0.0001 -0.2204 -0.0002 0.3817 -0.0000 0.0000 -0.3995 -0.1996 0.0328 0.0321 -0.0569 -0.0560 0.6918 0.3453 0.0001 -0.0000 288. (0.00030) RY*( 6) C 16 s( 7.29%)p 0.19( 1.39%)d12.52( 91.32%) -0.0000 -0.0119 0.2172 -0.1599 -0.0184 -0.0966 -0.0106 -0.0559 -0.0028 -0.0318 0.4304 -0.4150 0.4703 -0.2636 0.2711 -0.1520 0.2486 -0.2400 0.2144 0.0562 289. (0.00018) RY*( 7) C 16 s( 13.64%)p 0.10( 1.41%)d 6.23( 84.96%) -0.0000 0.0019 -0.1538 0.3358 -0.0119 -0.0641 -0.0069 -0.0370 0.0020 -0.0916 -0.3750 -0.1176 0.4433 0.2745 0.2558 0.1585 -0.2165 -0.0677 0.0699 0.5257 290. (0.00006) RY*( 8) C 16 s( 20.47%)p 0.08( 1.57%)d 3.81( 77.95%) 291. (0.00005) RY*( 9) C 16 s( 1.88%)p 2.28( 4.28%)d49.94( 93.84%) 292. (0.00004) RY*(10) C 16 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 293. (0.00002) RY*(11) C 16 s( 45.04%)p 0.02( 0.71%)d 1.20( 54.25%) 294. (0.00002) RY*(12) C 16 s( 1.10%)p 2.15( 2.37%)d87.65( 96.53%) 295. (0.00002) RY*(13) C 16 s( 1.62%)p 0.59( 0.95%)d60.14( 97.43%) 296. (0.00001) RY*(14) C 16 s( 20.38%)p 0.03( 0.53%)d 3.88( 79.08%) 297. (0.00001) RY*(15) C 16 s( 0.13%)p21.26( 2.71%)d99.99( 97.16%) 298. (0.00062) RY*( 1) H 17 s( 68.12%)p 0.47( 31.88%) 0.0053 0.8253 0.3355 -0.2420 0.1937 -0.1397 -0.1698 0.2486 299. (0.00042) RY*( 2) H 17 s( 30.21%)p 2.31( 69.79%) -0.0049 0.5497 -0.3756 0.5083 -0.2169 0.2934 0.1893 -0.3597 300. (0.00029) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) -0.0000 0.0001 -0.3436 -0.3631 0.5952 0.6292 0.0002 0.0001 301. (0.00016) RY*( 4) H 17 s( 0.03%)p99.99( 99.97%) 0.0129 -0.0121 -0.3702 0.2503 -0.2135 0.1443 -0.4002 0.7573 302. (0.00005) RY*( 5) H 17 s( 0.00%)p 1.00(100.00%) 303. (0.00002) RY*( 6) H 17 s( 0.21%)p99.99( 99.79%) 304. (0.00002) RY*( 7) H 17 s( 1.58%)p62.38( 98.42%) 305. (0.00380) RY*( 1) C 18 s( 10.94%)p 7.49( 81.89%)d 0.66( 7.18%) -0.0000 -0.0141 0.3215 0.0761 -0.0060 -0.7752 -0.0035 -0.4476 -0.0130 0.1319 -0.1389 -0.0632 0.0317 -0.0921 0.0184 -0.0532 -0.0802 -0.0366 -0.0294 0.1649 306. (0.00254) RY*( 2) C 18 s( 3.72%)p24.53( 91.26%)d 1.35( 5.02%) 0.0000 0.0084 0.1924 0.0106 0.0034 -0.0528 0.0019 -0.0303 0.0691 -0.9509 -0.0601 -0.0473 -0.1579 0.0350 -0.0912 0.0202 -0.0347 -0.0273 -0.0849 0.0163 307. (0.00208) RY*( 3) C 18 s( 0.00%)p 1.00( 87.80%)d 0.14( 12.20%) 0.0000 -0.0000 -0.0001 0.0000 -0.0157 -0.4683 0.0272 0.8110 0.0000 0.0001 0.0128 0.0922 -0.1150 -0.0927 0.1992 0.1608 -0.0218 -0.1597 0.0001 0.0001 308. (0.00100) RY*( 4) C 18 s( 66.00%)p 0.25( 16.82%)d 0.26( 17.18%) 0.0000 0.0194 0.8115 -0.0346 0.0221 0.3220 0.0127 0.1861 -0.0068 0.1708 -0.3115 0.1523 -0.0245 0.0264 -0.0143 0.0151 -0.1799 0.0879 -0.0798 0.0579 309. (0.00072) RY*( 5) C 18 s( 0.00%)p 1.00( 9.60%)d 9.42( 90.40%) 0.0000 0.0000 0.0002 -0.0001 -0.0032 0.1549 0.0055 -0.2682 0.0000 -0.0001 -0.0313 0.0499 -0.4198 -0.2152 0.7271 0.3729 0.0544 -0.0861 0.0003 0.0002 310. (0.00029) RY*( 6) C 18 s( 11.99%)p 0.09( 1.04%)d 7.25( 86.97%) -0.0000 -0.0087 0.3357 -0.0845 -0.0029 -0.0319 -0.0017 -0.0184 -0.0170 -0.0938 0.3385 -0.1453 0.4542 -0.0697 0.2619 -0.0400 0.1956 -0.0839 0.3308 -0.5458 311. (0.00014) RY*( 7) C 18 s( 16.71%)p 0.12( 2.00%)d 4.86( 81.28%) -0.0000 0.0001 -0.1941 0.3598 0.0012 -0.0226 0.0007 -0.0130 -0.0230 -0.1372 -0.2854 0.5437 0.3594 -0.2771 0.2077 -0.1601 -0.1647 0.3139 -0.0702 -0.1747 312. (0.00005) RY*( 8) C 18 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 313. (0.00002) RY*( 9) C 18 s( 2.14%)p 0.67( 1.43%)d45.13( 96.43%) 314. (0.00002) RY*(10) C 18 s( 3.22%)p 0.80( 2.57%)d29.25( 94.21%) 315. (0.00002) RY*(11) C 18 s( 70.90%)p 0.03( 2.21%)d 0.38( 26.90%) 316. (0.00002) RY*(12) C 18 s( 0.44%)p 0.54( 0.24%)d99.99( 99.32%) 317. (0.00001) RY*(13) C 18 s( 7.63%)p 0.02( 0.13%)d12.08( 92.23%) 318. (0.00001) RY*(14) C 18 s( 6.22%)p 0.47( 2.93%)d14.61( 90.86%) 319. (0.00000) RY*(15) C 18 s( 0.20%)p 0.88( 0.17%)d99.99( 99.63%) 320. (0.00825) RY*( 1) C 19 s( 1.73%)p45.87( 79.39%)d10.90( 18.87%) -0.0000 -0.0356 -0.0393 0.1204 0.0413 0.3356 -0.0239 -0.1941 0.0154 -0.8007 -0.0193 -0.0117 0.3407 -0.0719 -0.1966 0.0415 0.0112 0.0067 0.1476 0.0685 321. (0.00527) RY*( 2) C 19 s( 0.00%)p 1.00( 84.64%)d 0.18( 15.36%) 0.0000 -0.0000 0.0001 0.0000 -0.0269 0.4593 -0.0465 0.7954 -0.0000 -0.0002 -0.0865 0.0374 0.0760 -0.1541 0.1312 -0.2668 -0.1501 0.0648 -0.0001 0.0000 322. (0.00379) RY*( 3) C 19 s( 19.81%)p 3.38( 66.89%)d 0.67( 13.30%) -0.0000 0.0518 0.4407 0.0350 0.0654 -0.6414 -0.0378 0.3703 0.0377 -0.3367 0.1955 0.1119 -0.0112 0.0130 0.0064 -0.0075 -0.1129 -0.0645 0.2261 0.1176 323. (0.00299) RY*( 4) C 19 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) -0.0000 -0.0000 0.0001 0.0001 0.0140 0.0212 0.0242 0.0364 -0.0000 -0.0000 -0.3197 0.2116 -0.2809 0.1531 -0.4868 0.2652 -0.5537 0.3664 -0.0000 -0.0002 324. (0.00231) RY*( 5) C 19 s( 46.77%)p 0.27( 12.59%)d 0.87( 40.63%) 0.0000 0.0271 0.6828 0.0271 0.0420 0.2264 -0.0242 -0.1309 -0.0698 0.2242 0.1699 0.1669 0.3574 -0.0896 -0.2067 0.0513 -0.0977 -0.0965 -0.3667 -0.1229 325. (0.00183) RY*( 6) C 19 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0003 -0.0000 0.0002 -0.0055 0.0002 -0.0097 -0.0000 0.0001 -0.2447 -0.1131 0.3334 0.2575 0.5768 0.4458 -0.4241 -0.1961 -0.0003 -0.0002 326. (0.00094) RY*( 7) C 19 s( 1.70%)p 8.84( 15.01%)d49.07( 83.30%) -0.0000 -0.0116 0.1056 0.0755 0.0313 0.2205 -0.0181 -0.1273 -0.0173 -0.2892 0.3500 0.0946 -0.6428 -0.1247 0.3711 0.0720 -0.2021 -0.0547 -0.2864 -0.0634 327. (0.00065) RY*( 8) C 19 s( 10.75%)p 1.69( 18.13%)d 6.61( 71.12%) 0.0000 0.0007 0.2968 0.1393 0.0017 0.2882 -0.0010 -0.1663 -0.0257 0.2645 0.0434 -0.0582 -0.1518 -0.2045 0.0878 0.1181 -0.0252 0.0336 0.7316 0.2871 328. (0.00040) RY*( 9) C 19 s( 0.00%)p 1.00( 9.12%)d 9.96( 90.88%) 0.0000 0.0000 0.0001 0.0004 0.0078 0.1508 0.0138 0.2612 -0.0002 0.0000 0.2837 0.1796 0.0106 0.3381 0.0180 0.5859 0.4893 0.3140 0.0011 -0.0035 329. (0.00038) RY*(10) C 19 s( 0.75%)p 0.41( 0.30%)d99.99( 98.95%) 0.0000 0.0051 -0.0037 0.0864 -0.0255 -0.0267 0.0146 0.0140 -0.0353 0.0040 0.2473 -0.3303 0.0507 -0.0015 -0.0292 -0.0025 -0.1453 0.1891 0.2793 -0.8252 330. (0.00028) RY*(11) C 19 s( 16.35%)p 0.15( 2.53%)d 4.96( 81.12%) 0.0000 -0.0008 -0.2129 0.3438 -0.0138 0.0875 0.0080 -0.0504 0.0006 0.1218 0.4558 0.2109 0.1171 0.5641 -0.0677 -0.3255 -0.2630 -0.1218 0.1015 0.1489 331. (0.00014) RY*(12) C 19 s( 17.88%)p 0.23( 4.03%)d 4.37( 78.10%) -0.0000 -0.0017 0.4225 -0.0172 0.0302 0.1253 -0.0174 -0.0719 -0.0253 -0.1325 -0.4010 -0.1822 -0.2173 0.5824 0.1248 -0.3359 0.2316 0.1040 0.0164 -0.0862 332. (0.00012) RY*(13) C 19 s( 0.00%)p 1.00( 6.26%)d14.96( 93.74%) 0.0000 -0.0000 0.0006 0.0004 -0.0112 -0.1245 -0.0195 -0.2160 -0.0000 -0.0001 -0.0206 0.3977 0.2319 -0.1466 0.4023 -0.2556 -0.0344 0.6893 -0.0002 0.0000 333. (0.00010) RY*(14) C 19 s( 83.11%)p 0.03( 2.09%)d 0.18( 14.80%) 334. (0.00002) RY*(15) C 19 s( 0.45%)p 0.33( 0.15%)d99.99( 99.40%) 335. (0.00395) RY*( 1) C 20 s( 1.95%)p48.66( 94.95%)d 1.59( 3.09%) -0.0000 -0.0145 0.1036 -0.0926 0.0094 -0.2130 -0.0054 0.1230 -0.0115 -0.9428 0.0462 -0.0705 -0.0259 0.0888 0.0149 -0.0512 -0.0267 0.0406 -0.0989 -0.0174 336. (0.00288) RY*( 2) C 20 s( 21.28%)p 3.45( 73.52%)d 0.24( 5.20%) 0.0000 0.0065 0.4608 0.0215 -0.0392 0.7283 0.0226 -0.4206 0.0112 -0.1605 0.1367 -0.0312 0.1295 -0.0159 -0.0749 0.0092 -0.0789 0.0180 -0.0553 -0.0030 337. (0.00219) RY*( 3) C 20 s( 0.00%)p 1.00( 72.98%)d 0.37( 27.02%) 0.0000 0.0000 0.0000 -0.0000 0.0112 0.4271 0.0195 0.7395 -0.0000 0.0000 -0.1328 -0.1861 -0.0027 0.1234 -0.0048 0.2136 -0.2301 -0.3226 0.0000 -0.0001 338. (0.00114) RY*( 4) C 20 s( 65.27%)p 0.36( 23.40%)d 0.17( 11.34%) -0.0000 0.0105 0.8007 0.1071 0.0309 -0.3676 -0.0179 0.2122 0.0189 0.2284 0.0957 -0.0986 -0.0476 0.0311 0.0274 -0.0178 -0.0554 0.0569 -0.2106 0.1988 339. (0.00059) RY*( 5) C 20 s( 0.00%)p 1.00( 19.42%)d 4.15( 80.58%) 0.0000 0.0000 0.0001 0.0001 -0.0001 0.2203 -0.0002 0.3817 0.0000 -0.0000 0.3994 0.1992 -0.0329 -0.0325 -0.0568 -0.0558 0.6919 0.3455 -0.0001 0.0000 340. (0.00030) RY*( 6) C 20 s( 7.29%)p 0.19( 1.39%)d12.52( 91.32%) -0.0000 -0.0119 0.2172 -0.1599 0.0184 0.0967 -0.0106 -0.0557 -0.0028 -0.0318 -0.4305 0.4153 -0.4699 0.2634 0.2717 -0.1523 0.2484 -0.2394 0.2144 0.0562 341. (0.00018) RY*( 7) C 20 s( 13.64%)p 0.10( 1.41%)d 6.23( 84.96%) -0.0000 0.0019 -0.1538 0.3358 0.0119 0.0641 -0.0069 -0.0370 0.0020 -0.0916 0.3751 0.1174 -0.4431 -0.2745 0.2560 0.1585 -0.2165 -0.0679 0.0699 0.5257 342. (0.00006) RY*( 8) C 20 s( 20.48%)p 0.08( 1.57%)d 3.81( 77.94%) 343. (0.00005) RY*( 9) C 20 s( 1.87%)p 2.29( 4.28%)d50.17( 93.85%) 344. (0.00004) RY*(10) C 20 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 345. (0.00002) RY*(11) C 20 s( 45.03%)p 0.02( 0.71%)d 1.20( 54.26%) 346. (0.00002) RY*(12) C 20 s( 1.10%)p 2.15( 2.37%)d87.47( 96.53%) 347. (0.00002) RY*(13) C 20 s( 1.62%)p 0.59( 0.95%)d60.14( 97.43%) 348. (0.00001) RY*(14) C 20 s( 20.39%)p 0.03( 0.53%)d 3.88( 79.08%) 349. (0.00001) RY*(15) C 20 s( 0.13%)p21.33( 2.71%)d99.99( 97.16%) 350. (0.00062) RY*( 1) H 21 s( 68.12%)p 0.47( 31.88%) 0.0053 0.8253 -0.3355 0.2420 0.1937 -0.1397 -0.1698 0.2486 351. (0.00042) RY*( 2) H 21 s( 30.21%)p 2.31( 69.79%) -0.0049 0.5497 0.3757 -0.5083 -0.2168 0.2935 0.1893 -0.3597 352. (0.00029) RY*( 3) H 21 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.3437 0.3634 0.5951 0.6290 -0.0002 -0.0001 353. (0.00016) RY*( 4) H 21 s( 0.03%)p99.99( 99.97%) 0.0129 -0.0121 0.3700 -0.2501 -0.2139 0.1446 -0.4002 0.7573 354. (0.00005) RY*( 5) H 21 s( 0.00%)p 1.00(100.00%) 355. (0.00002) RY*( 6) H 21 s( 0.21%)p99.99( 99.79%) 356. (0.00002) RY*( 7) H 21 s( 1.58%)p62.38( 98.42%) 357. (0.00380) RY*( 1) C 22 s( 10.94%)p 7.49( 81.89%)d 0.66( 7.18%) -0.0000 -0.0141 0.3215 0.0761 0.0060 0.7752 -0.0035 -0.4476 -0.0130 0.1319 0.1389 0.0633 -0.0318 0.0921 0.0183 -0.0531 -0.0802 -0.0365 -0.0294 0.1649 358. (0.00254) RY*( 2) C 22 s( 3.72%)p24.53( 91.26%)d 1.35( 5.02%) 0.0000 0.0084 0.1924 0.0106 -0.0033 0.0526 0.0020 -0.0306 0.0691 -0.9509 0.0601 0.0473 0.1579 -0.0350 -0.0912 0.0202 -0.0347 -0.0273 -0.0849 0.0163 359. (0.00208) RY*( 3) C 22 s( 0.00%)p 1.00( 87.80%)d 0.14( 12.20%) -0.0000 0.0000 0.0001 -0.0000 0.0157 0.4682 0.0272 0.8110 -0.0000 -0.0001 -0.0125 -0.0922 0.1150 0.0929 0.1992 0.1607 -0.0219 -0.1597 -0.0001 -0.0001 360. (0.00100) RY*( 4) C 22 s( 66.00%)p 0.25( 16.82%)d 0.26( 17.18%) 0.0000 0.0194 0.8115 -0.0346 -0.0221 -0.3222 0.0127 0.1858 -0.0068 0.1708 0.3116 -0.1523 0.0246 -0.0262 -0.0141 0.0153 -0.1798 0.0879 -0.0798 0.0579 361. (0.00072) RY*( 5) C 22 s( 0.00%)p 1.00( 9.60%)d 9.42( 90.40%) 0.0000 0.0000 0.0002 -0.0001 -0.0032 0.1548 -0.0055 0.2682 0.0000 -0.0001 -0.0315 0.0496 -0.4198 -0.2153 -0.7271 -0.3728 -0.0543 0.0863 0.0003 0.0002 362. (0.00029) RY*( 6) C 22 s( 11.99%)p 0.09( 1.04%)d 7.25( 86.97%) -0.0000 -0.0087 0.3357 -0.0845 0.0029 0.0318 -0.0017 -0.0184 -0.0170 -0.0938 -0.3386 0.1453 -0.4539 0.0695 0.2624 -0.0404 0.1953 -0.0839 0.3308 -0.5458 363. (0.00014) RY*( 7) C 22 s( 16.71%)p 0.12( 2.00%)d 4.86( 81.28%) -0.0000 0.0001 -0.1941 0.3598 -0.0012 0.0225 0.0007 -0.0131 -0.0230 -0.1372 0.2853 -0.5437 -0.3595 0.2771 0.2074 -0.1599 -0.1648 0.3139 -0.0702 -0.1747 364. (0.00005) RY*( 8) C 22 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 365. (0.00002) RY*( 9) C 22 s( 2.14%)p 0.67( 1.43%)d45.11( 96.43%) 366. (0.00002) RY*(10) C 22 s( 3.22%)p 0.80( 2.57%)d29.23( 94.21%) 367. (0.00002) RY*(11) C 22 s( 70.89%)p 0.03( 2.21%)d 0.38( 26.90%) 368. (0.00002) RY*(12) C 22 s( 0.44%)p 0.55( 0.24%)d99.99( 99.32%) 369. (0.00001) RY*(13) C 22 s( 7.63%)p 0.02( 0.13%)d12.08( 92.23%) 370. (0.00001) RY*(14) C 22 s( 6.22%)p 0.47( 2.93%)d14.61( 90.85%) 371. (0.00000) RY*(15) C 22 s( 0.20%)p 0.88( 0.17%)d99.99( 99.63%) 372. (0.00054) RY*( 1) H 23 s( 10.24%)p 8.76( 89.76%) 0.0050 0.3200 0.1194 -0.3134 -0.0686 0.1808 0.5051 -0.7018 373. (0.00038) RY*( 2) H 23 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.4195 0.2722 0.7266 0.4712 -0.0003 -0.0001 374. (0.00031) RY*( 3) H 23 s( 81.20%)p 0.23( 18.80%) 0.0058 0.9011 0.0959 -0.1011 -0.0554 0.0585 -0.1961 0.3517 375. (0.00015) RY*( 4) H 23 s( 7.87%)p11.70( 92.13%) -0.0156 0.2802 -0.3484 0.7000 0.2011 -0.4042 0.2799 -0.1666 376. (0.00004) RY*( 5) H 23 s( 0.16%)p99.99( 99.84%) 377. (0.00004) RY*( 6) H 23 s( 0.00%)p 1.00(100.00%) 378. (0.00001) RY*( 7) H 23 s( 0.71%)p99.99( 99.29%) 379. (0.00136) RY*( 1) H 24 s( 88.57%)p 0.13( 11.43%) 0.0070 0.9411 0.0000 -0.0000 0.0000 0.0000 -0.2736 0.1986 380. (0.00058) RY*( 2) H 24 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.9714 -0.2374 -0.0000 -0.0000 -0.0000 -0.0000 381. (0.00058) RY*( 3) H 24 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0000 0.0000 0.9714 -0.2374 -0.0000 -0.0000 382. (0.00027) RY*( 4) H 24 s( 11.37%)p 7.80( 88.63%) -0.0199 0.3366 -0.0000 0.0000 -0.0000 -0.0000 0.8157 -0.4700 383. (0.00003) RY*( 5) H 24 s( 0.19%)p99.99( 99.81%) 384. (0.00001) RY*( 6) H 24 s( 0.00%)p 1.00(100.00%) 385. (0.00001) RY*( 7) H 24 s( 0.00%)p 1.00(100.00%) 386. (0.00116) RY*( 1) H 25 s( 1.01%)p98.27( 98.99%) 0.0122 0.0996 -0.3697 0.6100 0.2135 -0.3523 0.4071 -0.3816 387. (0.00067) RY*( 2) H 25 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.4990 0.0317 0.8643 0.0549 -0.0001 -0.0000 388. (0.00061) RY*( 3) H 25 s( 87.90%)p 0.14( 12.10%) 0.0159 0.9374 0.1237 -0.1805 -0.0719 0.1042 0.2335 -0.0504 389. (0.00008) RY*( 4) H 25 s( 2.81%)p34.55( 97.19%) 390. (0.00005) RY*( 5) H 25 s( 1.13%)p87.63( 98.87%) 391. (0.00004) RY*( 6) H 25 s( 0.00%)p 1.00(100.00%) 392. (0.00002) RY*( 7) H 25 s( 7.46%)p12.40( 92.54%) 393. (0.00116) RY*( 1) H 26 s( 1.01%)p98.27( 98.99%) 0.0122 0.0996 0.0000 0.0001 -0.4269 0.7045 0.4071 -0.3816 394. (0.00067) RY*( 2) H 26 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 -0.9980 -0.0634 0.0000 0.0000 -0.0001 -0.0000 395. (0.00061) RY*( 3) H 26 s( 87.90%)p 0.14( 12.10%) 0.0159 0.9374 0.0004 0.0000 0.1431 -0.2084 0.2335 -0.0504 396. (0.00008) RY*( 4) H 26 s( 2.81%)p34.55( 97.19%) 397. (0.00005) RY*( 5) H 26 s( 1.13%)p87.63( 98.87%) 398. (0.00004) RY*( 6) H 26 s( 0.00%)p 1.00(100.00%) 399. (0.00002) RY*( 7) H 26 s( 7.46%)p12.40( 92.54%) 400. (0.00116) RY*( 1) H 27 s( 1.01%)p98.27( 98.99%) 0.0122 0.0996 0.3697 -0.6101 0.2135 -0.3521 0.4071 -0.3816 401. (0.00067) RY*( 2) H 27 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.4990 0.0317 -0.8643 -0.0549 -0.0001 -0.0000 402. (0.00061) RY*( 3) H 27 s( 87.90%)p 0.14( 12.10%) 0.0159 0.9374 -0.1241 0.1805 -0.0712 0.1042 0.2335 -0.0504 403. (0.00008) RY*( 4) H 27 s( 2.81%)p34.55( 97.19%) 404. (0.00005) RY*( 5) H 27 s( 1.13%)p87.63( 98.87%) 405. (0.00004) RY*( 6) H 27 s( 0.00%)p 1.00(100.00%) 406. (0.00002) RY*( 7) H 27 s( 7.46%)p12.40( 92.54%) 407. (0.00054) RY*( 1) H 28 s( 10.24%)p 8.76( 89.76%) 0.0050 0.3200 -0.1191 0.3133 -0.0691 0.1810 0.5051 -0.7018 408. (0.00038) RY*( 2) H 28 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4195 -0.2720 0.7266 0.4713 0.0003 0.0001 409. (0.00031) RY*( 3) H 28 s( 81.20%)p 0.23( 18.80%) 0.0058 0.9011 -0.0959 0.1012 -0.0553 0.0583 -0.1961 0.3517 410. (0.00015) RY*( 4) H 28 s( 7.87%)p11.70( 92.13%) -0.0156 0.2802 0.3484 -0.7000 0.2011 -0.4041 0.2799 -0.1666 411. (0.00004) RY*( 5) H 28 s( 0.16%)p99.99( 99.84%) 412. (0.00004) RY*( 6) H 28 s( 0.00%)p 1.00(100.00%) 413. (0.00001) RY*( 7) H 28 s( 0.71%)p99.99( 99.29%) 414. (0.03831) BD*( 1)Fe 1 - N 9 ( 86.23%) 0.9286*Fe 1 s( 28.84%)p 2.33( 67.32%)d 0.13( 3.84%) f 0.00( 0.01%) 0.0000 0.0000 -0.0006 0.5364 -0.0258 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0003 0.8190 -0.0485 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1907 0.0449 0.0081 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0010 ( 13.77%) -0.3711* N 9 s( 99.76%)p 0.00( 0.22%)d 0.00( 0.02%) -0.0001 0.9988 0.0012 -0.0004 0.0000 -0.0000 0.0000 -0.0000 0.0469 0.0025 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0144 0.0057 415. (0.07039) BD*( 2)Fe 1 - N 9 ( 44.25%) 0.6652*Fe 1 s( 1.19%)p 7.19( 8.55%)d75.90( 90.24%) f 0.02( 0.03%) 0.0000 0.0000 0.0006 -0.1090 0.0009 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0013 0.2923 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9499 0.0098 -0.0169 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0020 ( 55.75%) -0.7467* N 9 s( 0.24%)p99.99( 99.54%)d 0.95( 0.23%) -0.0000 -0.0461 -0.0148 0.0039 -0.0000 0.0000 -0.0000 0.0000 0.9974 -0.0231 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0474 0.0025 416. (0.06011) BD*( 3)Fe 1 - N 9 ( 62.77%) 0.7923*Fe 1 s( 0.00%)p 1.00( 44.77%)d 1.23( 55.19%) f 0.00( 0.04%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0003 0.6682 0.0350 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.2604 0.0084 0.6953 0.0249 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0210 0.0000 -0.0000 0.0028 -0.0000 -0.0000 ( 37.23%) -0.6102* N 9 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 -0.0000 0.0000 0.0000 0.9995 0.0029 0.0000 0.0000 -0.0000 0.0000 0.0054 0.0069 -0.0308 0.0082 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 417. (0.06011) BD*( 4)Fe 1 - N 9 ( 62.77%) 0.7923*Fe 1 s( 0.00%)p 1.00( 44.77%)d 1.23( 55.19%) f 0.00( 0.04%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0003 0.6682 0.0350 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6953 0.0249 0.2604 0.0084 0.0000 -0.0000 -0.0000 -0.0000 0.0210 0.0028 0.0000 -0.0000 0.0000 ( 37.23%) -0.6102* N 9 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9995 0.0029 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0308 0.0082 0.0054 0.0069 0.0000 0.0000 418. (0.09065) BD*( 1)Fe 1 - C 10 ( 73.40%) 0.8567*Fe 1 s( 23.31%)p 1.89( 44.05%)d 1.40( 32.63%) f 0.00( 0.01%) -0.0000 -0.0000 0.0005 0.4828 0.0085 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0006 0.6004 -0.0036 0.0000 0.0016 -0.2819 0.0218 -0.0000 0.0000 0.0000 -0.0000 -0.4634 -0.0146 -0.3018 -0.0056 -0.1421 0.0057 0.0047 -0.0000 0.0048 0.0059 -0.0000 -0.0000 -0.0048 ( 26.60%) -0.5158* C 10 s( 43.51%)p 1.30( 56.47%)d 0.00( 0.02%) -0.0004 0.6579 0.0478 -0.0003 -0.0001 0.0000 -0.5540 0.0554 0.5036 -0.0331 0.0000 -0.0000 0.0000 0.0000 -0.0039 0.0014 0.0017 0.0039 -0.0121 -0.0057 419. (0.09065) BD*( 1)Fe 1 - C 15 ( 73.40%) 0.8567*Fe 1 s( 23.31%)p 1.89( 44.05%)d 1.40( 32.63%) f 0.00( 0.01%) -0.0000 -0.0000 0.0005 0.4828 0.0085 -0.0000 -0.0005 -0.5200 0.0031 -0.0000 -0.0003 -0.3002 0.0018 0.0000 0.0016 -0.2819 0.0218 0.2614 0.0049 0.4013 0.0126 0.2317 0.0073 0.1509 0.0028 -0.1421 0.0057 0.0047 -0.0041 -0.0024 -0.0029 -0.0051 -0.0000 -0.0048 ( 26.60%) -0.5158* C 15 s( 43.51%)p 1.30( 56.47%)d 0.00( 0.02%) -0.0004 0.6579 0.0478 -0.0003 0.4798 -0.0480 0.2769 -0.0277 0.5036 -0.0331 -0.0015 -0.0034 0.0034 -0.0012 0.0020 -0.0007 -0.0009 -0.0020 -0.0121 -0.0057 420. (0.09065) BD*( 1)Fe 1 - C 19 ( 73.40%) 0.8567*Fe 1 s( 23.31%)p 1.89( 44.05%)d 1.40( 32.63%) f 0.00( 0.01%) -0.0000 -0.0000 0.0005 0.4828 0.0085 0.0000 0.0005 0.5200 -0.0031 -0.0000 -0.0003 -0.3002 0.0018 0.0000 0.0016 -0.2819 0.0218 -0.2614 -0.0049 -0.4013 -0.0126 0.2317 0.0073 0.1509 0.0028 -0.1421 0.0057 0.0047 0.0041 -0.0024 -0.0029 0.0051 -0.0000 -0.0048 ( 26.60%) -0.5158* C 19 s( 43.51%)p 1.30( 56.47%)d 0.00( 0.02%) -0.0004 0.6579 0.0478 -0.0003 -0.4797 0.0480 0.2771 -0.0277 0.5036 -0.0331 0.0015 0.0034 -0.0034 0.0012 0.0020 -0.0007 -0.0009 -0.0020 -0.0121 -0.0057 421. (0.03996) BD*( 1) B 2 - N 3 ( 79.72%) 0.8929* B 2 s( 22.54%)p 3.41( 76.92%)d 0.02( 0.54%) -0.0004 -0.4744 -0.0171 0.0049 -0.0001 0.0000 -0.8131 0.0173 -0.3281 -0.0129 -0.0000 -0.0000 -0.0000 -0.0000 -0.0490 -0.0092 0.0464 0.0257 0.0099 0.0042 ( 20.28%) -0.4503* N 3 s( 37.61%)p 1.66( 62.34%)d 0.00( 0.05%) 0.0000 -0.6132 -0.0070 -0.0065 0.0001 0.0000 0.7158 0.0329 0.3315 0.0023 -0.0000 -0.0000 0.0000 -0.0000 0.0114 -0.0073 0.0128 0.0057 0.0096 -0.0009 422. (0.03996) BD*( 1) B 2 - N 5 ( 79.72%) 0.8929* B 2 s( 22.54%)p 3.41( 76.92%)d 0.02( 0.54%) 0.0004 0.4744 0.0171 -0.0049 -0.7042 0.0149 -0.4064 0.0086 0.3281 0.0129 0.0402 0.0222 -0.0425 -0.0080 -0.0245 -0.0046 0.0232 0.0129 -0.0099 -0.0042 ( 20.28%) -0.4503* N 5 s( 37.61%)p 1.66( 62.34%)d 0.00( 0.05%) -0.0000 0.6132 0.0070 0.0065 0.6199 0.0285 0.3579 0.0164 -0.3315 -0.0023 0.0111 0.0049 0.0099 -0.0064 0.0057 -0.0037 0.0064 0.0028 -0.0096 0.0009 423. (0.03996) BD*( 1) B 2 - N 7 ( 79.72%) 0.8929* B 2 s( 22.54%)p 3.41( 76.92%)d 0.02( 0.54%) -0.0004 -0.4744 -0.0171 0.0049 -0.7041 0.0149 0.4067 -0.0086 -0.3281 -0.0129 0.0402 0.0223 -0.0425 -0.0080 0.0245 0.0046 -0.0232 -0.0128 0.0099 0.0042 ( 20.28%) -0.4503* N 7 s( 37.61%)p 1.66( 62.34%)d 0.00( 0.05%) 0.0000 -0.6132 -0.0070 -0.0065 0.6199 0.0285 -0.3580 -0.0164 0.3315 0.0023 0.0111 0.0049 0.0099 -0.0064 -0.0057 0.0037 -0.0064 -0.0028 0.0096 -0.0009 424. (0.00612) BD*( 1) B 2 - H 24 ( 53.41%) 0.7308* B 2 s( 32.50%)p 2.08( 67.50%)d 0.00( 0.01%) 0.0005 0.5695 -0.0234 0.0056 0.0000 -0.0000 -0.0000 0.0000 -0.8215 -0.0127 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0073 0.0030 ( 46.59%) -0.6826* H 24 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0008 0.0000 -0.0000 0.0000 0.0000 0.0319 0.0126 425. (0.02704) BD*( 1) N 3 - C 10 ( 34.90%) 0.5907* N 3 s( 30.96%)p 2.23( 68.89%)d 0.00( 0.15%) -0.0000 -0.5564 0.0022 0.0059 0.0001 -0.0000 -0.0940 -0.0138 -0.8245 0.0122 -0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0062 0.0201 -0.0021 -0.0274 -0.0149 ( 65.10%) -0.8069* C 10 s( 27.04%)p 2.69( 72.74%)d 0.01( 0.22%) 0.0008 -0.5174 0.0512 0.0043 -0.0001 -0.0000 0.1508 0.0240 0.8373 0.0543 -0.0000 -0.0000 0.0000 0.0000 0.0032 0.0013 0.0118 0.0058 -0.0042 -0.0446 426. (0.45325) BD*( 2) N 3 - C 10 ( 24.58%) 0.4958* N 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 0.0000 -0.0000 -0.9996 0.0103 0.0001 -0.0000 -0.0002 0.0000 -0.0114 -0.0081 -0.0187 -0.0095 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 ( 75.42%) -0.8684* C 10 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 -0.0000 0.0000 0.0000 -0.9978 -0.0379 0.0000 0.0000 -0.0001 -0.0000 0.0012 -0.0044 -0.0339 0.0427 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 427. (0.02941) BD*( 1) N 3 - C 11 ( 36.23%) 0.6019* N 3 s( 31.31%)p 2.19( 68.61%)d 0.00( 0.07%) -0.0001 -0.5595 0.0077 0.0035 -0.0002 0.0000 -0.6908 -0.0030 0.4564 -0.0266 -0.0000 -0.0000 0.0000 0.0000 -0.0013 0.0106 0.0231 0.0078 0.0027 0.0033 ( 63.77%) -0.7985* C 11 s( 26.96%)p 2.70( 72.84%)d 0.01( 0.20%) 0.0002 -0.5191 0.0031 -0.0107 0.0002 0.0000 0.7832 0.0407 -0.3364 0.0102 -0.0000 0.0000 0.0000 0.0000 0.0354 -0.0094 0.0238 0.0062 0.0041 -0.0066 428. (0.02196) BD*( 1) N 4 - C 10 ( 35.05%) 0.5920* N 4 s( 37.20%)p 1.68( 62.63%)d 0.00( 0.17%) 0.0000 0.6099 -0.0006 -0.0019 -0.0000 0.0000 -0.7904 0.0038 -0.0255 -0.0284 -0.0000 0.0000 -0.0000 0.0000 0.0172 0.0020 -0.0362 -0.0051 -0.0096 -0.0018 ( 64.95%) -0.8059* C 10 s( 30.14%)p 2.31( 69.68%)d 0.01( 0.19%) -0.0008 0.5425 -0.0836 0.0033 -0.0000 -0.0000 0.8100 0.0446 0.1891 0.0536 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0003 -0.0090 -0.0374 0.0022 -0.0194 429. (0.02411) BD*( 1) N 4 - C 13 ( 36.45%) 0.6037* N 4 s( 34.53%)p 1.89( 65.34%)d 0.00( 0.13%) -0.0002 -0.5876 -0.0030 0.0009 -0.0002 -0.0000 -0.4745 0.0272 0.6536 0.0150 -0.0000 -0.0000 0.0000 -0.0000 0.0162 0.0044 0.0071 0.0013 -0.0306 -0.0014 ( 63.55%) -0.7972* C 13 s( 26.18%)p 2.81( 73.60%)d 0.01( 0.22%) 0.0002 -0.5115 0.0130 -0.0021 0.0002 0.0000 0.3282 -0.0192 -0.7908 -0.0511 -0.0000 -0.0000 0.0000 0.0000 0.0382 -0.0077 0.0085 0.0119 -0.0218 -0.0029 430. (0.01655) BD*( 1) N 4 - H 26 ( 27.15%) 0.5211* N 4 s( 28.06%)p 2.56( 71.84%)d 0.00( 0.10%) -0.0002 -0.5297 0.0014 -0.0028 0.0001 -0.0000 -0.3844 0.0043 -0.7554 0.0048 -0.0000 0.0000 -0.0000 0.0000 0.0059 -0.0211 -0.0019 0.0030 0.0055 -0.0218 ( 72.85%) -0.8535* H 26 s( 99.68%)p 0.00( 0.32%) -0.9984 0.0037 -0.0000 -0.0000 0.0196 0.0068 0.0504 0.0135 431. (0.02704) BD*( 1) N 5 - C 15 ( 34.90%) 0.5907* N 5 s( 30.96%)p 2.23( 68.89%)d 0.00( 0.15%) -0.0000 -0.5564 0.0022 0.0059 0.0813 0.0120 0.0471 0.0069 -0.8245 0.0122 -0.0174 0.0018 0.0090 0.0054 0.0052 0.0031 -0.0101 0.0011 -0.0274 -0.0149 ( 65.10%) -0.8069* C 15 s( 27.04%)p 2.69( 72.74%)d 0.01( 0.22%) 0.0008 -0.5174 0.0512 0.0043 -0.1306 -0.0208 -0.0755 -0.0120 0.8373 0.0543 -0.0102 -0.0050 -0.0028 -0.0012 -0.0016 -0.0007 -0.0059 -0.0029 -0.0042 -0.0446 432. (0.45325) BD*( 2) N 5 - C 15 ( 24.58%) 0.4958* N 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 0.0000 -0.0000 0.4997 -0.0051 -0.8658 0.0089 -0.0002 0.0000 0.0057 0.0040 0.0093 0.0048 -0.0162 -0.0083 -0.0099 -0.0070 -0.0000 -0.0000 ( 75.42%) -0.8684* C 15 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 -0.0000 0.0000 0.0000 0.4989 0.0189 -0.8641 -0.0328 -0.0001 -0.0000 -0.0006 0.0022 0.0169 -0.0214 -0.0293 0.0370 0.0010 -0.0038 -0.0000 0.0000 433. (0.02941) BD*( 1) N 5 - C 16 ( 36.23%) 0.6019* N 5 s( 31.31%)p 2.19( 68.61%)d 0.00( 0.07%) -0.0001 -0.5595 0.0077 0.0035 0.5983 0.0026 0.3452 0.0015 0.4564 -0.0266 -0.0200 -0.0067 0.0011 -0.0092 0.0006 -0.0053 -0.0116 -0.0039 0.0027 0.0033 ( 63.77%) -0.7985* C 16 s( 26.96%)p 2.70( 72.84%)d 0.01( 0.20%) 0.0002 -0.5191 0.0031 -0.0107 -0.6784 -0.0353 -0.3915 -0.0204 -0.3364 0.0102 -0.0206 -0.0054 -0.0306 0.0081 -0.0177 0.0047 -0.0119 -0.0031 0.0041 -0.0066 434. (0.02196) BD*( 1) N 6 - C 15 ( 35.05%) 0.5920* N 6 s( 37.20%)p 1.68( 62.63%)d 0.00( 0.17%) -0.0000 -0.6099 0.0006 0.0019 -0.6845 0.0033 -0.3952 0.0019 0.0255 0.0284 -0.0314 -0.0044 0.0149 0.0018 0.0086 0.0010 -0.0181 -0.0026 0.0096 0.0018 ( 64.95%) -0.8059* C 15 s( 30.14%)p 2.31( 69.68%)d 0.01( 0.19%) 0.0008 -0.5425 0.0836 -0.0033 0.7015 0.0386 0.4050 0.0223 -0.1891 -0.0536 -0.0078 -0.0324 -0.0001 -0.0003 -0.0000 -0.0002 -0.0045 -0.0187 -0.0022 0.0194 435. (0.02411) BD*( 1) N 6 - C 18 ( 36.45%) 0.6037* N 6 s( 34.53%)p 1.89( 65.34%)d 0.00( 0.13%) -0.0002 -0.5876 -0.0030 0.0009 0.4110 -0.0236 0.2371 -0.0136 0.6536 0.0150 -0.0061 -0.0012 -0.0141 -0.0038 -0.0081 -0.0022 -0.0036 -0.0007 -0.0306 -0.0014 ( 63.55%) -0.7972* C 18 s( 26.18%)p 2.81( 73.60%)d 0.01( 0.22%) 0.0002 -0.5115 0.0130 -0.0021 -0.2843 0.0166 -0.1639 0.0096 -0.7908 -0.0511 -0.0074 -0.0103 -0.0331 0.0067 -0.0191 0.0038 -0.0043 -0.0059 -0.0218 -0.0029 436. (0.01655) BD*( 1) N 6 - H 27 ( 27.15%) 0.5211* N 6 s( 28.06%)p 2.56( 71.84%)d 0.00( 0.10%) -0.0002 -0.5297 0.0014 -0.0028 0.3328 -0.0037 0.1923 -0.0022 -0.7554 0.0048 0.0016 -0.0026 -0.0051 0.0183 -0.0029 0.0106 0.0009 -0.0015 0.0055 -0.0218 ( 72.85%) -0.8535* H 27 s( 99.68%)p 0.00( 0.32%) -0.9984 0.0037 -0.0170 -0.0059 -0.0098 -0.0034 0.0504 0.0135 437. (0.02704) BD*( 1) N 7 - C 19 ( 34.90%) 0.5907* N 7 s( 30.96%)p 2.23( 68.89%)d 0.00( 0.15%) -0.0000 -0.5564 0.0022 0.0059 -0.0815 -0.0120 0.0469 0.0069 -0.8245 0.0122 0.0174 -0.0018 -0.0090 -0.0054 0.0052 0.0031 -0.0100 0.0011 -0.0274 -0.0149 ( 65.10%) -0.8069* C 19 s( 27.04%)p 2.69( 72.74%)d 0.01( 0.22%) 0.0008 -0.5174 0.0512 0.0043 0.1307 0.0208 -0.0753 -0.0120 0.8373 0.0543 0.0102 0.0050 0.0028 0.0012 -0.0016 -0.0007 -0.0059 -0.0029 -0.0042 -0.0446 438. (0.45325) BD*( 2) N 7 - C 19 ( 24.58%) 0.4958* N 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 -0.0000 0.0000 -0.4999 0.0051 -0.8656 0.0089 0.0002 -0.0000 -0.0057 -0.0040 -0.0093 -0.0048 -0.0162 -0.0083 -0.0099 -0.0070 0.0000 0.0000 ( 75.42%) -0.8684* C 19 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) -0.0000 0.0000 -0.0000 -0.0000 -0.4989 -0.0189 -0.8641 -0.0328 0.0001 0.0000 0.0006 -0.0022 -0.0169 0.0214 -0.0293 0.0370 0.0010 -0.0038 0.0000 -0.0000 439. (0.02941) BD*( 1) N 7 - C 20 ( 36.23%) 0.6019* N 7 s( 31.31%)p 2.19( 68.61%)d 0.00( 0.07%) -0.0001 -0.5595 0.0077 0.0035 -0.5981 -0.0026 0.3455 0.0015 0.4564 -0.0266 0.0200 0.0067 -0.0011 0.0092 0.0006 -0.0053 -0.0116 -0.0039 0.0027 0.0033 ( 63.77%) -0.7985* C 20 s( 26.96%)p 2.70( 72.84%)d 0.01( 0.20%) 0.0002 -0.5191 0.0031 -0.0107 0.6782 0.0353 -0.3918 -0.0204 -0.3364 0.0102 0.0206 0.0054 0.0306 -0.0081 -0.0177 0.0047 -0.0119 -0.0031 0.0041 -0.0066 440. (0.02196) BD*( 1) N 8 - C 19 ( 35.05%) 0.5920* N 8 s( 37.20%)p 1.68( 62.63%)d 0.00( 0.17%) 0.0000 0.6099 -0.0006 -0.0019 -0.6845 0.0033 0.3952 -0.0019 -0.0255 -0.0284 -0.0314 -0.0044 0.0149 0.0018 -0.0086 -0.0010 0.0181 0.0026 -0.0096 -0.0018 ( 64.95%) -0.8059* C 19 s( 30.14%)p 2.31( 69.68%)d 0.01( 0.19%) -0.0008 0.5425 -0.0836 0.0033 0.7015 0.0386 -0.4050 -0.0223 0.1891 0.0536 -0.0078 -0.0324 -0.0001 -0.0003 0.0000 0.0002 0.0045 0.0187 0.0022 -0.0194 441. (0.02411) BD*( 1) N 8 - C 22 ( 36.45%) 0.6037* N 8 s( 34.53%)p 1.89( 65.34%)d 0.00( 0.13%) -0.0002 -0.5876 -0.0030 0.0009 -0.4109 0.0236 0.2374 -0.0136 0.6536 0.0150 0.0062 0.0012 0.0141 0.0038 -0.0081 -0.0022 -0.0035 -0.0007 -0.0306 -0.0014 ( 63.55%) -0.7972* C 22 s( 26.18%)p 2.81( 73.60%)d 0.01( 0.22%) 0.0002 -0.5115 0.0130 -0.0021 0.2841 -0.0166 -0.1643 0.0096 -0.7908 -0.0511 0.0074 0.0103 0.0331 -0.0067 -0.0191 0.0038 -0.0042 -0.0059 -0.0218 -0.0029 442. (0.01655) BD*( 1) N 8 - H 25 ( 27.15%) 0.5211* N 8 s( 28.06%)p 2.56( 71.84%)d 0.00( 0.10%) -0.0002 -0.5297 0.0014 -0.0028 -0.3329 0.0037 0.1921 -0.0022 -0.7554 0.0048 -0.0016 0.0026 0.0051 -0.0183 -0.0029 0.0105 0.0009 -0.0015 0.0055 -0.0218 ( 72.85%) -0.8535* H 25 s( 99.68%)p 0.00( 0.32%) -0.9984 0.0037 0.0170 0.0059 -0.0098 -0.0034 0.0504 0.0135 443. (0.01135) BD*( 1) C 11 - H 12 ( 37.91%) 0.6157* C 11 s( 35.41%)p 1.82( 64.58%)d 0.00( 0.01%) -0.0004 0.5950 0.0113 -0.0052 0.0002 0.0000 0.0496 0.0034 -0.8021 0.0014 0.0000 0.0000 -0.0000 -0.0000 -0.0009 -0.0017 -0.0003 -0.0033 0.0064 0.0043 ( 62.09%) -0.7880* H 12 s( 99.85%)p 0.00( 0.15%) 0.9992 -0.0008 -0.0000 -0.0000 -0.0032 -0.0017 0.0387 0.0046 444. (0.01077) BD*( 1) C 11 - C 13 ( 50.07%) 0.7076* C 11 s( 37.57%)p 1.66( 62.27%)d 0.00( 0.16%) 0.0000 0.6127 -0.0170 -0.0002 -0.0001 0.0000 0.6156 0.0260 0.4925 -0.0219 -0.0000 0.0000 -0.0000 0.0000 0.0293 -0.0068 -0.0154 0.0030 0.0207 0.0013 ( 49.93%) -0.7066* C 13 s( 38.07%)p 1.62( 61.76%)d 0.00( 0.17%) 0.0001 0.6169 -0.0091 0.0014 0.0001 0.0000 -0.5010 0.0204 -0.6043 -0.0331 -0.0000 0.0000 -0.0000 -0.0000 0.0309 -0.0073 -0.0248 -0.0017 0.0047 -0.0035 445. (0.25925) BD*( 2) C 11 - C 13 ( 51.39%) 0.7169* C 11 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 0.0000 -0.0000 0.9994 -0.0244 -0.0001 0.0000 0.0002 -0.0000 0.0154 0.0009 0.0139 0.0119 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 ( 48.61%) -0.6972* C 13 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 0.0000 0.0000 0.9993 -0.0307 -0.0001 0.0000 0.0003 -0.0000 -0.0129 -0.0089 -0.0172 -0.0036 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 446. (0.01025) BD*( 1) C 13 - H 14 ( 37.98%) 0.6163* C 13 s( 35.65%)p 1.80( 64.33%)d 0.00( 0.01%) 0.0002 -0.5970 -0.0104 0.0024 -0.0001 0.0000 -0.8003 -0.0004 0.0538 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0006 0.0022 0.0055 0.0086 0.0050 -0.0013 ( 62.02%) -0.7875* H 14 s( 99.81%)p 0.00( 0.19%) -0.9990 0.0014 0.0000 0.0000 0.0433 0.0026 -0.0034 -0.0018 447. (0.01135) BD*( 1) C 16 - H 17 ( 37.91%) 0.6157* C 16 s( 35.41%)p 1.82( 64.58%)d 0.00( 0.01%) -0.0004 0.5950 0.0113 -0.0052 -0.0430 -0.0029 -0.0246 -0.0017 -0.8021 0.0014 0.0002 0.0028 0.0008 0.0015 0.0005 0.0009 0.0001 0.0016 0.0064 0.0043 ( 62.09%) -0.7880* H 17 s( 99.85%)p 0.00( 0.15%) 0.9992 -0.0008 0.0027 0.0015 0.0016 0.0008 0.0387 0.0046 448. (0.01077) BD*( 1) C 16 - C 18 ( 50.07%) 0.7076* C 16 s( 37.57%)p 1.66( 62.27%)d 0.00( 0.16%) 0.0000 0.6127 -0.0170 -0.0002 -0.5331 -0.0225 -0.3078 -0.0130 0.4925 -0.0219 0.0134 -0.0026 -0.0254 0.0059 -0.0147 0.0034 0.0077 -0.0015 0.0207 0.0013 ( 49.93%) -0.7066* C 18 s( 38.07%)p 1.62( 61.76%)d 0.00( 0.17%) 0.0001 0.6169 -0.0091 0.0014 0.4338 -0.0177 0.2506 -0.0102 -0.6043 -0.0331 0.0215 0.0015 -0.0268 0.0063 -0.0155 0.0037 0.0124 0.0008 0.0047 -0.0035 449. (0.25925) BD*( 2) C 16 - C 18 ( 51.39%) 0.7169* C 16 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 -0.0000 0.0000 0.4996 -0.0122 -0.8656 0.0212 -0.0002 0.0000 0.0077 0.0005 0.0070 0.0060 -0.0121 -0.0103 -0.0133 -0.0008 -0.0000 -0.0000 ( 48.61%) -0.6972* C 18 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0000 -0.0000 0.4995 -0.0153 -0.8654 0.0266 -0.0003 0.0000 -0.0064 -0.0045 -0.0086 -0.0018 0.0149 0.0032 0.0111 0.0077 0.0000 0.0000 450. (0.01025) BD*( 1) C 18 - H 28 ( 37.98%) 0.6163* C 18 s( 35.65%)p 1.80( 64.33%)d 0.00( 0.01%) -0.0002 0.5970 0.0104 -0.0024 -0.6931 -0.0003 -0.4001 -0.0002 -0.0538 0.0000 0.0048 0.0074 -0.0006 0.0019 -0.0003 0.0011 0.0028 0.0043 -0.0050 0.0013 ( 62.02%) -0.7875* H 28 s( 99.81%)p 0.00( 0.19%) 0.9990 -0.0014 0.0375 0.0022 0.0217 0.0013 0.0034 0.0018 451. (0.01135) BD*( 1) C 20 - H 21 ( 37.91%) 0.6157* C 20 s( 35.41%)p 1.82( 64.58%)d 0.00( 0.01%) -0.0004 0.5950 0.0113 -0.0052 0.0428 0.0029 -0.0250 -0.0017 -0.8021 0.0014 -0.0002 -0.0028 -0.0008 -0.0015 0.0005 0.0009 0.0001 0.0016 0.0064 0.0043 ( 62.09%) -0.7880* H 21 s( 99.85%)p 0.00( 0.15%) 0.9992 -0.0008 -0.0027 -0.0015 0.0016 0.0008 0.0387 0.0046 452. (0.01077) BD*( 1) C 20 - C 22 ( 50.07%) 0.7076* C 20 s( 37.57%)p 1.66( 62.27%)d 0.00( 0.16%) 0.0000 0.6127 -0.0170 -0.0002 0.5331 0.0225 -0.3077 -0.0130 0.4925 -0.0219 -0.0134 0.0026 0.0254 -0.0059 -0.0146 0.0034 0.0077 -0.0015 0.0207 0.0013 ( 49.93%) -0.7066* C 22 s( 38.07%)p 1.62( 61.76%)d 0.00( 0.17%) 0.0001 0.6169 -0.0091 0.0014 -0.4339 0.0177 0.2504 -0.0102 -0.6043 -0.0331 -0.0215 -0.0015 0.0268 -0.0063 -0.0155 0.0037 0.0124 0.0008 0.0047 -0.0035 453. (0.25925) BD*( 2) C 20 - C 22 ( 51.39%) 0.7169* C 20 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 -0.0000 0.0000 0.4998 -0.0122 0.8655 -0.0212 -0.0002 0.0000 0.0077 0.0005 0.0070 0.0060 0.0121 0.0103 0.0133 0.0008 -0.0000 -0.0000 ( 48.61%) -0.6972* C 22 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0000 -0.0000 0.4997 -0.0153 0.8653 -0.0266 -0.0003 0.0000 -0.0064 -0.0045 -0.0086 -0.0018 -0.0149 -0.0032 -0.0111 -0.0077 0.0000 0.0000 454. (0.01025) BD*( 1) C 22 - H 23 ( 37.98%) 0.6163* C 22 s( 35.65%)p 1.80( 64.33%)d 0.00( 0.01%) 0.0002 -0.5970 -0.0104 0.0024 -0.6930 -0.0003 0.4002 0.0002 0.0538 -0.0000 0.0048 0.0074 -0.0005 0.0019 0.0003 -0.0011 -0.0027 -0.0043 0.0050 -0.0013 ( 62.02%) -0.7875* H 23 s( 99.81%)p 0.00( 0.19%) -0.9990 0.0014 0.0375 0.0022 -0.0217 -0.0013 -0.0034 -0.0018 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 ======================================================================================== 3. BD ( 3)Fe 1 - N 9 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 4. BD ( 4)Fe 1 - N 9 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 5. BD ( 1)Fe 1 - C 10 122.7 90.0 113.4 90.0 9.3 46.7 270.0 10.7 6. BD ( 1)Fe 1 - C 15 122.7 210.0 113.4 210.0 9.3 46.7 30.0 10.7 7. BD ( 1)Fe 1 - C 19 122.7 330.0 113.4 330.0 9.3 46.7 150.0 10.7 8. BD ( 1) B 2 - N 3 67.9 90.0 66.8 90.0 1.1 114.0 270.0 1.9 9. BD ( 1) B 2 - N 5 67.9 210.0 66.8 210.0 1.1 114.0 30.0 1.9 10. BD ( 1) B 2 - N 7 67.9 330.0 66.8 330.0 1.1 114.0 150.0 1.9 12. BD ( 1) N 3 - C 10 8.0 90.1 -- -- -- 168.9 270.0 3.1 13. BD ( 2) N 3 - C 10 8.0 90.1 90.0 0.0 90.0 90.0 0.0 90.0 14. BD ( 1) N 3 - C 11 118.0 90.0 121.8 90.0 3.7 68.4 270.0 6.4 15. BD ( 1) N 4 - C 10 97.5 270.0 93.9 270.0 3.6 74.2 90.0 8.3 16. BD ( 1) N 4 - C 13 151.4 90.0 146.2 90.0 5.2 20.2 270.0 8.4 17. BD ( 1) N 4 - H 26 25.5 90.0 26.9 90.0 1.4 -- -- -- 18. BD ( 1) N 5 - C 15 8.0 210.1 -- -- -- 168.9 30.0 3.1 19. BD ( 2) N 5 - C 15 8.0 210.1 90.0 120.0 90.0 90.0 120.0 90.0 20. BD ( 1) N 5 - C 16 118.0 210.0 121.8 210.0 3.7 68.4 30.0 6.4 21. BD ( 1) N 6 - C 15 97.5 30.0 93.9 30.0 3.6 74.2 210.0 8.3 22. BD ( 1) N 6 - C 18 151.4 210.0 146.2 210.0 5.2 20.2 30.0 8.4 23. BD ( 1) N 6 - H 27 25.5 210.0 26.9 210.0 1.4 -- -- -- 24. BD ( 1) N 7 - C 19 8.0 330.1 -- -- -- 168.9 150.0 3.1 25. BD ( 2) N 7 - C 19 8.0 330.1 90.0 60.0 90.0 90.0 60.0 90.0 26. BD ( 1) N 7 - C 20 118.0 330.0 121.8 330.0 3.7 68.4 150.0 6.4 27. BD ( 1) N 8 - C 19 97.5 150.0 93.9 150.0 3.6 74.2 330.0 8.3 28. BD ( 1) N 8 - C 22 151.4 330.0 146.2 330.0 5.2 20.2 150.0 8.4 29. BD ( 1) N 8 - H 25 25.5 330.0 26.9 330.0 1.4 -- -- -- 31. BD ( 1) C 11 - C 13 45.7 90.0 53.7 90.0 8.0 143.0 270.0 8.7 32. BD ( 2) C 11 - C 13 45.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 35. BD ( 1) C 16 - C 18 45.7 210.0 53.7 210.0 8.0 143.0 30.0 8.7 36. BD ( 2) C 16 - C 18 45.7 210.0 90.0 300.0 90.0 90.0 300.0 90.0 39. BD ( 1) C 20 - C 22 45.7 330.0 53.7 330.0 8.0 143.0 150.0 8.7 40. BD ( 2) C 20 - C 22 45.7 330.0 90.0 60.0 90.0 90.0 60.0 90.0 70. LP ( 1) N 4 -- -- 90.0 0.0 -- -- -- -- 71. LP ( 1) N 6 -- -- 90.0 120.0 -- -- -- -- 72. LP ( 1) N 8 -- -- 90.0 60.0 -- -- -- -- 426. BD*( 2) N 3 - C 10 8.0 90.1 90.0 0.0 90.0 90.0 0.0 90.0 432. BD*( 2) N 5 - C 15 8.0 210.1 90.0 120.0 90.0 90.0 120.0 90.0 438. BD*( 2) N 7 - C 19 8.0 330.1 90.0 60.0 90.0 90.0 60.0 90.0 445. BD*( 2) C 11 - C 13 45.7 90.0 90.0 0.0 90.0 90.0 0.0 90.0 449. BD*( 2) C 16 - C 18 45.7 210.0 90.0 300.0 90.0 90.0 300.0 90.0 453. BD*( 2) C 20 - C 22 45.7 330.0 90.0 60.0 90.0 90.0 60.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Fe 1 - N 9 /414. BD*( 1)Fe 1 - N 9 1.01 1.55 0.035 1. BD ( 1)Fe 1 - N 9 /415. BD*( 2)Fe 1 - N 9 3.57 1.11 0.057 1. BD ( 1)Fe 1 - N 9 /418. BD*( 1)Fe 1 - C 10 0.54 1.42 0.025 1. BD ( 1)Fe 1 - N 9 /419. BD*( 1)Fe 1 - C 15 0.54 1.42 0.025 1. BD ( 1)Fe 1 - N 9 /420. BD*( 1)Fe 1 - C 19 0.54 1.42 0.025 2. BD ( 2)Fe 1 - N 9 / 84. RY*( 12)Fe 1 0.68 1.91 0.033 2. BD ( 2)Fe 1 - N 9 /196. RY*( 3) N 9 0.72 1.63 0.031 2. BD ( 2)Fe 1 - N 9 /215. RY*( 7) C 10 0.66 1.51 0.029 2. BD ( 2)Fe 1 - N 9 /274. RY*( 7) C 15 0.66 1.51 0.029 2. BD ( 2)Fe 1 - N 9 /326. RY*( 7) C 19 0.66 1.51 0.029 2. BD ( 2)Fe 1 - N 9 /414. BD*( 1)Fe 1 - N 9 31.14 0.92 0.153 2. BD ( 2)Fe 1 - N 9 /415. BD*( 2)Fe 1 - N 9 3.48 0.49 0.037 2. BD ( 2)Fe 1 - N 9 /418. BD*( 1)Fe 1 - C 10 17.13 0.80 0.104 2. BD ( 2)Fe 1 - N 9 /419. BD*( 1)Fe 1 - C 15 17.13 0.80 0.104 2. BD ( 2)Fe 1 - N 9 /420. BD*( 1)Fe 1 - C 19 17.13 0.80 0.104 2. BD ( 2)Fe 1 - N 9 /421. BD*( 1) B 2 - N 3 0.55 0.85 0.020 2. BD ( 2)Fe 1 - N 9 /422. BD*( 1) B 2 - N 5 0.55 0.85 0.020 2. BD ( 2)Fe 1 - N 9 /423. BD*( 1) B 2 - N 7 0.55 0.85 0.020 2. BD ( 2)Fe 1 - N 9 /424. BD*( 1) B 2 - H 24 0.69 1.04 0.024 2. BD ( 2)Fe 1 - N 9 /428. BD*( 1) N 4 - C 10 1.80 1.02 0.039 2. BD ( 2)Fe 1 - N 9 /434. BD*( 1) N 6 - C 15 1.80 1.02 0.039 2. BD ( 2)Fe 1 - N 9 /440. BD*( 1) N 8 - C 19 1.80 1.02 0.039 3. BD ( 3)Fe 1 - N 9 / 73. RY*( 1)Fe 1 0.63 1.46 0.028 3. BD ( 3)Fe 1 - N 9 /214. RY*( 6) C 10 0.58 1.25 0.025 3. BD ( 3)Fe 1 - N 9 /416. BD*( 3)Fe 1 - N 9 1.88 0.52 0.028 3. BD ( 3)Fe 1 - N 9 /419. BD*( 1)Fe 1 - C 15 17.49 0.70 0.099 3. BD ( 3)Fe 1 - N 9 /420. BD*( 1)Fe 1 - C 19 17.49 0.70 0.099 3. BD ( 3)Fe 1 - N 9 /426. BD*( 2) N 3 - C 10 2.72 0.36 0.031 3. BD ( 3)Fe 1 - N 9 /431. BD*( 1) N 5 - C 15 0.93 0.92 0.027 3. BD ( 3)Fe 1 - N 9 /432. BD*( 2) N 5 - C 15 0.68 0.36 0.015 3. BD ( 3)Fe 1 - N 9 /437. BD*( 1) N 7 - C 19 0.93 0.92 0.027 3. BD ( 3)Fe 1 - N 9 /438. BD*( 2) N 7 - C 19 0.68 0.36 0.015 4. BD ( 4)Fe 1 - N 9 / 74. RY*( 2)Fe 1 0.63 1.46 0.028 4. BD ( 4)Fe 1 - N 9 /417. BD*( 4)Fe 1 - N 9 1.88 0.52 0.028 4. BD ( 4)Fe 1 - N 9 /418. BD*( 1)Fe 1 - C 10 23.32 0.70 0.114 4. BD ( 4)Fe 1 - N 9 /419. BD*( 1)Fe 1 - C 15 5.83 0.70 0.057 4. BD ( 4)Fe 1 - N 9 /420. BD*( 1)Fe 1 - C 19 5.83 0.70 0.057 4. BD ( 4)Fe 1 - N 9 /425. BD*( 1) N 3 - C 10 1.24 0.92 0.031 4. BD ( 4)Fe 1 - N 9 /432. BD*( 2) N 5 - C 15 2.04 0.36 0.027 4. BD ( 4)Fe 1 - N 9 /438. BD*( 2) N 7 - C 19 2.04 0.36 0.027 5. BD ( 1)Fe 1 - C 10 /105. RY*( 2) N 3 1.06 1.83 0.040 5. BD ( 1)Fe 1 - C 10 /119. RY*( 1) N 4 1.52 1.87 0.049 5. BD ( 1)Fe 1 - C 10 /415. BD*( 2)Fe 1 - N 9 6.10 0.56 0.053 5. BD ( 1)Fe 1 - C 10 /417. BD*( 4)Fe 1 - N 9 7.61 0.70 0.066 5. BD ( 1)Fe 1 - C 10 /418. BD*( 1)Fe 1 - C 10 1.33 0.88 0.031 5. BD ( 1)Fe 1 - C 10 /419. BD*( 1)Fe 1 - C 15 3.07 0.88 0.046 5. BD ( 1)Fe 1 - C 10 /420. BD*( 1)Fe 1 - C 19 3.07 0.88 0.046 5. BD ( 1)Fe 1 - C 10 /421. BD*( 1) B 2 - N 3 1.58 0.93 0.035 5. BD ( 1)Fe 1 - C 10 /422. BD*( 1) B 2 - N 5 0.69 0.93 0.023 5. BD ( 1)Fe 1 - C 10 /423. BD*( 1) B 2 - N 7 0.69 0.93 0.023 5. BD ( 1)Fe 1 - C 10 /424. BD*( 1) B 2 - H 24 1.34 1.11 0.035 5. BD ( 1)Fe 1 - C 10 /427. BD*( 1) N 3 - C 11 6.79 1.04 0.076 5. BD ( 1)Fe 1 - C 10 /429. BD*( 1) N 4 - C 13 6.15 1.02 0.072 5. BD ( 1)Fe 1 - C 10 /432. BD*( 2) N 5 - C 15 1.75 0.54 0.030 5. BD ( 1)Fe 1 - C 10 /434. BD*( 1) N 6 - C 15 1.58 1.10 0.038 5. BD ( 1)Fe 1 - C 10 /438. BD*( 2) N 7 - C 19 1.74 0.54 0.030 5. BD ( 1)Fe 1 - C 10 /440. BD*( 1) N 8 - C 19 1.58 1.10 0.038 6. BD ( 1)Fe 1 - C 15 /135. RY*( 2) N 5 1.06 1.83 0.040 6. BD ( 1)Fe 1 - C 15 /149. RY*( 1) N 6 1.52 1.87 0.049 6. BD ( 1)Fe 1 - C 15 /415. BD*( 2)Fe 1 - N 9 6.10 0.56 0.053 6. BD ( 1)Fe 1 - C 15 /416. BD*( 3)Fe 1 - N 9 5.71 0.70 0.057 6. BD ( 1)Fe 1 - C 15 /417. BD*( 4)Fe 1 - N 9 1.90 0.70 0.033 6. BD ( 1)Fe 1 - C 15 /418. BD*( 1)Fe 1 - C 10 3.07 0.88 0.046 6. BD ( 1)Fe 1 - C 15 /419. BD*( 1)Fe 1 - C 15 1.33 0.88 0.031 6. BD ( 1)Fe 1 - C 15 /420. BD*( 1)Fe 1 - C 19 3.07 0.88 0.046 6. BD ( 1)Fe 1 - C 15 /421. BD*( 1) B 2 - N 3 0.69 0.93 0.023 6. BD ( 1)Fe 1 - C 15 /422. BD*( 1) B 2 - N 5 1.58 0.93 0.035 6. BD ( 1)Fe 1 - C 15 /423. BD*( 1) B 2 - N 7 0.69 0.93 0.023 6. BD ( 1)Fe 1 - C 15 /424. BD*( 1) B 2 - H 24 1.34 1.11 0.035 6. BD ( 1)Fe 1 - C 15 /426. BD*( 2) N 3 - C 10 1.74 0.54 0.030 6. BD ( 1)Fe 1 - C 15 /428. BD*( 1) N 4 - C 10 1.58 1.10 0.038 6. BD ( 1)Fe 1 - C 15 /433. BD*( 1) N 5 - C 16 6.79 1.04 0.076 6. BD ( 1)Fe 1 - C 15 /435. BD*( 1) N 6 - C 18 6.15 1.02 0.072 6. BD ( 1)Fe 1 - C 15 /438. BD*( 2) N 7 - C 19 1.75 0.54 0.030 6. BD ( 1)Fe 1 - C 15 /440. BD*( 1) N 8 - C 19 1.58 1.10 0.038 7. BD ( 1)Fe 1 - C 19 /165. RY*( 2) N 7 1.06 1.83 0.040 7. BD ( 1)Fe 1 - C 19 /179. RY*( 1) N 8 1.52 1.87 0.049 7. BD ( 1)Fe 1 - C 19 /415. BD*( 2)Fe 1 - N 9 6.10 0.56 0.053 7. BD ( 1)Fe 1 - C 19 /416. BD*( 3)Fe 1 - N 9 5.71 0.70 0.057 7. BD ( 1)Fe 1 - C 19 /417. BD*( 4)Fe 1 - N 9 1.90 0.70 0.033 7. BD ( 1)Fe 1 - C 19 /418. BD*( 1)Fe 1 - C 10 3.07 0.88 0.046 7. BD ( 1)Fe 1 - C 19 /419. BD*( 1)Fe 1 - C 15 3.07 0.88 0.046 7. BD ( 1)Fe 1 - C 19 /420. BD*( 1)Fe 1 - C 19 1.33 0.88 0.031 7. BD ( 1)Fe 1 - C 19 /421. BD*( 1) B 2 - N 3 0.69 0.93 0.023 7. BD ( 1)Fe 1 - C 19 /422. BD*( 1) B 2 - N 5 0.69 0.93 0.023 7. BD ( 1)Fe 1 - C 19 /423. BD*( 1) B 2 - N 7 1.58 0.93 0.035 7. BD ( 1)Fe 1 - C 19 /424. BD*( 1) B 2 - H 24 1.34 1.11 0.035 7. BD ( 1)Fe 1 - C 19 /426. BD*( 2) N 3 - C 10 1.75 0.54 0.030 7. BD ( 1)Fe 1 - C 19 /428. BD*( 1) N 4 - C 10 1.58 1.10 0.038 7. BD ( 1)Fe 1 - C 19 /432. BD*( 2) N 5 - C 15 1.74 0.54 0.030 7. BD ( 1)Fe 1 - C 19 /434. BD*( 1) N 6 - C 15 1.58 1.10 0.038 7. BD ( 1)Fe 1 - C 19 /439. BD*( 1) N 7 - C 20 6.79 1.04 0.076 7. BD ( 1)Fe 1 - C 19 /441. BD*( 1) N 8 - C 22 6.15 1.02 0.072 8. BD ( 1) B 2 - N 3 /134. RY*( 1) N 5 0.79 1.90 0.035 8. BD ( 1) B 2 - N 3 /164. RY*( 1) N 7 0.79 1.90 0.035 8. BD ( 1) B 2 - N 3 /209. RY*( 1) C 10 1.80 1.75 0.051 8. BD ( 1) B 2 - N 3 /224. RY*( 1) C 11 0.77 1.85 0.034 8. BD ( 1) B 2 - N 3 /425. BD*( 1) N 3 - C 10 5.53 1.31 0.076 8. BD ( 1) B 2 - N 3 /427. BD*( 1) N 3 - C 11 3.09 1.26 0.056 8. BD ( 1) B 2 - N 3 /428. BD*( 1) N 4 - C 10 2.74 1.31 0.054 8. BD ( 1) B 2 - N 3 /432. BD*( 2) N 5 - C 15 0.62 0.76 0.022 8. BD ( 1) B 2 - N 3 /433. BD*( 1) N 5 - C 16 0.99 1.26 0.032 8. BD ( 1) B 2 - N 3 /438. BD*( 2) N 7 - C 19 0.62 0.76 0.022 8. BD ( 1) B 2 - N 3 /439. BD*( 1) N 7 - C 20 0.99 1.26 0.032 8. BD ( 1) B 2 - N 3 /444. BD*( 1) C 11 - C 13 1.66 1.41 0.043 9. BD ( 1) B 2 - N 5 /104. RY*( 1) N 3 0.79 1.90 0.035 9. BD ( 1) B 2 - N 5 /164. RY*( 1) N 7 0.79 1.90 0.035 9. BD ( 1) B 2 - N 5 /268. RY*( 1) C 15 1.80 1.75 0.051 9. BD ( 1) B 2 - N 5 /283. RY*( 1) C 16 0.77 1.85 0.034 9. BD ( 1) B 2 - N 5 /426. BD*( 2) N 3 - C 10 0.62 0.76 0.022 9. BD ( 1) B 2 - N 5 /427. BD*( 1) N 3 - C 11 0.99 1.26 0.032 9. BD ( 1) B 2 - N 5 /431. BD*( 1) N 5 - C 15 5.53 1.31 0.076 9. BD ( 1) B 2 - N 5 /433. BD*( 1) N 5 - C 16 3.09 1.26 0.056 9. BD ( 1) B 2 - N 5 /434. BD*( 1) N 6 - C 15 2.74 1.31 0.054 9. BD ( 1) B 2 - N 5 /438. BD*( 2) N 7 - C 19 0.62 0.76 0.022 9. BD ( 1) B 2 - N 5 /439. BD*( 1) N 7 - C 20 0.99 1.26 0.032 9. BD ( 1) B 2 - N 5 /448. BD*( 1) C 16 - C 18 1.66 1.41 0.043 10. BD ( 1) B 2 - N 7 /104. RY*( 1) N 3 0.79 1.90 0.035 10. BD ( 1) B 2 - N 7 /134. RY*( 1) N 5 0.79 1.90 0.035 10. BD ( 1) B 2 - N 7 /320. RY*( 1) C 19 1.80 1.75 0.051 10. BD ( 1) B 2 - N 7 /335. RY*( 1) C 20 0.77 1.85 0.034 10. BD ( 1) B 2 - N 7 /426. BD*( 2) N 3 - C 10 0.62 0.76 0.022 10. BD ( 1) B 2 - N 7 /427. BD*( 1) N 3 - C 11 0.99 1.26 0.032 10. BD ( 1) B 2 - N 7 /432. BD*( 2) N 5 - C 15 0.62 0.76 0.022 10. BD ( 1) B 2 - N 7 /433. BD*( 1) N 5 - C 16 0.99 1.26 0.032 10. BD ( 1) B 2 - N 7 /437. BD*( 1) N 7 - C 19 5.53 1.31 0.076 10. BD ( 1) B 2 - N 7 /439. BD*( 1) N 7 - C 20 3.09 1.26 0.056 10. BD ( 1) B 2 - N 7 /440. BD*( 1) N 8 - C 19 2.74 1.31 0.054 10. BD ( 1) B 2 - N 7 /452. BD*( 1) C 20 - C 22 1.66 1.41 0.043 11. BD ( 1) B 2 - H 24 /425. BD*( 1) N 3 - C 10 3.50 1.06 0.054 11. BD ( 1) B 2 - H 24 /431. BD*( 1) N 5 - C 15 3.50 1.06 0.054 11. BD ( 1) B 2 - H 24 /437. BD*( 1) N 7 - C 19 3.50 1.06 0.054 12. BD ( 1) N 3 - C 10 / 90. RY*( 2) B 2 0.67 1.63 0.030 12. BD ( 1) N 3 - C 10 /121. RY*( 3) N 4 0.56 2.38 0.033 12. BD ( 1) N 3 - C 10 /224. RY*( 1) C 11 0.98 2.00 0.040 12. BD ( 1) N 3 - C 10 /225. RY*( 2) C 11 0.84 1.66 0.034 12. BD ( 1) N 3 - C 10 /415. BD*( 2)Fe 1 - N 9 1.31 0.94 0.032 12. BD ( 1) N 3 - C 10 /417. BD*( 4)Fe 1 - N 9 1.60 1.07 0.037 12. BD ( 1) N 3 - C 10 /418. BD*( 1)Fe 1 - C 10 1.60 1.25 0.041 12. BD ( 1) N 3 - C 10 /421. BD*( 1) B 2 - N 3 4.54 1.30 0.069 12. BD ( 1) N 3 - C 10 /427. BD*( 1) N 3 - C 11 2.49 1.41 0.053 12. BD ( 1) N 3 - C 10 /430. BD*( 1) N 4 - H 26 4.58 1.35 0.070 12. BD ( 1) N 3 - C 10 /443. BD*( 1) C 11 - H 12 3.28 1.41 0.061 13. BD ( 2) N 3 - C 10 / 92. RY*( 4) B 2 0.85 1.11 0.028 13. BD ( 2) N 3 - C 10 /120. RY*( 2) N 4 0.72 1.36 0.029 13. BD ( 2) N 3 - C 10 /226. RY*( 3) C 11 2.93 1.42 0.060 13. BD ( 2) N 3 - C 10 /422. BD*( 1) B 2 - N 5 4.05 0.82 0.053 13. BD ( 2) N 3 - C 10 /423. BD*( 1) B 2 - N 7 4.05 0.82 0.053 13. BD ( 2) N 3 - C 10 /445. BD*( 2) C 11 - C 13 31.70 0.48 0.113 14. BD ( 1) N 3 - C 11 /211. RY*( 3) C 10 1.03 1.61 0.037 14. BD ( 1) N 3 - C 11 /213. RY*( 5) C 10 1.30 1.82 0.044 14. BD ( 1) N 3 - C 11 /247. RY*( 2) C 13 1.02 1.56 0.036 14. BD ( 1) N 3 - C 11 /249. RY*( 4) C 13 0.66 1.63 0.029 14. BD ( 1) N 3 - C 11 /418. BD*( 1)Fe 1 - C 10 2.39 1.23 0.049 14. BD ( 1) N 3 - C 11 /421. BD*( 1) B 2 - N 3 3.78 1.29 0.063 14. BD ( 1) N 3 - C 11 /425. BD*( 1) N 3 - C 10 2.52 1.45 0.054 14. BD ( 1) N 3 - C 11 /428. BD*( 1) N 4 - C 10 1.53 1.45 0.042 14. BD ( 1) N 3 - C 11 /429. BD*( 1) N 4 - C 13 1.63 1.37 0.042 14. BD ( 1) N 3 - C 11 /444. BD*( 1) C 11 - C 13 1.13 1.55 0.037 14. BD ( 1) N 3 - C 11 /446. BD*( 1) C 13 - H 14 4.72 1.38 0.072 15. BD ( 1) N 4 - C 10 /106. RY*( 3) N 3 0.57 2.21 0.032 15. BD ( 1) N 4 - C 10 /246. RY*( 1) C 13 0.68 1.96 0.033 15. BD ( 1) N 4 - C 10 /247. RY*( 2) C 13 1.26 1.62 0.041 15. BD ( 1) N 4 - C 10 /417. BD*( 4)Fe 1 - N 9 1.49 1.12 0.037 15. BD ( 1) N 4 - C 10 /418. BD*( 1)Fe 1 - C 10 1.08 1.29 0.034 15. BD ( 1) N 4 - C 10 /419. BD*( 1)Fe 1 - C 15 0.51 1.29 0.023 15. BD ( 1) N 4 - C 10 /420. BD*( 1)Fe 1 - C 19 0.51 1.29 0.023 15. BD ( 1) N 4 - C 10 /421. BD*( 1) B 2 - N 3 4.09 1.35 0.067 15. BD ( 1) N 4 - C 10 /429. BD*( 1) N 4 - C 13 2.19 1.44 0.050 15. BD ( 1) N 4 - C 10 /430. BD*( 1) N 4 - H 26 1.20 1.39 0.036 15. BD ( 1) N 4 - C 10 /446. BD*( 1) C 13 - H 14 2.71 1.44 0.056 16. BD ( 1) N 4 - C 13 /209. RY*( 1) C 10 2.34 1.91 0.060 16. BD ( 1) N 4 - C 13 /211. RY*( 3) C 10 1.65 1.63 0.046 16. BD ( 1) N 4 - C 13 /225. RY*( 2) C 11 0.61 1.67 0.029 16. BD ( 1) N 4 - C 13 /227. RY*( 4) C 11 0.86 1.65 0.034 16. BD ( 1) N 4 - C 13 /418. BD*( 1)Fe 1 - C 10 2.32 1.25 0.049 16. BD ( 1) N 4 - C 13 /425. BD*( 1) N 3 - C 10 1.54 1.47 0.043 16. BD ( 1) N 4 - C 13 /427. BD*( 1) N 3 - C 11 1.57 1.41 0.042 16. BD ( 1) N 4 - C 13 /428. BD*( 1) N 4 - C 10 2.47 1.47 0.054 16. BD ( 1) N 4 - C 13 /430. BD*( 1) N 4 - H 26 0.67 1.35 0.027 16. BD ( 1) N 4 - C 13 /443. BD*( 1) C 11 - H 12 4.87 1.41 0.074 16. BD ( 1) N 4 - C 13 /444. BD*( 1) C 11 - C 13 0.97 1.57 0.035 17. BD ( 1) N 4 - H 26 /209. RY*( 1) C 10 1.11 1.80 0.040 17. BD ( 1) N 4 - H 26 /211. RY*( 3) C 10 0.50 1.52 0.025 17. BD ( 1) N 4 - H 26 /246. RY*( 1) C 13 0.54 1.81 0.028 17. BD ( 1) N 4 - H 26 /425. BD*( 1) N 3 - C 10 2.06 1.36 0.047 17. BD ( 1) N 4 - H 26 /428. BD*( 1) N 4 - C 10 1.14 1.36 0.035 17. BD ( 1) N 4 - H 26 /444. BD*( 1) C 11 - C 13 1.53 1.46 0.042 18. BD ( 1) N 5 - C 15 / 91. RY*( 3) B 2 0.50 1.63 0.026 18. BD ( 1) N 5 - C 15 /151. RY*( 3) N 6 0.56 2.38 0.033 18. BD ( 1) N 5 - C 15 /283. RY*( 1) C 16 0.98 2.00 0.040 18. BD ( 1) N 5 - C 15 /284. RY*( 2) C 16 0.84 1.66 0.034 18. BD ( 1) N 5 - C 15 /415. BD*( 2)Fe 1 - N 9 1.31 0.94 0.032 18. BD ( 1) N 5 - C 15 /416. BD*( 3)Fe 1 - N 9 1.20 1.07 0.032 18. BD ( 1) N 5 - C 15 /419. BD*( 1)Fe 1 - C 15 1.60 1.25 0.041 18. BD ( 1) N 5 - C 15 /422. BD*( 1) B 2 - N 5 4.54 1.30 0.069 18. BD ( 1) N 5 - C 15 /433. BD*( 1) N 5 - C 16 2.49 1.41 0.053 18. BD ( 1) N 5 - C 15 /436. BD*( 1) N 6 - H 27 4.58 1.35 0.070 18. BD ( 1) N 5 - C 15 /447. BD*( 1) C 16 - H 17 3.28 1.41 0.061 19. BD ( 2) N 5 - C 15 / 93. RY*( 5) B 2 0.64 1.11 0.025 19. BD ( 2) N 5 - C 15 /150. RY*( 2) N 6 0.72 1.36 0.029 19. BD ( 2) N 5 - C 15 /285. RY*( 3) C 16 2.93 1.42 0.060 19. BD ( 2) N 5 - C 15 /421. BD*( 1) B 2 - N 3 4.05 0.82 0.053 19. BD ( 2) N 5 - C 15 /423. BD*( 1) B 2 - N 7 4.05 0.82 0.053 19. BD ( 2) N 5 - C 15 /449. BD*( 2) C 16 - C 18 31.70 0.48 0.113 20. BD ( 1) N 5 - C 16 /270. RY*( 3) C 15 1.03 1.61 0.037 20. BD ( 1) N 5 - C 16 /272. RY*( 5) C 15 1.30 1.82 0.044 20. BD ( 1) N 5 - C 16 /306. RY*( 2) C 18 1.02 1.56 0.036 20. BD ( 1) N 5 - C 16 /308. RY*( 4) C 18 0.66 1.63 0.029 20. BD ( 1) N 5 - C 16 /419. BD*( 1)Fe 1 - C 15 2.39 1.23 0.049 20. BD ( 1) N 5 - C 16 /422. BD*( 1) B 2 - N 5 3.78 1.29 0.063 20. BD ( 1) N 5 - C 16 /431. BD*( 1) N 5 - C 15 2.52 1.45 0.054 20. BD ( 1) N 5 - C 16 /434. BD*( 1) N 6 - C 15 1.53 1.45 0.042 20. BD ( 1) N 5 - C 16 /435. BD*( 1) N 6 - C 18 1.63 1.37 0.042 20. BD ( 1) N 5 - C 16 /448. BD*( 1) C 16 - C 18 1.13 1.55 0.037 20. BD ( 1) N 5 - C 16 /450. BD*( 1) C 18 - H 28 4.72 1.38 0.072 21. BD ( 1) N 6 - C 15 /136. RY*( 3) N 5 0.57 2.21 0.032 21. BD ( 1) N 6 - C 15 /305. RY*( 1) C 18 0.68 1.96 0.033 21. BD ( 1) N 6 - C 15 /306. RY*( 2) C 18 1.26 1.62 0.041 21. BD ( 1) N 6 - C 15 /416. BD*( 3)Fe 1 - N 9 1.11 1.12 0.032 21. BD ( 1) N 6 - C 15 /418. BD*( 1)Fe 1 - C 10 0.51 1.29 0.023 21. BD ( 1) N 6 - C 15 /419. BD*( 1)Fe 1 - C 15 1.08 1.29 0.034 21. BD ( 1) N 6 - C 15 /420. BD*( 1)Fe 1 - C 19 0.51 1.29 0.023 21. BD ( 1) N 6 - C 15 /422. BD*( 1) B 2 - N 5 4.09 1.35 0.067 21. BD ( 1) N 6 - C 15 /435. BD*( 1) N 6 - C 18 2.19 1.44 0.050 21. BD ( 1) N 6 - C 15 /436. BD*( 1) N 6 - H 27 1.20 1.39 0.036 21. BD ( 1) N 6 - C 15 /450. BD*( 1) C 18 - H 28 2.71 1.44 0.056 22. BD ( 1) N 6 - C 18 /268. RY*( 1) C 15 2.34 1.91 0.060 22. BD ( 1) N 6 - C 18 /270. RY*( 3) C 15 1.65 1.63 0.046 22. BD ( 1) N 6 - C 18 /284. RY*( 2) C 16 0.61 1.67 0.029 22. BD ( 1) N 6 - C 18 /286. RY*( 4) C 16 0.86 1.65 0.034 22. BD ( 1) N 6 - C 18 /419. BD*( 1)Fe 1 - C 15 2.32 1.25 0.049 22. BD ( 1) N 6 - C 18 /431. BD*( 1) N 5 - C 15 1.54 1.47 0.043 22. BD ( 1) N 6 - C 18 /433. BD*( 1) N 5 - C 16 1.57 1.41 0.042 22. BD ( 1) N 6 - C 18 /434. BD*( 1) N 6 - C 15 2.47 1.47 0.054 22. BD ( 1) N 6 - C 18 /436. BD*( 1) N 6 - H 27 0.67 1.35 0.027 22. BD ( 1) N 6 - C 18 /447. BD*( 1) C 16 - H 17 4.87 1.41 0.074 22. BD ( 1) N 6 - C 18 /448. BD*( 1) C 16 - C 18 0.97 1.57 0.035 23. BD ( 1) N 6 - H 27 /268. RY*( 1) C 15 1.11 1.80 0.040 23. BD ( 1) N 6 - H 27 /270. RY*( 3) C 15 0.50 1.52 0.025 23. BD ( 1) N 6 - H 27 /305. RY*( 1) C 18 0.54 1.81 0.028 23. BD ( 1) N 6 - H 27 /431. BD*( 1) N 5 - C 15 2.06 1.36 0.047 23. BD ( 1) N 6 - H 27 /434. BD*( 1) N 6 - C 15 1.14 1.36 0.035 23. BD ( 1) N 6 - H 27 /448. BD*( 1) C 16 - C 18 1.53 1.46 0.042 24. BD ( 1) N 7 - C 19 / 91. RY*( 3) B 2 0.50 1.63 0.026 24. BD ( 1) N 7 - C 19 /181. RY*( 3) N 8 0.56 2.38 0.033 24. BD ( 1) N 7 - C 19 /335. RY*( 1) C 20 0.98 2.00 0.040 24. BD ( 1) N 7 - C 19 /336. RY*( 2) C 20 0.84 1.66 0.034 24. BD ( 1) N 7 - C 19 /415. BD*( 2)Fe 1 - N 9 1.31 0.94 0.032 24. BD ( 1) N 7 - C 19 /416. BD*( 3)Fe 1 - N 9 1.20 1.07 0.032 24. BD ( 1) N 7 - C 19 /420. BD*( 1)Fe 1 - C 19 1.60 1.25 0.041 24. BD ( 1) N 7 - C 19 /423. BD*( 1) B 2 - N 7 4.54 1.30 0.069 24. BD ( 1) N 7 - C 19 /439. BD*( 1) N 7 - C 20 2.49 1.41 0.053 24. BD ( 1) N 7 - C 19 /442. BD*( 1) N 8 - H 25 4.58 1.35 0.070 24. BD ( 1) N 7 - C 19 /451. BD*( 1) C 20 - H 21 3.28 1.41 0.061 25. BD ( 2) N 7 - C 19 / 93. RY*( 5) B 2 0.64 1.11 0.025 25. BD ( 2) N 7 - C 19 /180. RY*( 2) N 8 0.72 1.36 0.029 25. BD ( 2) N 7 - C 19 /337. RY*( 3) C 20 2.93 1.42 0.060 25. BD ( 2) N 7 - C 19 /421. BD*( 1) B 2 - N 3 4.05 0.82 0.053 25. BD ( 2) N 7 - C 19 /422. BD*( 1) B 2 - N 5 4.05 0.82 0.053 25. BD ( 2) N 7 - C 19 /453. BD*( 2) C 20 - C 22 31.70 0.48 0.113 26. BD ( 1) N 7 - C 20 /322. RY*( 3) C 19 1.03 1.61 0.037 26. BD ( 1) N 7 - C 20 /324. RY*( 5) C 19 1.30 1.82 0.044 26. BD ( 1) N 7 - C 20 /358. RY*( 2) C 22 1.02 1.56 0.036 26. BD ( 1) N 7 - C 20 /360. RY*( 4) C 22 0.66 1.63 0.029 26. BD ( 1) N 7 - C 20 /420. BD*( 1)Fe 1 - C 19 2.39 1.23 0.049 26. BD ( 1) N 7 - C 20 /423. BD*( 1) B 2 - N 7 3.78 1.29 0.063 26. BD ( 1) N 7 - C 20 /437. BD*( 1) N 7 - C 19 2.52 1.45 0.054 26. BD ( 1) N 7 - C 20 /440. BD*( 1) N 8 - C 19 1.53 1.45 0.042 26. BD ( 1) N 7 - C 20 /441. BD*( 1) N 8 - C 22 1.63 1.37 0.042 26. BD ( 1) N 7 - C 20 /452. BD*( 1) C 20 - C 22 1.13 1.55 0.037 26. BD ( 1) N 7 - C 20 /454. BD*( 1) C 22 - H 23 4.72 1.38 0.072 27. BD ( 1) N 8 - C 19 /166. RY*( 3) N 7 0.57 2.21 0.032 27. BD ( 1) N 8 - C 19 /357. RY*( 1) C 22 0.68 1.96 0.033 27. BD ( 1) N 8 - C 19 /358. RY*( 2) C 22 1.26 1.62 0.041 27. BD ( 1) N 8 - C 19 /416. BD*( 3)Fe 1 - N 9 1.11 1.12 0.032 27. BD ( 1) N 8 - C 19 /418. BD*( 1)Fe 1 - C 10 0.51 1.29 0.023 27. BD ( 1) N 8 - C 19 /419. BD*( 1)Fe 1 - C 15 0.51 1.29 0.023 27. BD ( 1) N 8 - C 19 /420. BD*( 1)Fe 1 - C 19 1.08 1.29 0.034 27. BD ( 1) N 8 - C 19 /423. BD*( 1) B 2 - N 7 4.09 1.35 0.067 27. BD ( 1) N 8 - C 19 /441. BD*( 1) N 8 - C 22 2.19 1.44 0.050 27. BD ( 1) N 8 - C 19 /442. BD*( 1) N 8 - H 25 1.20 1.39 0.036 27. BD ( 1) N 8 - C 19 /454. BD*( 1) C 22 - H 23 2.71 1.44 0.056 28. BD ( 1) N 8 - C 22 /320. RY*( 1) C 19 2.34 1.91 0.060 28. BD ( 1) N 8 - C 22 /322. RY*( 3) C 19 1.65 1.63 0.046 28. BD ( 1) N 8 - C 22 /336. RY*( 2) C 20 0.61 1.67 0.029 28. BD ( 1) N 8 - C 22 /338. RY*( 4) C 20 0.86 1.65 0.034 28. BD ( 1) N 8 - C 22 /420. BD*( 1)Fe 1 - C 19 2.32 1.25 0.049 28. BD ( 1) N 8 - C 22 /437. BD*( 1) N 7 - C 19 1.54 1.47 0.043 28. BD ( 1) N 8 - C 22 /439. BD*( 1) N 7 - C 20 1.57 1.41 0.042 28. BD ( 1) N 8 - C 22 /440. BD*( 1) N 8 - C 19 2.47 1.47 0.054 28. BD ( 1) N 8 - C 22 /442. BD*( 1) N 8 - H 25 0.67 1.35 0.027 28. BD ( 1) N 8 - C 22 /451. BD*( 1) C 20 - H 21 4.87 1.41 0.074 28. BD ( 1) N 8 - C 22 /452. BD*( 1) C 20 - C 22 0.97 1.57 0.035 29. BD ( 1) N 8 - H 25 /320. RY*( 1) C 19 1.11 1.80 0.040 29. BD ( 1) N 8 - H 25 /322. RY*( 3) C 19 0.50 1.52 0.025 29. BD ( 1) N 8 - H 25 /357. RY*( 1) C 22 0.54 1.81 0.028 29. BD ( 1) N 8 - H 25 /437. BD*( 1) N 7 - C 19 2.06 1.36 0.047 29. BD ( 1) N 8 - H 25 /440. BD*( 1) N 8 - C 19 1.14 1.36 0.035 29. BD ( 1) N 8 - H 25 /452. BD*( 1) C 20 - C 22 1.53 1.46 0.042 30. BD ( 1) C 11 - H 12 /421. BD*( 1) B 2 - N 3 0.65 1.06 0.024 30. BD ( 1) C 11 - H 12 /425. BD*( 1) N 3 - C 10 3.85 1.23 0.061 30. BD ( 1) C 11 - H 12 /429. BD*( 1) N 4 - C 13 2.35 1.15 0.046 30. BD ( 1) C 11 - H 12 /444. BD*( 1) C 11 - C 13 1.80 1.33 0.044 31. BD ( 1) C 11 - C 13 /105. RY*( 2) N 3 0.51 2.14 0.030 31. BD ( 1) C 11 - C 13 /209. RY*( 1) C 10 0.60 1.85 0.030 31. BD ( 1) C 11 - C 13 /421. BD*( 1) B 2 - N 3 5.54 1.24 0.074 31. BD ( 1) C 11 - C 13 /427. BD*( 1) N 3 - C 11 0.91 1.35 0.031 31. BD ( 1) C 11 - C 13 /429. BD*( 1) N 4 - C 13 0.66 1.33 0.026 31. BD ( 1) C 11 - C 13 /430. BD*( 1) N 4 - H 26 4.94 1.28 0.071 31. BD ( 1) C 11 - C 13 /443. BD*( 1) C 11 - H 12 1.77 1.34 0.044 31. BD ( 1) C 11 - C 13 /446. BD*( 1) C 13 - H 14 1.86 1.33 0.045 32. BD ( 2) C 11 - C 13 /107. RY*( 4) N 3 0.53 2.41 0.033 32. BD ( 2) C 11 - C 13 /120. RY*( 2) N 4 1.21 1.32 0.036 32. BD ( 2) C 11 - C 13 /426. BD*( 2) N 3 - C 10 14.38 0.40 0.075 33. BD ( 1) C 13 - H 14 /427. BD*( 1) N 3 - C 11 2.36 1.18 0.047 33. BD ( 1) C 13 - H 14 /428. BD*( 1) N 4 - C 10 3.65 1.24 0.060 33. BD ( 1) C 13 - H 14 /444. BD*( 1) C 11 - C 13 2.00 1.34 0.046 34. BD ( 1) C 16 - H 17 /422. BD*( 1) B 2 - N 5 0.65 1.06 0.024 34. BD ( 1) C 16 - H 17 /431. BD*( 1) N 5 - C 15 3.85 1.23 0.061 34. BD ( 1) C 16 - H 17 /435. BD*( 1) N 6 - C 18 2.35 1.15 0.046 34. BD ( 1) C 16 - H 17 /448. BD*( 1) C 16 - C 18 1.80 1.33 0.044 35. BD ( 1) C 16 - C 18 /135. RY*( 2) N 5 0.51 2.14 0.030 35. BD ( 1) C 16 - C 18 /268. RY*( 1) C 15 0.60 1.85 0.030 35. BD ( 1) C 16 - C 18 /422. BD*( 1) B 2 - N 5 5.54 1.24 0.074 35. BD ( 1) C 16 - C 18 /433. BD*( 1) N 5 - C 16 0.91 1.35 0.031 35. BD ( 1) C 16 - C 18 /435. BD*( 1) N 6 - C 18 0.66 1.33 0.026 35. BD ( 1) C 16 - C 18 /436. BD*( 1) N 6 - H 27 4.94 1.28 0.071 35. BD ( 1) C 16 - C 18 /447. BD*( 1) C 16 - H 17 1.77 1.34 0.044 35. BD ( 1) C 16 - C 18 /450. BD*( 1) C 18 - H 28 1.86 1.33 0.045 36. BD ( 2) C 16 - C 18 /137. RY*( 4) N 5 0.53 2.41 0.033 36. BD ( 2) C 16 - C 18 /150. RY*( 2) N 6 1.21 1.32 0.036 36. BD ( 2) C 16 - C 18 /432. BD*( 2) N 5 - C 15 14.38 0.40 0.075 37. BD ( 1) C 18 - H 28 /433. BD*( 1) N 5 - C 16 2.36 1.18 0.047 37. BD ( 1) C 18 - H 28 /434. BD*( 1) N 6 - C 15 3.65 1.24 0.060 37. BD ( 1) C 18 - H 28 /448. BD*( 1) C 16 - C 18 2.00 1.34 0.046 38. BD ( 1) C 20 - H 21 /423. BD*( 1) B 2 - N 7 0.65 1.06 0.024 38. BD ( 1) C 20 - H 21 /437. BD*( 1) N 7 - C 19 3.85 1.23 0.061 38. BD ( 1) C 20 - H 21 /441. BD*( 1) N 8 - C 22 2.35 1.15 0.046 38. BD ( 1) C 20 - H 21 /452. BD*( 1) C 20 - C 22 1.80 1.33 0.044 39. BD ( 1) C 20 - C 22 /165. RY*( 2) N 7 0.51 2.14 0.030 39. BD ( 1) C 20 - C 22 /320. RY*( 1) C 19 0.60 1.85 0.030 39. BD ( 1) C 20 - C 22 /423. BD*( 1) B 2 - N 7 5.54 1.24 0.074 39. BD ( 1) C 20 - C 22 /439. BD*( 1) N 7 - C 20 0.91 1.35 0.031 39. BD ( 1) C 20 - C 22 /441. BD*( 1) N 8 - C 22 0.66 1.33 0.026 39. BD ( 1) C 20 - C 22 /442. BD*( 1) N 8 - H 25 4.94 1.28 0.071 39. BD ( 1) C 20 - C 22 /451. BD*( 1) C 20 - H 21 1.77 1.34 0.044 39. BD ( 1) C 20 - C 22 /454. BD*( 1) C 22 - H 23 1.86 1.33 0.045 40. BD ( 2) C 20 - C 22 /167. RY*( 4) N 7 0.53 2.41 0.033 40. BD ( 2) C 20 - C 22 /180. RY*( 2) N 8 1.21 1.32 0.036 40. BD ( 2) C 20 - C 22 /438. BD*( 2) N 7 - C 19 14.38 0.40 0.075 41. BD ( 1) C 22 - H 23 /439. BD*( 1) N 7 - C 20 2.36 1.18 0.047 41. BD ( 1) C 22 - H 23 /440. BD*( 1) N 8 - C 19 3.65 1.24 0.060 41. BD ( 1) C 22 - H 23 /452. BD*( 1) C 20 - C 22 2.00 1.34 0.046 42. CR ( 1)Fe 1 /415. BD*( 2)Fe 1 - N 9 2.75 235.74 0.732 43. CR ( 2)Fe 1 /415. BD*( 2)Fe 1 - N 9 1.45 49.29 0.243 44. CR ( 3)Fe 1 /196. RY*( 3) N 9 0.93 6.11 0.067 44. CR ( 3)Fe 1 /209. RY*( 1) C 10 0.67 5.94 0.057 44. CR ( 3)Fe 1 /268. RY*( 1) C 15 0.67 5.94 0.057 44. CR ( 3)Fe 1 /320. RY*( 1) C 19 0.67 5.94 0.057 44. CR ( 3)Fe 1 /414. BD*( 1)Fe 1 - N 9 1.20 5.40 0.072 44. CR ( 3)Fe 1 /415. BD*( 2)Fe 1 - N 9 38.86 4.96 0.398 44. CR ( 3)Fe 1 /418. BD*( 1)Fe 1 - C 10 1.10 5.27 0.069 44. CR ( 3)Fe 1 /419. BD*( 1)Fe 1 - C 15 1.10 5.27 0.069 44. CR ( 3)Fe 1 /420. BD*( 1)Fe 1 - C 19 1.10 5.27 0.069 44. CR ( 3)Fe 1 /421. BD*( 1) B 2 - N 3 0.60 5.33 0.051 44. CR ( 3)Fe 1 /422. BD*( 1) B 2 - N 5 0.60 5.33 0.051 44. CR ( 3)Fe 1 /423. BD*( 1) B 2 - N 7 0.60 5.33 0.051 44. CR ( 3)Fe 1 /424. BD*( 1) B 2 - H 24 0.68 5.51 0.055 44. CR ( 3)Fe 1 /428. BD*( 1) N 4 - C 10 3.74 5.50 0.128 44. CR ( 3)Fe 1 /434. BD*( 1) N 6 - C 15 3.74 5.50 0.128 44. CR ( 3)Fe 1 /440. BD*( 1) N 8 - C 19 3.74 5.50 0.128 46. CR ( 5)Fe 1 /426. BD*( 2) N 3 - C 10 0.62 2.35 0.039 48. CR ( 7)Fe 1 /418. BD*( 1)Fe 1 - C 10 0.61 2.68 0.037 50. CR ( 9)Fe 1 /414. BD*( 1)Fe 1 - N 9 0.68 2.85 0.039 50. CR ( 9)Fe 1 /415. BD*( 2)Fe 1 - N 9 22.54 2.41 0.210 50. CR ( 9)Fe 1 /418. BD*( 1)Fe 1 - C 10 0.73 2.72 0.041 50. CR ( 9)Fe 1 /419. BD*( 1)Fe 1 - C 15 0.73 2.72 0.041 50. CR ( 9)Fe 1 /420. BD*( 1)Fe 1 - C 19 0.73 2.72 0.041 50. CR ( 9)Fe 1 /428. BD*( 1) N 4 - C 10 0.80 2.94 0.043 50. CR ( 9)Fe 1 /434. BD*( 1) N 6 - C 15 0.80 2.94 0.043 50. CR ( 9)Fe 1 /440. BD*( 1) N 8 - C 19 0.80 2.94 0.043 51. CR ( 1) B 2 /379. RY*( 1) H 24 0.57 7.42 0.058 51. CR ( 1) B 2 /425. BD*( 1) N 3 - C 10 1.11 7.38 0.081 51. CR ( 1) B 2 /427. BD*( 1) N 3 - C 11 1.15 7.32 0.083 51. CR ( 1) B 2 /431. BD*( 1) N 5 - C 15 1.11 7.38 0.081 51. CR ( 1) B 2 /433. BD*( 1) N 5 - C 16 1.15 7.32 0.083 51. CR ( 1) B 2 /437. BD*( 1) N 7 - C 19 1.11 7.38 0.081 51. CR ( 1) B 2 /439. BD*( 1) N 7 - C 20 1.15 7.32 0.083 52. CR ( 1) N 3 /209. RY*( 1) C 10 1.26 15.32 0.124 52. CR ( 1) N 3 /213. RY*( 5) C 10 1.02 15.25 0.111 52. CR ( 1) N 3 /216. RY*( 8) C 10 0.52 15.54 0.080 52. CR ( 1) N 3 /225. RY*( 2) C 11 2.08 15.07 0.158 52. CR ( 1) N 3 /425. BD*( 1) N 3 - C 10 0.62 14.87 0.086 53. CR ( 1) N 4 /211. RY*( 3) C 10 3.36 15.09 0.201 53. CR ( 1) N 4 /247. RY*( 2) C 13 2.17 15.04 0.161 53. CR ( 1) N 4 /428. BD*( 1) N 4 - C 10 0.59 14.93 0.084 54. CR ( 1) N 5 /268. RY*( 1) C 15 1.26 15.32 0.124 54. CR ( 1) N 5 /272. RY*( 5) C 15 1.02 15.25 0.111 54. CR ( 1) N 5 /275. RY*( 8) C 15 0.52 15.54 0.080 54. CR ( 1) N 5 /284. RY*( 2) C 16 2.08 15.07 0.158 54. CR ( 1) N 5 /431. BD*( 1) N 5 - C 15 0.62 14.87 0.086 55. CR ( 1) N 6 /270. RY*( 3) C 15 3.36 15.09 0.201 55. CR ( 1) N 6 /306. RY*( 2) C 18 2.17 15.04 0.161 55. CR ( 1) N 6 /434. BD*( 1) N 6 - C 15 0.59 14.93 0.084 56. CR ( 1) N 7 /320. RY*( 1) C 19 1.26 15.32 0.124 56. CR ( 1) N 7 /324. RY*( 5) C 19 1.02 15.25 0.111 56. CR ( 1) N 7 /327. RY*( 8) C 19 0.52 15.54 0.080 56. CR ( 1) N 7 /336. RY*( 2) C 20 2.08 15.07 0.158 56. CR ( 1) N 7 /437. BD*( 1) N 7 - C 19 0.62 14.87 0.086 57. CR ( 1) N 8 /322. RY*( 3) C 19 3.36 15.09 0.201 57. CR ( 1) N 8 /358. RY*( 2) C 22 2.17 15.04 0.161 57. CR ( 1) N 8 /440. BD*( 1) N 8 - C 19 0.59 14.93 0.084 58. CR ( 1) N 9 /415. BD*( 2)Fe 1 - N 9 1.42 14.19 0.129 59. CR ( 1) C 10 /119. RY*( 1) N 4 0.81 11.58 0.087 59. CR ( 1) C 10 /417. BD*( 4)Fe 1 - N 9 1.45 10.41 0.111 59. CR ( 1) C 10 /421. BD*( 1) B 2 - N 3 2.05 10.64 0.133 59. CR ( 1) C 10 /427. BD*( 1) N 3 - C 11 1.05 10.75 0.095 59. CR ( 1) C 10 /429. BD*( 1) N 4 - C 13 1.11 10.73 0.098 59. CR ( 1) C 10 /430. BD*( 1) N 4 - H 26 0.80 10.68 0.083 60. CR ( 1) C 11 /246. RY*( 1) C 13 1.21 11.24 0.104 60. CR ( 1) C 11 /247. RY*( 2) C 13 0.90 10.90 0.088 60. CR ( 1) C 11 /421. BD*( 1) B 2 - N 3 1.98 10.63 0.131 60. CR ( 1) C 11 /425. BD*( 1) N 3 - C 10 0.99 10.79 0.093 60. CR ( 1) C 11 /444. BD*( 1) C 11 - C 13 0.89 10.90 0.088 60. CR ( 1) C 11 /446. BD*( 1) C 13 - H 14 0.98 10.72 0.092 61. CR ( 1) C 13 /122. RY*( 4) N 4 0.53 11.21 0.069 61. CR ( 1) C 13 /224. RY*( 1) C 11 1.13 11.33 0.101 61. CR ( 1) C 13 /227. RY*( 4) C 11 0.95 10.98 0.091 61. CR ( 1) C 13 /428. BD*( 1) N 4 - C 10 1.04 10.80 0.095 61. CR ( 1) C 13 /430. BD*( 1) N 4 - H 26 0.78 10.68 0.082 61. CR ( 1) C 13 /443. BD*( 1) C 11 - H 12 0.96 10.74 0.091 61. CR ( 1) C 13 /444. BD*( 1) C 11 - C 13 1.10 10.90 0.098 62. CR ( 1) C 15 /149. RY*( 1) N 6 0.81 11.58 0.087 62. CR ( 1) C 15 /416. BD*( 3)Fe 1 - N 9 1.09 10.41 0.096 62. CR ( 1) C 15 /422. BD*( 1) B 2 - N 5 2.05 10.64 0.133 62. CR ( 1) C 15 /433. BD*( 1) N 5 - C 16 1.05 10.75 0.095 62. CR ( 1) C 15 /435. BD*( 1) N 6 - C 18 1.11 10.73 0.098 62. CR ( 1) C 15 /436. BD*( 1) N 6 - H 27 0.80 10.68 0.083 63. CR ( 1) C 16 /305. RY*( 1) C 18 1.21 11.24 0.104 63. CR ( 1) C 16 /306. RY*( 2) C 18 0.90 10.90 0.088 63. CR ( 1) C 16 /422. BD*( 1) B 2 - N 5 1.98 10.63 0.131 63. CR ( 1) C 16 /431. BD*( 1) N 5 - C 15 0.99 10.79 0.093 63. CR ( 1) C 16 /448. BD*( 1) C 16 - C 18 0.89 10.90 0.088 63. CR ( 1) C 16 /450. BD*( 1) C 18 - H 28 0.98 10.72 0.092 64. CR ( 1) C 18 /152. RY*( 4) N 6 0.53 11.21 0.069 64. CR ( 1) C 18 /283. RY*( 1) C 16 1.13 11.33 0.101 64. CR ( 1) C 18 /286. RY*( 4) C 16 0.95 10.98 0.091 64. CR ( 1) C 18 /434. BD*( 1) N 6 - C 15 1.04 10.80 0.095 64. CR ( 1) C 18 /436. BD*( 1) N 6 - H 27 0.78 10.68 0.082 64. CR ( 1) C 18 /447. BD*( 1) C 16 - H 17 0.96 10.74 0.091 64. CR ( 1) C 18 /448. BD*( 1) C 16 - C 18 1.10 10.90 0.098 65. CR ( 1) C 19 /179. RY*( 1) N 8 0.81 11.58 0.087 65. CR ( 1) C 19 /416. BD*( 3)Fe 1 - N 9 1.09 10.41 0.096 65. CR ( 1) C 19 /423. BD*( 1) B 2 - N 7 2.05 10.64 0.133 65. CR ( 1) C 19 /439. BD*( 1) N 7 - C 20 1.05 10.75 0.095 65. CR ( 1) C 19 /441. BD*( 1) N 8 - C 22 1.11 10.73 0.098 65. CR ( 1) C 19 /442. BD*( 1) N 8 - H 25 0.80 10.68 0.083 66. CR ( 1) C 20 /357. RY*( 1) C 22 1.21 11.24 0.104 66. CR ( 1) C 20 /358. RY*( 2) C 22 0.90 10.90 0.088 66. CR ( 1) C 20 /423. BD*( 1) B 2 - N 7 1.98 10.63 0.131 66. CR ( 1) C 20 /437. BD*( 1) N 7 - C 19 0.99 10.79 0.093 66. CR ( 1) C 20 /452. BD*( 1) C 20 - C 22 0.89 10.90 0.088 66. CR ( 1) C 20 /454. BD*( 1) C 22 - H 23 0.98 10.72 0.092 67. CR ( 1) C 22 /182. RY*( 4) N 8 0.53 11.21 0.069 67. CR ( 1) C 22 /335. RY*( 1) C 20 1.13 11.33 0.101 67. CR ( 1) C 22 /338. RY*( 4) C 20 0.95 10.98 0.091 67. CR ( 1) C 22 /440. BD*( 1) N 8 - C 19 1.04 10.80 0.095 67. CR ( 1) C 22 /442. BD*( 1) N 8 - H 25 0.78 10.68 0.082 67. CR ( 1) C 22 /451. BD*( 1) C 20 - H 21 0.96 10.74 0.091 67. CR ( 1) C 22 /452. BD*( 1) C 20 - C 22 1.10 10.90 0.098 68. LP ( 1)Fe 1 /194. RY*( 1) N 9 0.62 1.51 0.028 68. LP ( 1)Fe 1 /426. BD*( 2) N 3 - C 10 20.86 0.31 0.078 68. LP ( 1)Fe 1 /432. BD*( 2) N 5 - C 15 5.21 0.31 0.039 68. LP ( 1)Fe 1 /438. BD*( 2) N 7 - C 19 5.22 0.31 0.039 69. LP ( 2)Fe 1 /195. RY*( 2) N 9 0.62 1.51 0.028 69. LP ( 2)Fe 1 /432. BD*( 2) N 5 - C 15 15.64 0.31 0.068 69. LP ( 2)Fe 1 /438. BD*( 2) N 7 - C 19 15.64 0.31 0.068 70. LP ( 1) N 4 /120. RY*( 2) N 4 0.94 1.28 0.035 70. LP ( 1) N 4 /210. RY*( 2) C 10 1.15 1.23 0.038 70. LP ( 1) N 4 /212. RY*( 4) C 10 1.71 1.85 0.056 70. LP ( 1) N 4 /248. RY*( 3) C 13 2.76 1.20 0.058 70. LP ( 1) N 4 /394. RY*( 2) H 26 0.74 1.73 0.036 70. LP ( 1) N 4 /426. BD*( 2) N 3 - C 10 96.66 0.36 0.168 70. LP ( 1) N 4 /445. BD*( 2) C 11 - C 13 43.95 0.40 0.123 71. LP ( 1) N 6 /150. RY*( 2) N 6 0.94 1.28 0.035 71. LP ( 1) N 6 /269. RY*( 2) C 15 1.15 1.23 0.038 71. LP ( 1) N 6 /271. RY*( 4) C 15 1.71 1.85 0.056 71. LP ( 1) N 6 /307. RY*( 3) C 18 2.76 1.20 0.058 71. LP ( 1) N 6 /401. RY*( 2) H 27 0.74 1.73 0.036 71. LP ( 1) N 6 /432. BD*( 2) N 5 - C 15 96.66 0.36 0.168 71. LP ( 1) N 6 /449. BD*( 2) C 16 - C 18 43.95 0.40 0.123 72. LP ( 1) N 8 /180. RY*( 2) N 8 0.94 1.28 0.035 72. LP ( 1) N 8 /321. RY*( 2) C 19 1.15 1.23 0.038 72. LP ( 1) N 8 /323. RY*( 4) C 19 1.71 1.85 0.056 72. LP ( 1) N 8 /359. RY*( 3) C 22 2.76 1.20 0.058 72. LP ( 1) N 8 /387. RY*( 2) H 25 0.74 1.73 0.036 72. LP ( 1) N 8 /438. BD*( 2) N 7 - C 19 96.66 0.36 0.168 72. LP ( 1) N 8 /453. BD*( 2) C 20 - C 22 43.95 0.40 0.123 426. BD*( 2) N 3 - C 10 /112. RY*( 9) N 3 0.59 1.54 0.056 426. BD*( 2) N 3 - C 10 /120. RY*( 2) N 4 0.81 0.92 0.051 426. BD*( 2) N 3 - C 10 /210. RY*( 2) C 10 4.62 0.87 0.118 426. BD*( 2) N 3 - C 10 /212. RY*( 4) C 10 1.10 1.49 0.076 426. BD*( 2) N 3 - C 10 /416. BD*( 3)Fe 1 - N 9 1.63 0.16 0.028 426. BD*( 2) N 3 - C 10 /422. BD*( 1) B 2 - N 5 0.91 0.39 0.034 426. BD*( 2) N 3 - C 10 /423. BD*( 1) B 2 - N 7 0.91 0.39 0.034 426. BD*( 2) N 3 - C 10 /445. BD*( 2) C 11 - C 13 43.23 0.04 0.062 432. BD*( 2) N 5 - C 15 /142. RY*( 9) N 5 0.59 1.54 0.056 432. BD*( 2) N 5 - C 15 /150. RY*( 2) N 6 0.81 0.92 0.051 432. BD*( 2) N 5 - C 15 /269. RY*( 2) C 15 4.62 0.87 0.118 432. BD*( 2) N 5 - C 15 /271. RY*( 4) C 15 1.10 1.49 0.076 432. BD*( 2) N 5 - C 15 /417. BD*( 4)Fe 1 - N 9 1.22 0.16 0.024 432. BD*( 2) N 5 - C 15 /421. BD*( 1) B 2 - N 3 0.91 0.39 0.034 432. BD*( 2) N 5 - C 15 /423. BD*( 1) B 2 - N 7 0.91 0.39 0.034 432. BD*( 2) N 5 - C 15 /449. BD*( 2) C 16 - C 18 43.23 0.04 0.062 438. BD*( 2) N 7 - C 19 /172. RY*( 9) N 7 0.59 1.54 0.056 438. BD*( 2) N 7 - C 19 /180. RY*( 2) N 8 0.81 0.92 0.051 438. BD*( 2) N 7 - C 19 /321. RY*( 2) C 19 4.62 0.87 0.118 438. BD*( 2) N 7 - C 19 /323. RY*( 4) C 19 1.10 1.49 0.076 438. BD*( 2) N 7 - C 19 /417. BD*( 4)Fe 1 - N 9 1.22 0.16 0.024 438. BD*( 2) N 7 - C 19 /421. BD*( 1) B 2 - N 3 0.91 0.39 0.034 438. BD*( 2) N 7 - C 19 /422. BD*( 1) B 2 - N 5 0.91 0.39 0.034 438. BD*( 2) N 7 - C 19 /453. BD*( 2) C 20 - C 22 43.23 0.04 0.062 445. BD*( 2) C 11 - C 13 /226. RY*( 3) C 11 0.57 0.94 0.057 445. BD*( 2) C 11 - C 13 /228. RY*( 5) C 11 0.69 1.70 0.085 445. BD*( 2) C 11 - C 13 /248. RY*( 3) C 13 1.04 0.80 0.071 445. BD*( 2) C 11 - C 13 /250. RY*( 5) C 13 0.60 1.71 0.079 449. BD*( 2) C 16 - C 18 /285. RY*( 3) C 16 0.57 0.94 0.057 449. BD*( 2) C 16 - C 18 /287. RY*( 5) C 16 0.69 1.70 0.085 449. BD*( 2) C 16 - C 18 /307. RY*( 3) C 18 1.04 0.80 0.071 449. BD*( 2) C 16 - C 18 /309. RY*( 5) C 18 0.60 1.71 0.079 453. BD*( 2) C 20 - C 22 /337. RY*( 3) C 20 0.57 0.94 0.057 453. BD*( 2) C 20 - C 22 /339. RY*( 5) C 20 0.69 1.70 0.085 453. BD*( 2) C 20 - C 22 /359. RY*( 3) C 22 1.04 0.80 0.071 453. BD*( 2) C 20 - C 22 /361. RY*( 5) C 22 0.60 1.71 0.079 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H10BN7Fe) 1. BD ( 1)Fe 1 - N 9 1.98150 -1.04184 415(g),414(g),418(g),419(g) 420(g) 2. BD ( 2)Fe 1 - N 9 1.90891 -0.41914 414(g),418(g),419(g),420(g) 415(g),428(v),434(v),440(v) 196(g),424(r),84(g),215(v) 274(v),326(v),421(r),422(r) 423(r) 3. BD ( 3)Fe 1 - N 9 1.89206 -0.31977 420(g),419(g),426(v),416(g) 437(v),431(v),432(v),438(v) 73(g),214(v) 4. BD ( 4)Fe 1 - N 9 1.89206 -0.31977 418(g),419(g),420(g),438(v) 432(v),417(g),425(v),74(g) 5. BD ( 1)Fe 1 - C 10 1.90148 -0.49823 417(g),427(v),429(v),415(g) 419(g),420(g),432(v),438(v) 434(v),440(v),421(v),119(v) 424(r),418(g),105(v),422(r) 423(r) 6. BD ( 1)Fe 1 - C 15 1.90148 -0.49823 433(v),435(v),415(g),416(g) 420(g),418(g),438(v),426(v) 417(g),440(v),428(v),422(v) 149(v),424(r),419(g),135(v) 423(r),421(r) 7. BD ( 1)Fe 1 - C 19 1.90148 -0.49823 439(v),441(v),415(g),416(g) 418(g),419(g),426(v),432(v) 417(g),428(v),434(v),423(v) 179(v),424(r),420(g),165(v) 421(r),422(r) 8. BD ( 1) B 2 - N 3 1.96420 -0.71525 425(g),427(g),428(v),209(v) 444(v),439(v),433(v),164(v) 134(v),224(v),432(v),438(v) 9. BD ( 1) B 2 - N 5 1.96420 -0.71525 431(g),433(g),434(v),268(v) 448(v),427(v),439(v),104(v) 164(v),283(v),438(v),426(v) 10. BD ( 1) B 2 - N 7 1.96420 -0.71525 437(g),439(g),440(v),320(v) 452(v),433(v),427(v),134(v) 104(v),335(v),426(v),432(v) 11. BD ( 1) B 2 - H 24 1.97804 -0.46624 425(v),431(v),437(v) 12. BD ( 1) N 3 - C 10 1.97241 -0.87111 430(v),421(g),443(v),427(g) 418(g),417(v),415(v),224(v) 225(v),90(v),121(v) 13. BD ( 2) N 3 - C 10 1.86301 -0.39156 445(v),423(v),422(v),226(v) 92(v),120(v) 14. BD ( 1) N 3 - C 11 1.97739 -0.85534 446(v),421(g),425(g),418(v) 429(v),428(v),213(v),444(g) 211(v),247(v),249(v) 15. BD ( 1) N 4 - C 10 1.98181 -0.91567 421(v),446(v),429(g),417(v) 247(v),430(g),418(g),246(v) 106(v),420(v),419(v) 16. BD ( 1) N 4 - C 13 1.98078 -0.87408 443(v),428(g),418(v),209(v) 211(v),427(v),425(v),444(g) 227(v),430(g),225(v) 17. BD ( 1) N 4 - H 26 1.98842 -0.76545 425(v),444(v),428(g),209(v) 246(v),211(v) 18. BD ( 1) N 5 - C 15 1.97241 -0.87111 436(v),422(g),447(v),433(g) 419(g),415(v),416(v),283(v) 284(v),151(v),91(v) 19. BD ( 2) N 5 - C 15 1.86301 -0.39156 449(v),421(v),423(v),285(v) 150(v),93(v) 20. BD ( 1) N 5 - C 16 1.97739 -0.85534 450(v),422(g),431(g),419(v) 435(v),434(v),272(v),448(g) 270(v),306(v),308(v) 21. BD ( 1) N 6 - C 15 1.98181 -0.91567 422(v),450(v),435(g),306(v) 436(g),416(v),419(g),305(v) 136(v),418(v),420(v) 22. BD ( 1) N 6 - C 18 1.98078 -0.87408 447(v),434(g),419(v),268(v) 270(v),433(v),431(v),448(g) 286(v),436(g),284(v) 23. BD ( 1) N 6 - H 27 1.98842 -0.76545 431(v),448(v),434(g),268(v) 305(v),270(v) 24. BD ( 1) N 7 - C 19 1.97241 -0.87111 442(v),423(g),451(v),439(g) 420(g),415(v),416(v),335(v) 336(v),181(v),91(v) 25. BD ( 2) N 7 - C 19 1.86301 -0.39156 453(v),422(v),421(v),337(v) 180(v),93(v) 26. BD ( 1) N 7 - C 20 1.97739 -0.85534 454(v),423(g),437(g),420(v) 441(v),440(v),324(v),452(g) 322(v),358(v),360(v) 27. BD ( 1) N 8 - C 19 1.98181 -0.91567 423(v),454(v),441(g),358(v) 442(g),416(v),420(g),357(v) 166(v),419(v),418(v) 28. BD ( 1) N 8 - C 22 1.98078 -0.87408 451(v),440(g),420(v),320(v) 322(v),439(v),437(v),452(g) 338(v),442(g),336(v) 29. BD ( 1) N 8 - H 25 1.98842 -0.76545 437(v),452(v),440(g),320(v) 357(v),322(v) 30. BD ( 1) C 11 - H 12 1.98335 -0.62929 425(v),429(v),444(g),421(v) 31. BD ( 1) C 11 - C 13 1.97884 -0.80722 421(v),430(v),446(g),443(g) 427(g),429(g),209(r),105(v) 32. BD ( 2) C 11 - C 13 1.91176 -0.35236 426(v),120(v),107(v) 33. BD ( 1) C 13 - H 14 1.98552 -0.63939 428(v),427(v),444(g) 34. BD ( 1) C 16 - H 17 1.98335 -0.62929 431(v),435(v),448(g),422(v) 35. BD ( 1) C 16 - C 18 1.97884 -0.80722 422(v),436(v),450(g),447(g) 433(g),435(g),268(r),135(v) 36. BD ( 2) C 16 - C 18 1.91176 -0.35236 432(v),150(v),137(v) 37. BD ( 1) C 18 - H 28 1.98552 -0.63939 434(v),433(v),448(g) 38. BD ( 1) C 20 - H 21 1.98335 -0.62929 437(v),441(v),452(g),423(v) 39. BD ( 1) C 20 - C 22 1.97884 -0.80722 423(v),442(v),454(g),451(g) 439(g),441(g),320(r),165(v) 40. BD ( 2) C 20 - C 22 1.91176 -0.35236 438(v),180(v),167(v) 41. BD ( 1) C 22 - H 23 1.98552 -0.63939 440(v),439(v),452(g) 42. CR ( 1)Fe 1 2.00000 -235.67360 415(g) 43. CR ( 2)Fe 1 1.99998 -49.22549 415(g) 44. CR ( 3)Fe 1 1.98456 -4.89717 415(g),428(v),434(v),440(v) 414(g),418(g),419(g),420(g) 196(v),424(r),209(v),268(v) 320(v),421(r),422(r),423(r) 45. CR ( 4)Fe 1 1.99999 -25.95787 46. CR ( 5)Fe 1 1.99812 -2.30617 426(v) 47. CR ( 6)Fe 1 1.99999 -25.95787 48. CR ( 7)Fe 1 1.99812 -2.30617 418(g),438(v),432(v) 49. CR ( 8)Fe 1 1.99998 -25.99148 50. CR ( 9)Fe 1 1.97630 -2.34301 415(g),428(v),434(v),440(v) 418(g),419(g),420(g),414(g) 51. CR ( 1) B 2 1.99902 -6.78358 427(v),433(v),439(v),425(v) 431(v),437(v),379(v) 52. CR ( 1) N 3 1.99928 -14.27914 225(v),209(v),213(v),425(g) 216(v) 53. CR ( 1) N 4 1.99924 -14.32952 211(v),247(v),428(g) 54. CR ( 1) N 5 1.99928 -14.27914 284(v),268(v),272(v),431(g) 275(v) 55. CR ( 1) N 6 1.99924 -14.32952 270(v),306(v),434(g) 56. CR ( 1) N 7 1.99928 -14.27914 336(v),320(v),324(v),437(g) 327(v) 57. CR ( 1) N 8 1.99924 -14.32952 322(v),358(v),440(g) 58. CR ( 1) N 9 1.99985 -14.12790 415(g) 59. CR ( 1) C 10 1.99878 -10.20811 421(v),417(v),429(v),427(v) 119(v),430(v) 60. CR ( 1) C 11 1.99904 -10.19647 421(v),246(v),425(v),446(v) 247(v),444(g) 61. CR ( 1) C 13 1.99909 -10.20316 224(v),444(g),428(v),443(v) 227(v),430(v),122(v) 62. CR ( 1) C 15 1.99878 -10.20811 422(v),416(v),435(v),433(v) 149(v),436(v) 63. CR ( 1) C 16 1.99904 -10.19647 422(v),305(v),431(v),450(v) 306(v),448(g) 64. CR ( 1) C 18 1.99909 -10.20316 283(v),448(g),434(v),447(v) 286(v),436(v),152(v) 65. CR ( 1) C 19 1.99878 -10.20811 423(v),416(v),441(v),439(v) 179(v),442(v) 66. CR ( 1) C 20 1.99904 -10.19647 423(v),357(v),437(v),454(v) 358(v),452(g) 67. CR ( 1) C 22 1.99909 -10.20316 335(v),452(g),440(v),451(v) 338(v),442(v),182(v) 68. LP ( 1)Fe 1 1.85985 -0.26699 426(v),438(v),432(v),194(v) 69. LP ( 2)Fe 1 1.85985 -0.26699 432(v),438(v),195(v) 70. LP ( 1) N 4 1.58775 -0.31562 426(v),445(v),248(v),212(v) 210(v),120(g),394(v) 71. LP ( 1) N 6 1.58775 -0.31562 432(v),449(v),307(v),271(v) 269(v),150(g),401(v) 72. LP ( 1) N 8 1.58775 -0.31562 438(v),453(v),359(v),323(v) 321(v),180(g),387(v) 73. RY*( 1)Fe 1 0.00062 1.13567 74. RY*( 2)Fe 1 0.00062 1.13567 75. RY*( 3)Fe 1 0.00030 1.54149 76. RY*( 4)Fe 1 0.00024 1.86088 77. RY*( 5)Fe 1 0.00019 1.39520 78. RY*( 6)Fe 1 0.00019 1.39520 79. RY*( 7)Fe 1 0.00011 2.10948 80. RY*( 8)Fe 1 0.00006 2.84545 81. RY*( 9)Fe 1 0.00006 2.84545 82. RY*( 10)Fe 1 0.00004 2.60078 83. RY*( 11)Fe 1 0.00004 2.60078 84. RY*( 12)Fe 1 0.00002 1.48869 85. RY*( 13)Fe 1 0.00000 3.93690 86. RY*( 14)Fe 1 0.00000 3.93690 87. RY*( 15)Fe 1 0.00001 4.29460 88. RY*( 16)Fe 1 0.00000 4.19956 89. RY*( 1) B 2 0.00424 0.69765 90. RY*( 2) B 2 0.00275 0.75858 91. RY*( 3) B 2 0.00275 0.75858 92. RY*( 4) B 2 0.00176 0.71517 93. RY*( 5) B 2 0.00176 0.71517 94. RY*( 6) B 2 0.00122 1.29135 95. RY*( 7) B 2 0.00122 1.29135 96. RY*( 8) B 2 0.00079 1.07128 97. RY*( 9) B 2 0.00030 0.70712 98. RY*( 10) B 2 0.00026 1.32322 99. RY*( 11) B 2 0.00026 1.32322 100. RY*( 12) B 2 0.00015 0.54264 101. RY*( 13) B 2 0.00004 1.44942 102. RY*( 14) B 2 0.00004 1.44942 103. RY*( 15) B 2 0.00002 2.04462 104. RY*( 1) N 3 0.00257 1.18162 105. RY*( 2) N 3 0.00230 1.33621 106. RY*( 3) N 3 0.00136 1.28989 107. RY*( 4) N 3 0.00067 2.06162 108. RY*( 5) N 3 0.00044 1.83295 109. RY*( 6) N 3 0.00032 1.51595 110. RY*( 7) N 3 0.00028 1.79656 111. RY*( 8) N 3 0.00027 1.19899 112. RY*( 9) N 3 0.00023 1.58285 113. RY*( 10) N 3 0.00018 1.49891 114. RY*( 11) N 3 0.00011 2.06499 115. RY*( 12) N 3 0.00006 2.21163 116. RY*( 13) N 3 0.00007 2.50820 117. RY*( 14) N 3 0.00001 2.69228 118. RY*( 15) N 3 0.00002 2.83008 119. RY*( 1) N 4 0.00212 1.36798 120. RY*( 2) N 4 0.00128 0.96407 121. RY*( 3) N 4 0.00101 1.50965 122. RY*( 4) N 4 0.00053 1.00564 123. RY*( 5) N 4 0.00031 1.83158 124. RY*( 6) N 4 0.00025 1.58217 125. RY*( 7) N 4 0.00016 1.88385 126. RY*( 8) N 4 0.00008 1.77561 127. RY*( 9) N 4 0.00003 2.32433 128. RY*( 10) N 4 0.00004 1.06932 129. RY*( 11) N 4 0.00004 2.26531 130. RY*( 12) N 4 0.00004 2.33773 131. RY*( 13) N 4 0.00004 1.81198 132. RY*( 14) N 4 0.00001 1.61941 133. RY*( 15) N 4 0.00000 2.25829 134. RY*( 1) N 5 0.00257 1.18162 135. RY*( 2) N 5 0.00230 1.33621 136. RY*( 3) N 5 0.00136 1.28989 137. RY*( 4) N 5 0.00067 2.06162 138. RY*( 5) N 5 0.00044 1.83295 139. RY*( 6) N 5 0.00032 1.51595 140. RY*( 7) N 5 0.00028 1.79656 141. RY*( 8) N 5 0.00027 1.19899 142. RY*( 9) N 5 0.00023 1.58285 143. RY*( 10) N 5 0.00018 1.49891 144. RY*( 11) N 5 0.00011 2.06499 145. RY*( 12) N 5 0.00007 2.43650 146. RY*( 13) N 5 0.00006 2.28333 147. RY*( 14) N 5 0.00002 2.88769 148. RY*( 15) N 5 0.00001 2.63466 149. RY*( 1) N 6 0.00212 1.36798 150. RY*( 2) N 6 0.00128 0.96407 151. RY*( 3) N 6 0.00101 1.50965 152. RY*( 4) N 6 0.00053 1.00564 153. RY*( 5) N 6 0.00031 1.83158 154. RY*( 6) N 6 0.00025 1.58217 155. RY*( 7) N 6 0.00016 1.88385 156. RY*( 8) N 6 0.00008 1.77561 157. RY*( 9) N 6 0.00004 1.60043 158. RY*( 10) N 6 0.00004 1.99239 159. RY*( 11) N 6 0.00004 2.30714 160. RY*( 12) N 6 0.00003 2.06986 161. RY*( 13) N 6 0.00004 1.83885 162. RY*( 14) N 6 0.00001 1.62098 163. RY*( 15) N 6 0.00000 2.25672 164. RY*( 1) N 7 0.00257 1.18162 165. RY*( 2) N 7 0.00230 1.33621 166. RY*( 3) N 7 0.00136 1.28989 167. RY*( 4) N 7 0.00067 2.06162 168. RY*( 5) N 7 0.00044 1.83295 169. RY*( 6) N 7 0.00032 1.51595 170. RY*( 7) N 7 0.00028 1.79656 171. RY*( 8) N 7 0.00027 1.19899 172. RY*( 9) N 7 0.00023 1.58285 173. RY*( 10) N 7 0.00018 1.49891 174. RY*( 11) N 7 0.00011 2.06499 175. RY*( 12) N 7 0.00007 2.43651 176. RY*( 13) N 7 0.00006 2.28332 177. RY*( 14) N 7 0.00002 2.88769 178. RY*( 15) N 7 0.00001 2.63466 179. RY*( 1) N 8 0.00212 1.36798 180. RY*( 2) N 8 0.00128 0.96407 181. RY*( 3) N 8 0.00101 1.50965 182. RY*( 4) N 8 0.00053 1.00564 183. RY*( 5) N 8 0.00031 1.83158 184. RY*( 6) N 8 0.00025 1.58217 185. RY*( 7) N 8 0.00016 1.88385 186. RY*( 8) N 8 0.00008 1.77561 187. RY*( 9) N 8 0.00004 1.59997 188. RY*( 10) N 8 0.00004 1.99291 189. RY*( 11) N 8 0.00004 2.30709 190. RY*( 12) N 8 0.00003 2.06986 191. RY*( 13) N 8 0.00004 1.83884 192. RY*( 14) N 8 0.00001 1.62099 193. RY*( 15) N 8 0.00000 2.25671 194. RY*( 1) N 9 0.00078 1.24250 195. RY*( 2) N 9 0.00078 1.24250 196. RY*( 3) N 9 0.00068 1.21289 197. RY*( 4) N 9 0.00035 0.95291 198. RY*( 5) N 9 0.00035 0.95291 199. RY*( 6) N 9 0.00012 1.29889 200. RY*( 7) N 9 0.00006 1.29221 201. RY*( 8) N 9 0.00004 1.71909 202. RY*( 9) N 9 0.00004 1.71909 203. RY*( 10) N 9 0.00003 2.52112 204. RY*( 11) N 9 0.00001 1.88458 205. RY*( 12) N 9 0.00000 2.40825 206. RY*( 13) N 9 0.00000 2.40522 207. RY*( 14) N 9 0.00001 1.88760 208. RY*( 15) N 9 0.00001 0.84937 209. RY*( 1) C 10 0.00825 1.03853 210. RY*( 2) C 10 0.00527 0.91248 211. RY*( 3) C 10 0.00379 0.75806 212. RY*( 4) C 10 0.00299 1.53710 213. RY*( 5) C 10 0.00231 0.96661 214. RY*( 6) C 10 0.00183 0.93133 215. RY*( 7) C 10 0.00094 1.09079 216. RY*( 8) C 10 0.00065 1.25742 217. RY*( 9) C 10 0.00040 1.61615 218. RY*( 10) C 10 0.00038 2.59614 219. RY*( 11) C 10 0.00028 1.50638 220. RY*( 12) C 10 0.00014 1.79040 221. RY*( 13) C 10 0.00012 1.91419 222. RY*( 14) C 10 0.00010 1.06238 223. RY*( 15) C 10 0.00002 2.37716 224. RY*( 1) C 11 0.00395 1.13065 225. RY*( 2) C 11 0.00288 0.79287 226. RY*( 3) C 11 0.00219 1.02448 227. RY*( 4) C 11 0.00114 0.77603 228. RY*( 5) C 11 0.00059 1.78735 229. RY*( 6) C 11 0.00030 1.33415 230. RY*( 7) C 11 0.00018 1.49089 231. RY*( 8) C 11 0.00006 1.55976 232. RY*( 9) C 11 0.00005 1.04119 233. RY*( 10) C 11 0.00003 1.11415 234. RY*( 11) C 11 0.00004 0.87657 235. RY*( 12) C 11 0.00001 1.56505 236. RY*( 13) C 11 0.00002 1.49952 237. RY*( 14) C 11 0.00001 2.27038 238. RY*( 15) C 11 0.00001 1.53711 239. RY*( 1) H 12 0.00062 0.68306 240. RY*( 2) H 12 0.00042 0.85803 241. RY*( 3) H 12 0.00029 1.93409 242. RY*( 4) H 12 0.00016 0.92014 243. RY*( 5) H 12 0.00005 0.60091 244. RY*( 6) H 12 0.00002 2.30872 245. RY*( 7) H 12 0.00002 2.17867 246. RY*( 1) C 13 0.00380 1.04343 247. RY*( 2) C 13 0.00254 0.70807 248. RY*( 3) C 13 0.00208 0.88330 249. RY*( 4) C 13 0.00100 0.77534 250. RY*( 5) C 13 0.00072 1.79117 251. RY*( 6) C 13 0.00029 1.16430 252. RY*( 7) C 13 0.00014 1.35461 253. RY*( 8) C 13 0.00005 1.06660 254. RY*( 9) C 13 0.00002 1.32340 255. RY*( 10) C 13 0.00002 1.30733 256. RY*( 11) C 13 0.00001 0.97466 257. RY*( 12) C 13 0.00001 2.15587 258. RY*( 13) C 13 0.00001 2.09670 259. RY*( 14) C 13 0.00001 1.70801 260. RY*( 15) C 13 0.00000 0.98591 261. RY*( 1) H 14 0.00054 0.70285 262. RY*( 2) H 14 0.00038 1.83039 263. RY*( 3) H 14 0.00031 0.59814 264. RY*( 4) H 14 0.00015 0.98194 265. RY*( 5) H 14 0.00004 0.64836 266. RY*( 6) H 14 0.00005 2.36695 267. RY*( 7) H 14 0.00001 2.02201 268. RY*( 1) C 15 0.00825 1.03853 269. RY*( 2) C 15 0.00527 0.91248 270. RY*( 3) C 15 0.00379 0.75806 271. RY*( 4) C 15 0.00299 1.53710 272. RY*( 5) C 15 0.00231 0.96661 273. RY*( 6) C 15 0.00183 0.93133 274. RY*( 7) C 15 0.00094 1.09079 275. RY*( 8) C 15 0.00065 1.25742 276. RY*( 9) C 15 0.00040 1.61615 277. RY*( 10) C 15 0.00038 2.59614 278. RY*( 11) C 15 0.00028 1.50638 279. RY*( 12) C 15 0.00014 1.79040 280. RY*( 13) C 15 0.00012 1.91419 281. RY*( 14) C 15 0.00010 1.06238 282. RY*( 15) C 15 0.00002 2.37716 283. RY*( 1) C 16 0.00395 1.13065 284. RY*( 2) C 16 0.00288 0.79287 285. RY*( 3) C 16 0.00219 1.02448 286. RY*( 4) C 16 0.00114 0.77603 287. RY*( 5) C 16 0.00059 1.78735 288. RY*( 6) C 16 0.00030 1.33415 289. RY*( 7) C 16 0.00018 1.49089 290. RY*( 8) C 16 0.00006 1.51619 291. RY*( 9) C 16 0.00005 1.08475 292. RY*( 10) C 16 0.00004 0.87657 293. RY*( 11) C 16 0.00002 0.88669 294. RY*( 12) C 16 0.00002 1.68088 295. RY*( 13) C 16 0.00002 1.51676 296. RY*( 14) C 16 0.00001 2.33885 297. RY*( 15) C 16 0.00001 1.56302 298. RY*( 1) H 17 0.00062 0.68306 299. RY*( 2) H 17 0.00042 0.85803 300. RY*( 3) H 17 0.00029 1.93409 301. RY*( 4) H 17 0.00016 0.92014 302. RY*( 5) H 17 0.00005 0.60091 303. RY*( 6) H 17 0.00002 2.30935 304. RY*( 7) H 17 0.00002 2.17803 305. RY*( 1) C 18 0.00380 1.04343 306. RY*( 2) C 18 0.00254 0.70807 307. RY*( 3) C 18 0.00208 0.88330 308. RY*( 4) C 18 0.00100 0.77534 309. RY*( 5) C 18 0.00072 1.79117 310. RY*( 6) C 18 0.00029 1.16430 311. RY*( 7) C 18 0.00014 1.35461 312. RY*( 8) C 18 0.00005 1.06660 313. RY*( 9) C 18 0.00002 1.14279 314. RY*( 10) C 18 0.00002 1.31816 315. RY*( 11) C 18 0.00002 1.25095 316. RY*( 12) C 18 0.00002 2.16161 317. RY*( 13) C 18 0.00001 1.99302 318. RY*( 14) C 18 0.00001 1.62052 319. RY*( 15) C 18 0.00000 1.06483 320. RY*( 1) C 19 0.00825 1.03853 321. RY*( 2) C 19 0.00527 0.91248 322. RY*( 3) C 19 0.00379 0.75806 323. RY*( 4) C 19 0.00299 1.53710 324. RY*( 5) C 19 0.00231 0.96661 325. RY*( 6) C 19 0.00183 0.93133 326. RY*( 7) C 19 0.00094 1.09079 327. RY*( 8) C 19 0.00065 1.25742 328. RY*( 9) C 19 0.00040 1.61615 329. RY*( 10) C 19 0.00038 2.59614 330. RY*( 11) C 19 0.00028 1.50638 331. RY*( 12) C 19 0.00014 1.79040 332. RY*( 13) C 19 0.00012 1.91419 333. RY*( 14) C 19 0.00010 1.06238 334. RY*( 15) C 19 0.00002 2.37716 335. RY*( 1) C 20 0.00395 1.13065 336. RY*( 2) C 20 0.00288 0.79287 337. RY*( 3) C 20 0.00219 1.02448 338. RY*( 4) C 20 0.00114 0.77603 339. RY*( 5) C 20 0.00059 1.78735 340. RY*( 6) C 20 0.00030 1.33415 341. RY*( 7) C 20 0.00018 1.49089 342. RY*( 8) C 20 0.00006 1.51632 343. RY*( 9) C 20 0.00005 1.08462 344. RY*( 10) C 20 0.00004 0.87657 345. RY*( 11) C 20 0.00002 0.88670 346. RY*( 12) C 20 0.00002 1.68081 347. RY*( 13) C 20 0.00002 1.51678 348. RY*( 14) C 20 0.00001 2.33908 349. RY*( 15) C 20 0.00001 1.56284 350. RY*( 1) H 21 0.00062 0.68306 351. RY*( 2) H 21 0.00042 0.85803 352. RY*( 3) H 21 0.00029 1.93409 353. RY*( 4) H 21 0.00016 0.92014 354. RY*( 5) H 21 0.00005 0.60091 355. RY*( 6) H 21 0.00002 2.30935 356. RY*( 7) H 21 0.00002 2.17804 357. RY*( 1) C 22 0.00380 1.04343 358. RY*( 2) C 22 0.00254 0.70807 359. RY*( 3) C 22 0.00208 0.88330 360. RY*( 4) C 22 0.00100 0.77534 361. RY*( 5) C 22 0.00072 1.79117 362. RY*( 6) C 22 0.00029 1.16430 363. RY*( 7) C 22 0.00014 1.35461 364. RY*( 8) C 22 0.00005 1.06660 365. RY*( 9) C 22 0.00002 1.14273 366. RY*( 10) C 22 0.00002 1.31799 367. RY*( 11) C 22 0.00002 1.25119 368. RY*( 12) C 22 0.00002 2.16169 369. RY*( 13) C 22 0.00001 1.99325 370. RY*( 14) C 22 0.00001 1.62062 371. RY*( 15) C 22 0.00000 1.06441 372. RY*( 1) H 23 0.00054 0.70285 373. RY*( 2) H 23 0.00038 1.83039 374. RY*( 3) H 23 0.00031 0.59814 375. RY*( 4) H 23 0.00015 0.98194 376. RY*( 5) H 23 0.00004 2.34460 377. RY*( 6) H 23 0.00004 0.67071 378. RY*( 7) H 23 0.00001 2.02201 379. RY*( 1) H 24 0.00136 0.63584 380. RY*( 2) H 24 0.00058 0.88780 381. RY*( 3) H 24 0.00058 0.88780 382. RY*( 4) H 24 0.00027 1.11822 383. RY*( 5) H 24 0.00003 2.48584 384. RY*( 6) H 24 0.00001 1.90849 385. RY*( 7) H 24 0.00001 1.90849 386. RY*( 1) H 25 0.00116 0.56610 387. RY*( 2) H 25 0.00067 1.41329 388. RY*( 3) H 25 0.00061 0.80484 389. RY*( 4) H 25 0.00008 2.47188 390. RY*( 5) H 25 0.00005 1.72351 391. RY*( 6) H 25 0.00004 1.09860 392. RY*( 7) H 25 0.00002 1.30386 393. RY*( 1) H 26 0.00116 0.56610 394. RY*( 2) H 26 0.00067 1.41329 395. RY*( 3) H 26 0.00061 0.80484 396. RY*( 4) H 26 0.00008 2.47188 397. RY*( 5) H 26 0.00005 1.72351 398. RY*( 6) H 26 0.00004 1.09860 399. RY*( 7) H 26 0.00002 1.30386 400. RY*( 1) H 27 0.00116 0.56610 401. RY*( 2) H 27 0.00067 1.41329 402. RY*( 3) H 27 0.00061 0.80484 403. RY*( 4) H 27 0.00008 2.47188 404. RY*( 5) H 27 0.00005 1.72351 405. RY*( 6) H 27 0.00004 1.09860 406. RY*( 7) H 27 0.00002 1.30386 407. RY*( 1) H 28 0.00054 0.70285 408. RY*( 2) H 28 0.00038 1.83039 409. RY*( 3) H 28 0.00031 0.59814 410. RY*( 4) H 28 0.00015 0.98194 411. RY*( 5) H 28 0.00004 2.34444 412. RY*( 6) H 28 0.00004 0.67087 413. RY*( 7) H 28 0.00001 2.02201 414. BD*( 1)Fe 1 - N 9 0.03831 0.50427 415. BD*( 2)Fe 1 - N 9 0.07039 0.06612 416. BD*( 3)Fe 1 - N 9 0.06011 0.20246 417. BD*( 4)Fe 1 - N 9 0.06011 0.20246 418. BD*( 1)Fe 1 - C 10 0.09065 0.37742 419. BD*( 1)Fe 1 - C 15 0.09065 0.37742 420. BD*( 1)Fe 1 - C 19 0.09065 0.37742 421. BD*( 1) B 2 - N 3 0.03996 0.43165 422. BD*( 1) B 2 - N 5 0.03996 0.43165 423. BD*( 1) B 2 - N 7 0.03996 0.43165 424. BD*( 1) B 2 - H 24 0.00612 0.61647 425. BD*( 1) N 3 - C 10 0.02704 0.59573 426. BD*( 2) N 3 - C 10 0.45325 0.04502 432(r),438(r),445(v),210(g) 416(v),212(g),423(v),422(v) 120(v),112(g) 427. BD*( 1) N 3 - C 11 0.02941 0.54030 428. BD*( 1) N 4 - C 10 0.02196 0.59829 429. BD*( 1) N 4 - C 13 0.02411 0.51943 430. BD*( 1) N 4 - H 26 0.01655 0.47473 431. BD*( 1) N 5 - C 15 0.02704 0.59573 432. BD*( 2) N 5 - C 15 0.45325 0.04502 438(r),426(r),449(v),269(g) 271(g),417(v),421(v),423(v) 150(v),142(g) 433. BD*( 1) N 5 - C 16 0.02941 0.54030 434. BD*( 1) N 6 - C 15 0.02196 0.59829 435. BD*( 1) N 6 - C 18 0.02411 0.51943 436. BD*( 1) N 6 - H 27 0.01655 0.47473 437. BD*( 1) N 7 - C 19 0.02704 0.59573 438. BD*( 2) N 7 - C 19 0.45325 0.04502 432(r),426(r),453(v),321(g) 323(g),417(v),422(v),421(v) 180(v),172(g) 439. BD*( 1) N 7 - C 20 0.02941 0.54030 440. BD*( 1) N 8 - C 19 0.02196 0.59829 441. BD*( 1) N 8 - C 22 0.02411 0.51943 442. BD*( 1) N 8 - H 25 0.01655 0.47473 443. BD*( 1) C 11 - H 12 0.01135 0.53605 444. BD*( 1) C 11 - C 13 0.01077 0.69910 445. BD*( 2) C 11 - C 13 0.25925 0.08471 453(r),449(r),426(v),248(g) 228(g),250(g),226(g) 446. BD*( 1) C 13 - H 14 0.01025 0.52733 447. BD*( 1) C 16 - H 17 0.01135 0.53605 448. BD*( 1) C 16 - C 18 0.01077 0.69910 449. BD*( 2) C 16 - C 18 0.25925 0.08471 453(r),445(r),432(v),307(g) 287(g),309(g),285(g) 450. BD*( 1) C 18 - H 28 0.01025 0.52733 451. BD*( 1) C 20 - H 21 0.01135 0.53605 452. BD*( 1) C 20 - C 22 0.01077 0.69910 453. BD*( 2) C 20 - C 22 0.25925 0.08471 449(r),445(r),438(v),359(g) 339(g),361(g),337(g) 454. BD*( 1) C 22 - H 23 0.01025 0.52733 ------------------------------- Total Lewis 140.54466 ( 97.6005%) Valence non-Lewis 3.21872 ( 2.2352%) Rydberg non-Lewis 0.23661 ( 0.1643%) ------------------------------- Total unit 1 144.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 42 43 49 47 45 53 55 57 52 54 Sorting of NBOs: 56 58 65 62 59 67 64 61 63 60 Sorting of NBOs: 66 51 44 50 46 48 1 21 27 15 Sorting of NBOs: 16 22 28 12 18 24 26 14 20 39 Sorting of NBOs: 35 31 17 29 23 8 9 10 37 41 Sorting of NBOs: 33 38 30 34 5 7 6 11 2 13 Sorting of NBOs: 19 25 40 36 32 4 3 70 71 72 Sorting of NBOs: 69 68 438 432 426 415 445 453 449 417 Sorting of NBOs: 416 419 418 420 422 421 423 436 430 442 Sorting of NBOs: 414 441 435 429 446 450 454 451 443 447 Sorting of NBOs: 427 433 439 100 400 393 386 437 431 425 Sorting of NBOs: 409 374 263 428 440 434 354 302 243 424 Sorting of NBOs: 379 265 377 412 239 350 298 89 452 448 Sorting of NBOs: 444 407 261 372 97 247 306 358 92 93 Sorting of NBOs: 322 270 211 90 91 360 249 308 227 286 Sorting of NBOs: 338 225 336 284 402 388 395 208 299 351 Sorting of NBOs: 240 234 292 344 248 307 359 293 345 381 Sorting of NBOs: 380 269 321 210 242 301 353 214 273 325 Sorting of NBOs: 197 198 150 120 180 272 324 213 256 264 Sorting of NBOs: 410 375 260 182 152 122 226 337 285 268 Sorting of NBOs: 209 320 232 305 357 246 222 281 333 371 Sorting of NBOs: 319 364 312 253 128 96 343 291 326 215 Sorting of NBOs: 274 405 398 391 233 382 224 335 283 73 Sorting of NBOs: 74 365 313 251 362 310 164 104 134 111 Sorting of NBOs: 171 141 196 194 195 315 367 327 275 216 Sorting of NBOs: 106 166 136 95 94 200 199 406 392 399 Sorting of NBOs: 255 366 314 99 98 254 229 340 288 105 Sorting of NBOs: 135 165 311 252 363 179 149 119 78 77 Sorting of NBOs: 387 394 401 101 102 84 289 230 341 143 Sorting of NBOs: 173 113 236 278 219 330 151 181 121 109 Sorting of NBOs: 169 139 290 342 295 347 323 271 212 238 Sorting of NBOs: 75 231 349 297 235 184 124 154 142 172 Sorting of NBOs: 112 187 157 276 217 328 132 318 370 162 Sorting of NBOs: 192 346 294 259 202 201 397 390 404 156 Sorting of NBOs: 186 126 287 339 228 331 279 220 250 361 Sorting of NBOs: 309 170 140 110 131 408 262 373 153 123 Sorting of NBOs: 183 138 168 108 191 161 76 185 155 125 Sorting of NBOs: 204 207 384 385 221 332 280 241 300 352 Sorting of NBOs: 158 188 317 369 378 267 413 103 137 167 Sorting of NBOs: 107 114 144 174 190 160 258 79 257 316 Sorting of NBOs: 368 304 356 245 115 193 163 133 129 237 Sorting of NBOs: 176 146 189 159 244 355 303 127 130 296 Sorting of NBOs: 348 411 376 266 334 282 223 206 205 145 Sorting of NBOs: 175 403 389 396 383 116 203 329 218 277 Sorting of NBOs: 83 82 178 148 117 118 81 80 147 177 Sorting of NBOs: 85 86 88 87 Reordering of NBOs for storage: 42 43 49 47 45 53 55 57 52 54 Reordering of NBOs for storage: 56 58 65 62 59 67 64 61 63 60 Reordering of NBOs for storage: 66 51 44 50 46 48 1 21 27 15 Reordering of NBOs for storage: 16 22 28 12 18 24 26 14 20 39 Reordering of NBOs for storage: 35 31 17 29 23 8 9 10 37 41 Reordering of NBOs for storage: 33 38 30 34 5 7 6 11 2 13 Reordering of NBOs for storage: 19 25 40 36 32 4 3 70 71 72 Reordering of NBOs for storage: 69 68 438 432 426 415 445 453 449 417 Reordering of NBOs for storage: 416 419 418 420 422 421 423 436 430 442 Reordering of NBOs for storage: 414 441 435 429 446 450 454 451 443 447 Reordering of NBOs for storage: 427 433 439 437 431 425 428 440 434 424 Reordering of NBOs for storage: 452 448 444 100 400 393 386 409 374 263 Reordering of NBOs for storage: 354 302 243 379 265 377 412 239 350 298 Reordering of NBOs for storage: 89 407 261 372 97 247 306 358 92 93 Reordering of NBOs for storage: 322 270 211 90 91 360 249 308 227 286 Reordering of NBOs for storage: 338 225 336 284 402 388 395 208 299 351 Reordering of NBOs for storage: 240 234 292 344 248 307 359 293 345 381 Reordering of NBOs for storage: 380 269 321 210 242 301 353 214 273 325 Reordering of NBOs for storage: 197 198 150 120 180 272 324 213 256 264 Reordering of NBOs for storage: 410 375 260 182 152 122 226 337 285 268 Reordering of NBOs for storage: 209 320 232 305 357 246 222 281 333 371 Reordering of NBOs for storage: 319 364 312 253 128 96 343 291 326 215 Reordering of NBOs for storage: 274 405 398 391 233 382 224 335 283 73 Reordering of NBOs for storage: 74 365 313 251 362 310 164 104 134 111 Reordering of NBOs for storage: 171 141 196 194 195 315 367 327 275 216 Reordering of NBOs for storage: 106 166 136 95 94 200 199 406 392 399 Reordering of NBOs for storage: 255 366 314 99 98 254 229 340 288 105 Reordering of NBOs for storage: 135 165 311 252 363 179 149 119 78 77 Reordering of NBOs for storage: 387 394 401 101 102 84 289 230 341 143 Reordering of NBOs for storage: 173 113 236 278 219 330 151 181 121 109 Reordering of NBOs for storage: 169 139 290 342 295 347 323 271 212 238 Reordering of NBOs for storage: 75 231 349 297 235 184 124 154 142 172 Reordering of NBOs for storage: 112 187 157 276 217 328 132 318 370 162 Reordering of NBOs for storage: 192 346 294 259 202 201 397 390 404 156 Reordering of NBOs for storage: 186 126 287 339 228 331 279 220 250 361 Reordering of NBOs for storage: 309 170 140 110 131 408 262 373 153 123 Reordering of NBOs for storage: 183 138 168 108 191 161 76 185 155 125 Reordering of NBOs for storage: 204 207 384 385 221 332 280 241 300 352 Reordering of NBOs for storage: 158 188 317 369 378 267 413 103 137 167 Reordering of NBOs for storage: 107 114 144 174 190 160 258 79 257 316 Reordering of NBOs for storage: 368 304 356 245 115 193 163 133 129 237 Reordering of NBOs for storage: 176 146 189 159 244 355 303 127 130 296 Reordering of NBOs for storage: 348 411 376 266 334 282 223 206 205 145 Reordering of NBOs for storage: 175 403 389 396 383 116 203 329 218 277 Reordering of NBOs for storage: 83 82 178 148 117 118 81 80 147 177 Reordering of NBOs for storage: 85 86 88 87 Labels of output orbitals: CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR CR Labels of output orbitals: CR CR CR CR CR CR BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD BD LP LP LP LP LP BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* GSVD: LWork= -5760 too small for GESVD, short by 27000 words or 27000 for optimal perf. GSVD: LWork= -148980 too small for GESVD, short by 735350 words or 735350 for optimal perf. Unable to Open any file for archive entry. 1\1\GINC-CH-RZEPA-PRO\FOpt\RwB97XD\Gen\C9H10B1Fe1N7\ROOT\08-May-2021\0 \\# opt wb97xd pop=savenbos gen\\HAQLET\\0,1\Fe,0.,0.0000000972,1.4398 574227\B,0.,0.0000000972,-1.533925815\N,0.0000778645,1.4422038942,-0.9 475307216\N,-0.0002822909,2.9690008337,0.5703421541\N,-1.2490240578,-0 .7210343687,-0.9475307216\N,-2.5710889162,-1.4847447421,0.5703421541\N ,1.2489461934,-0.7211692339,-0.9475307216\N,2.571371207,-1.4842557999, 0.5703421541\N,0.,0.0000000972,2.9148763957\C,-0.0001291952,1.63137445 81,0.3934479037\C,0.0002640773,2.6608398083,-1.5965280156\H,0.00052521 27,2.7383282372,-2.6778516743\C,0.0000038771,3.6326505813,-0.648236347 2\H,0.0000460475,4.7130749379,-0.7304421431\C,-1.412747042,-0.81579896 96,0.3934479037\C,-2.3044868239,-1.3301910607,-1.5965280156\H,-2.37172 43395,-1.3687091253,-2.6778516743\C,-3.1459695408,-1.8163217871,-0.648 2363472\C,1.4128762372,-0.8155751969,0.3934479037\C,2.3042227466,-1.33 0648456,-1.5965280156\H,2.3711991268,-1.3696188203,-2.6778516743\C,3.1 459656637,-1.8163285025,-0.6482363472\H,4.0816195182,-2.3565772014,-0. 7304421431\H,0.,0.0000000972,-2.7472577855\H,2.9465307346,-1.700690396 8,1.4797064371\H,-0.0004241955,3.4021158134,1.4797064371\H,-2.94610653 91,-1.7014251249,1.4797064371\H,-4.0816655657,-2.3564974448,-0.7304421 431\\Version=EM64M-G16RevC.01\State=1-A\HF=-2019.9427334\RMSD=5.459e-0 9\RMSF=8.399e-05\Dipole=0.,0.,-0.9509866\Quadrupole=5.3606134,5.360613 4,-10.7212267,0.,0.,0.\PG=C03 [C3(H1B1Fe1N1),X(C9H9N6)]\\@ The archive entry for this job was punched. IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 3 hours 39 minutes 46.2 seconds. Elapsed time: 0 days 0 hours 32 minutes 12.0 seconds. File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Sat May 8 19:28:19 2021.