Entering Link 1 = C:\G09W\l1.exe PID= 1984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Inorganic\Borazine\Borazine_MOs.chk --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------ Borazine_MOs ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 2.05969 1.269 -0.00001 H -0.07565 2.64465 -0.00001 H -2.12881 1.14925 0.00001 H -2.25266 -1.38789 0.00002 H 0.06927 -2.4181 -0.00002 H 2.32822 -1.25693 0.00004 N -1.24035 0.66953 0.00001 N 1.20005 0.73936 0. N 0.04032 -1.40882 -0.00001 B -0.04152 1.45026 -0.00001 B 1.27682 -0.68921 0.00001 B -1.23536 -0.76114 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.059692 1.269001 -0.000006 2 1 0 -0.075653 2.644653 -0.000011 3 1 0 -2.128806 1.149248 0.000013 4 1 0 -2.252665 -1.387890 0.000017 5 1 0 0.069272 -2.418103 -0.000022 6 1 0 2.328222 -1.256933 0.000038 7 7 0 -1.240348 0.669534 0.000010 8 7 0 1.200054 0.739356 0.000000 9 7 0 0.040324 -1.408822 -0.000014 10 5 0 -0.041523 1.450258 -0.000014 11 5 0 1.276825 -0.689209 0.000013 12 5 0 -1.235355 -0.761140 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540102 0.000000 3 H 4.190210 2.540015 0.000000 4 H 5.065126 4.582662 2.540160 0.000000 5 H 4.190049 5.064831 4.190172 2.540222 0.000000 6 H 2.540168 4.582684 5.065058 4.582758 2.539916 7 N 3.354046 2.292948 1.009695 2.292985 3.353895 8 N 1.009704 2.292942 3.354001 4.055421 3.353836 9 N 3.353891 4.055134 3.353930 2.293084 1.009696 10 B 2.109018 1.194883 2.108876 3.597809 3.869947 11 B 2.108902 3.597754 3.870174 3.597979 2.108853 12 B 3.870247 3.597824 2.108990 1.194879 2.108929 6 7 8 9 10 6 H 0.000000 7 N 4.055363 0.000000 8 N 2.293019 2.441400 0.000000 9 N 2.292935 2.441246 2.441238 0.000000 10 B 3.597856 1.430633 1.430696 2.860251 0.000000 11 B 1.194884 2.860479 1.430626 1.430657 2.513037 12 B 3.597901 1.430683 2.860543 1.430681 2.513069 11 12 11 B 0.000000 12 B 2.513210 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.059704 1.268983 -0.000006 2 1 0 -0.075630 2.644654 -0.000011 3 1 0 -2.128796 1.149267 0.000013 4 1 0 -2.252677 -1.387870 0.000017 5 1 0 0.069251 -2.418104 -0.000022 6 1 0 2.328211 -1.256954 0.000038 7 7 0 -1.240342 0.669545 0.000010 8 7 0 1.200060 0.739346 0.000000 9 7 0 0.040311 -1.408822 -0.000014 10 5 0 -0.041510 1.450258 -0.000014 11 5 0 1.276819 -0.689220 0.000013 12 5 0 -1.235362 -0.761129 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688990 5.2681265 2.6342564 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7452911464 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684597886 A.U. after 12 cycles Convg = 0.3011D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74679 -6.74679 Alpha occ. eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55133 Alpha occ. eigenvalues -- -0.52456 -0.52454 -0.43402 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31996 -0.31994 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02421 0.02423 0.08954 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16904 0.19644 0.19645 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27184 0.28702 0.34560 0.34563 Alpha virt. eigenvalues -- 0.42107 0.45495 0.45496 0.47909 0.47913 Alpha virt. eigenvalues -- 0.50083 0.55302 0.55306 0.63677 0.67011 Alpha virt. eigenvalues -- 0.76389 0.76395 0.79018 0.79020 0.83804 Alpha virt. eigenvalues -- 0.83805 0.87428 0.88028 0.88502 0.88913 Alpha virt. eigenvalues -- 0.88914 1.02090 1.07219 1.07222 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12902 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31034 1.42167 Alpha virt. eigenvalues -- 1.42176 1.49853 1.66269 1.74472 1.74473 Alpha virt. eigenvalues -- 1.80266 1.80268 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93280 1.93286 1.98915 2.14869 2.14875 Alpha virt. eigenvalues -- 2.29923 2.32519 2.33075 2.33076 2.34735 Alpha virt. eigenvalues -- 2.34736 2.35663 2.37693 2.37695 2.44116 Alpha virt. eigenvalues -- 2.47246 2.49614 2.49622 2.59840 2.59841 Alpha virt. eigenvalues -- 2.71124 2.71126 2.73532 2.90057 2.90061 Alpha virt. eigenvalues -- 2.90136 3.11337 3.14828 3.14830 3.15246 Alpha virt. eigenvalues -- 3.44224 3.44227 3.56577 3.62911 3.62914 Alpha virt. eigenvalues -- 4.02035 4.16619 4.16624 4.31309 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74679 -6.74679 1 1 H 1S 0.00021 0.00001 0.00008 -0.00020 -0.00008 2 2S -0.00040 -0.00003 -0.00021 -0.00003 0.00047 3 3PX 0.00009 0.00001 0.00000 -0.00009 -0.00038 4 3PY 0.00005 0.00000 0.00000 -0.00001 0.00006 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00001 0.00001 0.00001 -0.00039 -0.00073 7 2S 0.00002 0.00001 0.00005 0.00354 0.00156 8 3PX -0.00001 0.00000 0.00000 -0.00005 0.00004 9 3PY 0.00001 0.00001 0.00001 0.00005 -0.00012 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00004 0.00016 0.00015 -0.00018 -0.00010 12 2S 0.00005 -0.00030 -0.00034 0.00037 0.00012 13 3PX 0.00003 -0.00008 -0.00004 0.00014 0.00033 14 3PY -0.00002 0.00004 0.00002 -0.00034 0.00038 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00001 -0.00083 0.00019 17 2S 0.00001 0.00001 0.00006 0.00328 0.00212 18 3PX 0.00001 0.00000 -0.00002 0.00006 -0.00014 19 3PY 0.00000 -0.00001 -0.00001 0.00005 -0.00004 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00003 -0.00014 0.00017 -0.00018 -0.00012 22 2S 0.00004 0.00024 -0.00038 0.00031 -0.00024 23 3PX -0.00001 0.00000 0.00000 -0.00028 0.00025 24 3PY 0.00003 0.00008 -0.00006 0.00025 -0.00007 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00001 0.00000 0.00001 -0.00032 -0.00027 27 2S 0.00002 0.00000 0.00005 0.00358 0.00184 28 3PX 0.00001 -0.00001 0.00002 0.00004 0.00005 29 3PY -0.00001 0.00000 -0.00001 -0.00007 0.00007 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.21453 0.75080 0.61279 -0.00015 -0.00003 32 2S -0.00749 0.02632 0.02156 0.00077 0.00044 33 2PX 0.00009 -0.00031 -0.00023 0.00026 0.00026 34 2PY -0.00005 0.00017 0.00013 -0.00027 0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00102 0.00339 0.00265 -0.00684 -0.00384 37 3PX -0.00009 0.00007 -0.00007 -0.00324 -0.00329 38 3PY 0.00002 -0.00005 0.00005 0.00328 -0.00145 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00177 -0.00638 -0.00526 -0.00013 0.00029 41 4YY 0.00186 -0.00647 -0.00534 0.00029 -0.00007 42 4ZZ 0.00185 -0.00641 -0.00520 0.00058 0.00030 43 4XY 0.00003 -0.00011 -0.00005 0.00010 0.00025 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.95142 0.04373 0.27951 0.00009 -0.00025 47 2S 0.03337 0.00154 0.00988 0.00090 0.00032 48 2PX 0.00037 0.00002 0.00009 -0.00022 -0.00029 49 2PY 0.00023 0.00001 0.00006 -0.00011 -0.00004 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00427 0.00019 0.00114 -0.00786 -0.00292 52 3PX -0.00006 0.00002 0.00011 0.00330 0.00314 53 3PY -0.00004 -0.00002 0.00007 0.00176 0.00027 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00809 -0.00040 -0.00244 0.00037 -0.00012 56 4YY -0.00821 -0.00036 -0.00245 0.00041 -0.00021 57 4ZZ -0.00812 -0.00037 -0.00235 0.00053 0.00034 58 4XY 0.00014 0.00002 0.00001 -0.00010 -0.00025 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S -0.18442 -0.64778 0.72912 -0.00012 0.00019 62 2S -0.00643 -0.02269 0.02564 0.00079 0.00055 63 2PX 0.00000 -0.00001 0.00001 -0.00014 0.00012 64 2PY 0.00009 0.00030 -0.00032 0.00034 0.00007 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00088 -0.00295 0.00317 -0.00699 -0.00476 67 3PX -0.00002 0.00002 0.00001 0.00170 -0.00137 68 3PY -0.00008 -0.00010 -0.00007 -0.00427 -0.00164 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00160 0.00563 -0.00637 0.00031 0.00036 71 4YY 0.00152 0.00543 -0.00621 -0.00005 0.00040 72 4ZZ 0.00159 0.00554 -0.00619 0.00057 0.00026 73 4XY -0.00002 0.00002 0.00000 -0.00016 0.00015 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 B 1S 0.00000 0.00000 0.00001 0.31961 0.88511 77 2S 0.00012 0.00012 0.00018 0.01831 0.05045 78 2PX 0.00041 -0.00024 -0.00011 0.00008 0.00000 79 2PY -0.00016 -0.00018 -0.00024 -0.00107 -0.00177 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00039 -0.00046 -0.00040 -0.00191 -0.00962 82 3PX -0.00031 0.00018 0.00009 0.00062 -0.00041 83 3PY 0.00009 0.00014 0.00004 -0.00536 -0.00026 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00017 0.00017 0.00020 -0.00273 -0.00756 86 4YY 0.00003 0.00005 0.00006 -0.00218 -0.00803 87 4ZZ -0.00004 -0.00005 -0.00005 -0.00326 -0.00913 88 4XY -0.00019 0.00012 0.00006 0.00020 -0.00018 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 B 1S 0.00000 0.00000 0.00001 0.21710 0.25570 92 2S 0.00013 -0.00008 0.00019 0.01247 0.01462 93 2PX 0.00003 0.00022 -0.00030 -0.00077 -0.00068 94 2PY 0.00043 0.00015 -0.00001 0.00047 0.00025 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00041 0.00037 -0.00047 -0.00067 -0.00204 97 3PX -0.00005 -0.00020 0.00011 -0.00487 -0.00264 98 3PY -0.00031 -0.00010 0.00007 0.00308 0.00047 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00006 -0.00014 0.00015 -0.00121 -0.00231 101 4YY 0.00028 -0.00003 0.00013 -0.00183 -0.00185 102 4ZZ -0.00004 0.00004 -0.00005 -0.00220 -0.00262 103 4XY -0.00004 -0.00011 0.00012 -0.00021 -0.00031 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00001 0.91460 -0.36987 107 2S -0.00004 0.00002 0.00024 0.05218 -0.02100 108 2PX -0.00005 -0.00023 0.00030 0.00177 -0.00026 109 2PY -0.00004 0.00042 0.00014 0.00108 -0.00022 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00028 -0.00005 -0.00066 -0.00906 0.00548 112 3PX 0.00010 0.00018 -0.00012 0.00276 0.00433 113 3PY 0.00007 -0.00031 -0.00004 0.00162 0.00217 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00003 -0.00017 0.00015 -0.00790 0.00363 116 4YY -0.00007 0.00020 0.00022 -0.00781 0.00356 117 4ZZ 0.00003 -0.00001 -0.00007 -0.00941 0.00385 118 4XY 0.00003 0.00009 -0.00012 -0.00003 0.00052 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55133 1 1 H 1S -0.00006 0.07131 -0.10877 -0.07993 -0.15888 2 2S 0.00024 0.00672 -0.02264 -0.01664 -0.08546 3 3PX 0.00013 -0.00804 0.01180 0.00869 0.00710 4 3PY -0.00050 -0.00495 0.00729 0.00533 0.00438 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00018 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2S 0.20146 23 3PX 0.00601 24 3PY 0.01428 25 3PZ 0.00700 26 6 H 1S 0.52877 27 2S 0.55188 28 3PX 0.00407 29 3PY 0.00149 30 3PZ 0.00052 31 7 N 1S 1.99164 32 2S 0.77181 33 2PX 0.82499 34 2PY 0.86924 35 2PZ 0.86381 36 3S 0.79860 37 3PX 0.34666 38 3PY 0.33863 39 3PZ 0.68626 40 4XX -0.00532 41 4YY -0.00490 42 4ZZ -0.01870 43 4XY 0.00658 44 4XZ 0.00069 45 4YZ 0.00100 46 8 N 1S 1.99164 47 2S 0.77181 48 2PX 0.82896 49 2PY 0.86526 50 2PZ 0.86380 51 3S 0.79861 52 3PX 0.34597 53 3PY 0.33936 54 3PZ 0.68627 55 4XX -0.00553 56 4YY -0.00519 57 4ZZ -0.01870 58 4XY 0.00708 59 4XZ 0.00071 60 4YZ 0.00097 61 9 N 1S 1.99164 62 2S 0.77182 63 2PX 0.88737 64 2PY 0.80685 65 2PZ 0.86380 66 3S 0.79859 67 3PX 0.33530 68 3PY 0.35000 69 3PZ 0.68628 70 4XX -0.00296 71 4YY -0.00372 72 4ZZ -0.01870 73 4XY 0.00304 74 4XZ 0.00113 75 4YZ 0.00056 76 10 B 1S 1.99177 77 2S 0.54677 78 2PX 0.59978 79 2PY 0.64602 80 2PZ 0.25162 81 3S 0.24551 82 3PX 0.03939 83 3PY 0.11906 84 3PZ 0.16733 85 4XX 0.02928 86 4YY 0.02268 87 4ZZ -0.02133 88 4XY 0.03305 89 4XZ 0.01631 90 4YZ 0.00550 91 11 B 1S 1.99177 92 2S 0.54679 93 2PX 0.63560 94 2PY 0.61021 95 2PZ 0.25164 96 3S 0.24547 97 3PX 0.10110 98 3PY 0.05731 99 3PZ 0.16727 100 4XX 0.02569 101 4YY 0.02931 102 4ZZ -0.02133 103 4XY 0.03001 104 4XZ 0.00794 105 4YZ 0.01387 106 12 B 1S 1.99177 107 2S 0.54679 108 2PX 0.63333 109 2PY 0.61247 110 2PZ 0.25163 111 3S 0.24548 112 3PX 0.09713 113 3PY 0.06126 114 3PZ 0.16726 115 4XX 0.02624 116 4YY 0.02921 117 4ZZ -0.02133 118 4XY 0.02957 119 4XZ 0.00847 120 4YZ 0.01334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455270 -0.003446 -0.000107 0.000008 -0.000108 -0.003445 2 H -0.003446 0.779587 -0.003446 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003446 0.455293 -0.003443 -0.000108 0.000008 4 H 0.000008 -0.000098 -0.003443 0.779555 -0.003445 -0.000098 5 H -0.000108 0.000008 -0.000108 -0.003445 0.455301 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779585 7 N 0.002242 -0.037335 0.356197 -0.037331 0.002242 -0.000062 8 N 0.356206 -0.037336 0.002241 -0.000062 0.002242 -0.037323 9 N 0.002243 -0.000062 0.002242 -0.037317 0.356193 -0.037331 10 B -0.030036 0.383129 -0.030052 0.002907 0.000833 0.002906 11 B -0.030045 0.002908 0.000832 0.002907 -0.030047 0.383118 12 B 0.000831 0.002907 -0.030037 0.383123 -0.030044 0.002908 7 8 9 10 11 12 1 H 0.002242 0.356206 0.002243 -0.030036 -0.030045 0.000831 2 H -0.037335 -0.037336 -0.000062 0.383129 0.002908 0.002907 3 H 0.356197 0.002241 0.002242 -0.030052 0.000832 -0.030037 4 H -0.037331 -0.000062 -0.037317 0.002907 0.002907 0.383123 5 H 0.002242 0.002242 0.356193 0.000833 -0.030047 -0.030044 6 H -0.000062 -0.037323 -0.037331 0.002906 0.383118 0.002908 7 N 6.334996 -0.026637 -0.026636 0.460208 -0.017040 0.460146 8 N -0.026637 6.335002 -0.026659 0.460186 0.460193 -0.017026 9 N -0.026636 -0.026659 6.334981 -0.017046 0.460188 0.460201 10 B 0.460208 0.460186 -0.017046 3.477730 -0.009012 -0.009018 11 B -0.017040 0.460193 0.460188 -0.009012 3.477683 -0.009030 12 B 0.460146 -0.017026 0.460201 -0.009018 -0.009030 3.477636 Mulliken atomic charges: 1 1 H 0.250387 2 H -0.086718 3 H 0.250380 4 H -0.086704 5 H 0.250379 6 H -0.086723 7 N -0.470991 8 N -0.471027 9 N -0.470995 10 B 0.307265 11 B 0.307346 12 B 0.307402 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220612 8 N -0.220640 9 N -0.220617 10 B 0.220548 11 B 0.220623 12 B 0.220698 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2420 YY= -33.2441 ZZ= -36.8213 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1938 YY= 1.1917 ZZ= -2.3855 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2328 YYY= -14.3371 ZZZ= 0.0000 XYY= 1.2328 XXY= 14.3385 XXZ= -0.0001 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8716 YYYY= -303.8526 ZZZZ= -36.6051 XXXY= 0.0030 XXXZ= -0.0005 YYYX= -0.0016 YYYZ= 0.0008 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2849 XXZZ= -61.7557 YYZZ= -61.7510 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 0.0001 N-N= 1.977452911464D+02 E-N=-9.594932172484D+02 KE= 2.403800878927D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315461 21.954823 2 O -14.315458 21.954829 3 O -14.315456 21.954770 4 O -6.746795 10.796152 5 O -6.746785 10.795271 6 O -6.746779 10.795072 7 O -0.888520 1.824992 8 O -0.835134 1.979210 9 O -0.835125 1.979208 10 O -0.551331 1.276499 11 O -0.524558 1.473073 12 O -0.524540 1.473061 13 O -0.434021 1.481269 14 O -0.433996 1.481361 15 O -0.431977 1.596576 16 O -0.386495 0.902898 17 O -0.361302 1.143104 18 O -0.319961 1.188472 19 O -0.319935 1.188509 20 O -0.275909 1.475451 21 O -0.275902 1.475444 22 V 0.024212 1.052930 23 V 0.024227 1.052950 24 V 0.089537 1.039952 25 V 0.118249 1.085562 26 V 0.118253 1.085564 27 V 0.124965 1.392497 28 V 0.169036 1.091868 29 V 0.196437 1.111786 30 V 0.196449 1.111720 31 V 0.242526 0.752732 32 V 0.271833 1.069748 33 V 0.271844 1.069771 34 V 0.287020 1.027208 35 V 0.345599 1.607739 36 V 0.345632 1.607880 37 V 0.421069 1.588723 38 V 0.454954 1.253575 39 V 0.454964 1.253628 40 V 0.479093 1.517058 41 V 0.479134 1.516999 42 V 0.500828 1.391348 43 V 0.553023 2.133027 44 V 0.553063 2.133164 45 V 0.636766 3.007643 46 V 0.670109 2.913807 47 V 0.763892 2.073273 48 V 0.763947 2.073313 49 V 0.790177 2.857767 50 V 0.790203 2.857742 51 V 0.838042 2.552517 52 V 0.838049 2.552477 53 V 0.874276 1.928388 54 V 0.880281 2.876426 55 V 0.885015 2.845271 56 V 0.889128 2.602126 57 V 0.889142 2.602112 58 V 1.020900 2.261571 59 V 1.072190 2.406962 60 V 1.072218 2.407072 61 V 1.093475 2.039160 62 V 1.110885 2.632581 63 V 1.129020 2.032549 64 V 1.209561 2.101107 65 V 1.209605 2.101139 66 V 1.247101 2.312994 67 V 1.247128 2.313175 68 V 1.308528 2.291379 69 V 1.308560 2.291394 70 V 1.310343 2.176771 71 V 1.421668 2.745396 72 V 1.421762 2.745501 73 V 1.498531 2.514583 74 V 1.662691 3.325431 75 V 1.744718 3.159549 76 V 1.744727 3.159602 77 V 1.802665 3.023593 78 V 1.802684 3.023710 79 V 1.847935 2.817961 80 V 1.847983 2.818021 81 V 1.913981 2.886425 82 V 1.932796 3.310369 83 V 1.932859 3.310472 84 V 1.989148 3.270458 85 V 2.148687 3.311180 86 V 2.148752 3.311235 87 V 2.299234 3.603904 88 V 2.325194 3.124133 89 V 2.330752 3.548025 90 V 2.330761 3.548054 91 V 2.347350 3.141288 92 V 2.347358 3.141277 93 V 2.356633 3.796511 94 V 2.376929 3.711670 95 V 2.376951 3.711676 96 V 2.441158 3.419842 97 V 2.472457 3.627365 98 V 2.496139 3.784188 99 V 2.496221 3.783993 100 V 2.598402 3.553941 101 V 2.598410 3.553963 102 V 2.711242 4.140377 103 V 2.711257 4.140409 104 V 2.735321 3.729372 105 V 2.900575 4.501575 106 V 2.900612 4.501719 107 V 2.901361 4.660919 108 V 3.113370 4.564090 109 V 3.148284 4.609333 110 V 3.148305 4.609323 111 V 3.152460 5.005891 112 V 3.442237 5.692679 113 V 3.442272 5.692771 114 V 3.565770 6.697372 115 V 3.629109 7.638120 116 V 3.629142 7.638131 117 V 4.020353 7.867539 118 V 4.166192 9.795161 119 V 4.166238 9.795100 120 V 4.313088 8.870522 Total kinetic energy from orbitals= 2.403800878927D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine_MOs Storage needed: 43764 in NPA, 58119 in NBO ( 33553616 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56573 0.16533 2 H 1 S Ryd( 2S) 0.00101 0.62895 3 H 1 px Ryd( 2p) 0.00048 2.93266 4 H 1 py Ryd( 2p) 0.00040 2.67085 5 H 1 pz Ryd( 2p) 0.00039 2.26813 6 H 2 S Val( 1S) 1.07586 0.01004 7 H 2 S Ryd( 2S) 0.00025 0.73746 8 H 2 px Ryd( 2p) 0.00001 2.39999 9 H 2 py Ryd( 2p) 0.00042 2.96287 10 H 2 pz Ryd( 2p) 0.00001 2.22603 11 H 3 S Val( 1S) 0.56574 0.16533 12 H 3 S Ryd( 2S) 0.00101 0.62895 13 H 3 px Ryd( 2p) 0.00049 2.96146 14 H 3 py Ryd( 2p) 0.00039 2.64209 15 H 3 pz Ryd( 2p) 0.00039 2.26813 16 H 4 S Val( 1S) 1.07585 0.01002 17 H 4 S Ryd( 2S) 0.00025 0.73746 18 H 4 px Ryd( 2p) 0.00031 2.80820 19 H 4 py Ryd( 2p) 0.00012 2.55463 20 H 4 pz Ryd( 2p) 0.00001 2.22601 21 H 5 S Val( 1S) 0.56575 0.16533 22 H 5 S Ryd( 2S) 0.00101 0.62898 23 H 5 px Ryd( 2p) 0.00035 2.51119 24 H 5 py Ryd( 2p) 0.00053 3.09241 25 H 5 pz Ryd( 2p) 0.00039 2.26814 26 H 6 S Val( 1S) 1.07586 0.01002 27 H 6 S Ryd( 2S) 0.00025 0.73747 28 H 6 px Ryd( 2p) 0.00033 2.83605 29 H 6 py Ryd( 2p) 0.00010 2.52680 30 H 6 pz Ryd( 2p) 0.00001 2.22602 31 N 7 S Cor( 1S) 1.99943 -14.13062 32 N 7 S Val( 2S) 1.38323 -0.58957 33 N 7 S Ryd( 3S) 0.00034 1.59061 34 N 7 S Ryd( 4S) 0.00002 3.78964 35 N 7 px Val( 2p) 1.51227 -0.23649 36 N 7 px Ryd( 3p) 0.00205 1.25246 37 N 7 py Val( 2p) 1.57564 -0.26848 38 N 7 py Ryd( 3p) 0.00126 1.18310 39 N 7 pz Val( 2p) 1.62704 -0.22312 40 N 7 pz Ryd( 3p) 0.00005 0.82006 41 N 7 dxy Ryd( 3d) 0.00032 2.67442 42 N 7 dxz Ryd( 3d) 0.00006 1.95288 43 N 7 dyz Ryd( 3d) 0.00005 1.97443 44 N 7 dx2y2 Ryd( 3d) 0.00022 2.59877 45 N 7 dz2 Ryd( 3d) 0.00040 2.36140 46 N 8 S Cor( 1S) 1.99943 -14.13063 47 N 8 S Val( 2S) 1.38323 -0.58956 48 N 8 S Ryd( 3S) 0.00034 1.59066 49 N 8 S Ryd( 4S) 0.00002 3.78961 50 N 8 px Val( 2p) 1.51798 -0.23938 51 N 8 px Ryd( 3p) 0.00198 1.24623 52 N 8 py Val( 2p) 1.56993 -0.26560 53 N 8 py Ryd( 3p) 0.00134 1.18932 54 N 8 pz Val( 2p) 1.62704 -0.22312 55 N 8 pz Ryd( 3p) 0.00005 0.82006 56 N 8 dxy Ryd( 3d) 0.00034 2.69312 57 N 8 dxz Ryd( 3d) 0.00006 1.95482 58 N 8 dyz Ryd( 3d) 0.00005 1.97250 59 N 8 dx2y2 Ryd( 3d) 0.00019 2.58006 60 N 8 dz2 Ryd( 3d) 0.00040 2.36139 61 N 9 S Cor( 1S) 1.99943 -14.13063 62 N 9 S Val( 2S) 1.38324 -0.58956 63 N 9 S Ryd( 3S) 0.00034 1.59051 64 N 9 S Ryd( 4S) 0.00002 3.78977 65 N 9 px Val( 2p) 1.60162 -0.28161 66 N 9 px Ryd( 3p) 0.00094 1.15467 67 N 9 py Val( 2p) 1.48628 -0.22336 68 N 9 py Ryd( 3p) 0.00238 1.28095 69 N 9 pz Val( 2p) 1.62705 -0.22312 70 N 9 pz Ryd( 3p) 0.00005 0.82008 71 N 9 dxy Ryd( 3d) 0.00014 2.54223 72 N 9 dxz Ryd( 3d) 0.00004 1.98329 73 N 9 dyz Ryd( 3d) 0.00007 1.94401 74 N 9 dx2y2 Ryd( 3d) 0.00039 2.73097 75 N 9 dz2 Ryd( 3d) 0.00040 2.36137 76 B 10 S Cor( 1S) 1.99917 -6.65182 77 B 10 S Val( 2S) 0.62938 0.07003 78 B 10 S Ryd( 3S) 0.00092 0.77012 79 B 10 S Ryd( 4S) 0.00018 3.14033 80 B 10 px Val( 2p) 0.47923 0.19162 81 B 10 px Ryd( 3p) 0.00486 0.44936 82 B 10 py Val( 2p) 0.75989 0.19962 83 B 10 py Ryd( 3p) 0.00325 0.62162 84 B 10 pz Val( 2p) 0.37019 0.01426 85 B 10 pz Ryd( 3p) 0.00048 0.44319 86 B 10 dxy Ryd( 3d) 0.00190 2.03041 87 B 10 dxz Ryd( 3d) 0.00117 1.57969 88 B 10 dyz Ryd( 3d) 0.00057 1.50801 89 B 10 dx2y2 Ryd( 3d) 0.00137 2.25650 90 B 10 dz2 Ryd( 3d) 0.00050 1.90433 91 B 11 S Cor( 1S) 1.99917 -6.65181 92 B 11 S Val( 2S) 0.62938 0.07005 93 B 11 S Ryd( 3S) 0.00092 0.77028 94 B 11 S Ryd( 4S) 0.00018 3.14016 95 B 11 px Val( 2p) 0.69665 0.19783 96 B 11 px Ryd( 3p) 0.00361 0.58284 97 B 11 py Val( 2p) 0.54246 0.19344 98 B 11 py Ryd( 3p) 0.00449 0.48820 99 B 11 pz Val( 2p) 0.37017 0.01428 100 B 11 pz Ryd( 3p) 0.00048 0.44325 101 B 11 dxy Ryd( 3d) 0.00153 2.18881 102 B 11 dxz Ryd( 3d) 0.00070 1.52418 103 B 11 dyz Ryd( 3d) 0.00104 1.56355 104 B 11 dx2y2 Ryd( 3d) 0.00174 2.09815 105 B 11 dz2 Ryd( 3d) 0.00050 1.90439 106 B 12 S Cor( 1S) 1.99917 -6.65183 107 B 12 S Val( 2S) 0.62941 0.07002 108 B 12 S Ryd( 3S) 0.00092 0.77007 109 B 12 S Ryd( 4S) 0.00018 3.14043 110 B 12 px Val( 2p) 0.68276 0.19744 111 B 12 px Ryd( 3p) 0.00369 0.57433 112 B 12 py Val( 2p) 0.55634 0.19379 113 B 12 py Ryd( 3p) 0.00441 0.49674 114 B 12 pz Val( 2p) 0.37014 0.01427 115 B 12 pz Ryd( 3p) 0.00048 0.44325 116 B 12 dxy Ryd( 3d) 0.00147 2.21115 117 B 12 dxz Ryd( 3d) 0.00073 1.52773 118 B 12 dyz Ryd( 3d) 0.00101 1.55995 119 B 12 dx2y2 Ryd( 3d) 0.00180 2.07568 120 B 12 dz2 Ryd( 3d) 0.00050 1.90436 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43199 0.00000 0.56573 0.00228 0.56801 H 2 -0.07655 0.00000 1.07586 0.00069 1.07655 H 3 0.43198 0.00000 0.56574 0.00228 0.56802 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43197 0.00000 0.56575 0.00228 0.56803 H 6 -0.07655 0.00000 1.07586 0.00069 1.07655 N 7 -1.10238 1.99943 6.09818 0.00478 8.10238 N 8 -1.10239 1.99943 6.09818 0.00478 8.10239 N 9 -1.10239 1.99943 6.09818 0.00478 8.10239 B 10 0.74693 1.99917 2.23869 0.01520 4.25307 B 11 0.74696 1.99917 2.23867 0.01520 4.25304 B 12 0.74697 1.99917 2.23865 0.01520 4.25303 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06888 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93112 ( 99.8360% of 42) Natural Rydberg Basis 0.06888 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.71) N 8 [core]2S( 1.38)2p( 4.71) N 9 [core]2S( 1.38)2p( 4.71) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) 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 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28396 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 8 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0251 -0.0155 0.0000 ( 71.92%) 0.8481* N 8 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7477 0.0111 0.4607 0.0069 0.0000 0.0000 0.0109 0.0000 0.0000 0.0055 -0.0119 2. (1.98670) BD ( 1) H 2 - B 10 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0005 -0.0192 0.0000 ( 45.97%) 0.6780* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0226 0.0008 0.7896 -0.0269 0.0000 0.0000 -0.0013 0.0000 0.0000 -0.0236 -0.0098 3. (1.98495) BD ( 1) H 3 - N 7 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0260 0.0140 0.0000 ( 71.92%) 0.8481* N 7 s( 22.83%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7728 0.0115 -0.4172 -0.0062 0.0000 0.0000 0.0102 0.0000 0.0000 -0.0067 0.0119 4. (1.98670) BD ( 1) H 4 - B 12 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0163 0.0101 0.0000 ( 45.97%) 0.6780* B 12 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6724 0.0229 -0.4143 0.0141 0.0000 0.0000 0.0211 0.0000 0.0000 0.0106 -0.0098 5. (1.98495) BD ( 1) H 5 - N 9 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0008 -0.0295 0.0000 ( 71.92%) 0.8481* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0251 -0.0004 0.8779 0.0131 0.0000 0.0000 0.0007 0.0000 0.0000 0.0122 0.0119 6. (1.98670) BD ( 1) H 6 - B 11 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0169 0.0091 0.0000 ( 45.97%) 0.6780* B 11 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6950 -0.0237 -0.3753 0.0128 0.0000 0.0000 -0.0197 0.0000 0.0000 0.0129 -0.0098 7. (1.98438) BD ( 1) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6332 -0.0140 0.4617 0.0075 0.0000 0.0000 0.0068 0.0000 0.0000 0.0024 -0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.6909 -0.0574 -0.4520 0.0068 0.0000 0.0000 0.0426 0.0000 0.0000 0.0151 -0.0206 8. (1.82092) BD ( 2) N 7 - B 10 ( 88.21%) 0.9392* N 7 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 1.0000 -0.0003 0.0000 0.0043 -0.0017 0.0000 0.0000 ( 11.79%) 0.3433* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0466 -0.0400 0.0000 0.0000 9. (1.98438) BD ( 1) N 7 - B 12 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0386 0.0140 0.7827 -0.0077 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0072 0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0012 0.0372 -0.8257 -0.0443 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0451 0.0206 10. (1.98438) BD ( 1) N 8 - B 10 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6586 0.0136 0.4247 0.0083 0.0000 0.0000 -0.0065 0.0000 0.0000 0.0031 -0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7156 0.0569 -0.4118 0.0101 0.0000 0.0000 -0.0406 0.0000 0.0000 0.0199 -0.0206 11. (1.98438) BD ( 1) N 8 - B 11 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0833 -0.0135 0.7792 -0.0084 0.0000 0.0000 0.0013 0.0000 0.0000 0.0071 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0460 -0.0346 -0.8244 -0.0463 0.0000 0.0000 0.0082 0.0000 0.0000 0.0445 0.0206 12. (1.82090) BD ( 2) N 8 - B 11 ( 88.21%) 0.9392* N 8 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 1.0000 -0.0003 0.0000 -0.0037 -0.0028 0.0000 0.0000 ( 11.79%) 0.3433* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0113 0.0604 0.0000 0.0000 13. (1.98438) BD ( 1) N 9 - B 11 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6971 0.0003 0.3580 -0.0159 0.0000 0.0000 0.0060 0.0000 0.0000 0.0041 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7145 -0.0197 -0.4138 -0.0544 0.0000 0.0000 0.0375 0.0000 0.0000 0.0252 -0.0206 14. (1.98438) BD ( 1) N 9 - B 12 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7165 -0.0006 -0.3175 0.0159 0.0000 0.0000 0.0054 0.0000 0.0000 -0.0047 0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7369 -0.0228 0.3723 0.0531 0.0000 0.0000 0.0344 0.0000 0.0000 -0.0294 0.0206 15. (1.82090) BD ( 2) N 9 - B 12 ( 88.21%) 0.9392* N 9 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 1.0000 -0.0003 0.0000 -0.0006 0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0579 -0.0204 0.0000 0.0000 16. (1.99943) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99943) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99917) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1017 0.0628 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.5246 -0.8514 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.90( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0010 0.0348 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 3) H 2 s( 0.16%)p99.99( 99.84%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1053 0.0567 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.4751 0.8799 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.92( 98.48%) 34. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0296 -0.0183 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.11%)p99.99( 99.89%) 36. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0033 -0.1195 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.9996 0.0286 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.95( 98.48%) 42. (0.00026) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0306 -0.0165 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0034 -0.8463 0.0019 0.4569 0.0000 0.0000 0.2179 0.0000 0.0000 -0.1430 -0.0002 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 -0.0004 -0.4728 -0.0008 -0.8757 0.0000 0.0000 0.0537 0.0000 0.0000 0.0818 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8799 0.1932 -0.0044 -0.0300 0.0024 0.0163 0.0000 0.0000 -0.3172 0.0000 0.0000 0.2078 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.07%)d 0.72( 41.93%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.93%)d 1.39( 58.07%) 54. (0.00001) RY*( 9) N 7 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 55. (0.00001) RY*(10) N 7 s( 5.27%)p 0.01( 0.03%)d17.97( 94.70%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0033 0.8186 0.0020 0.5047 0.0000 0.0000 -0.2328 0.0000 0.0000 -0.1172 -0.0002 57. (0.00095) RY*( 2) N 8 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 -0.0001 0.0000 -0.0005 -0.5222 0.0008 0.8472 0.0000 0.0000 0.0441 0.0000 0.0000 -0.0873 0.0000 58. (0.00010) RY*( 3) N 8 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1930 0.0043 0.0290 0.0026 0.0179 0.0000 0.0000 0.3385 0.0000 0.0000 0.1707 -0.2086 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 64. (0.00001) RY*( 9) N 8 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 65. (0.00001) RY*(10) N 8 s( 5.26%)p 0.01( 0.03%)d18.02( 94.71%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0001 0.0280 -0.0039 -0.9613 0.0000 0.0000 0.0148 0.0000 0.0000 0.2602 -0.0002 67. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0010 0.9948 0.0000 0.0289 0.0000 0.0000 -0.0977 0.0000 0.0000 0.0054 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 0.0001 0.0009 -0.0050 -0.0341 0.0000 0.0000 -0.0214 0.0000 0.0000 -0.3787 -0.2088 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.01%)d 0.72( 41.99%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.98%)d 1.38( 58.02%) 74. (0.00001) RY*( 9) N 9 s( 13.23%)p 0.54( 7.21%)d 6.01( 79.56%) 75. (0.00001) RY*(10) N 9 s( 5.33%)p 0.01( 0.04%)d17.77( 94.64%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0012 0.0253 -0.0403 -0.8938 0.0000 0.0000 -0.0252 0.0000 0.0000 -0.4415 -0.0480 77. (0.00272) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9962 -0.0024 0.0282 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0006 0.0000 78. (0.00202) RY*( 3) B 10 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0163 0.0000 0.9980 0.0379 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 0.0008 -0.0049 -0.0297 0.1712 0.0000 0.0000 -0.0183 0.0000 0.0000 -0.3183 0.0306 80. (0.00042) RY*( 5) B 10 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0001 0.0576 0.0182 0.0016 0.0006 0.0000 0.0000 0.9965 0.0000 0.0000 -0.0571 0.0001 81. (0.00021) RY*( 6) B 10 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0002 0.0039 0.0077 -0.1353 0.0000 0.0001 0.0192 0.0000 -0.0001 0.3376 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.25%)d 0.58( 36.75%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.7953 0.0000 -0.0358 0.6051 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 84. (0.00000) RY*( 9) B 10 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 85. (0.00001) RY*(10) B 10 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 86. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0355 -0.7868 0.0192 0.4247 0.0000 0.0000 -0.3697 0.0000 0.0000 0.2426 -0.0479 87. (0.00272) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0000 -0.0389 0.4734 -0.0720 0.8769 0.0000 0.0000 -0.0073 0.0000 -0.0001 -0.0113 0.0000 88. (0.00202) RY*( 3) B 11 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0476 0.0167 0.0000 0.4662 0.8833 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0262 0.1508 0.0141 -0.0813 0.0000 0.0000 -0.2667 0.0000 0.0000 0.1748 0.0306 90. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0001 0.0274 0.0086 0.0507 0.0160 0.0000 0.0000 0.5477 0.0000 0.0000 0.8345 0.0001 91. (0.00021) RY*( 6) B 11 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 0.0068 -0.1191 -0.0037 0.0643 0.0000 -0.0001 0.2826 0.0000 0.0000 -0.1856 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.27%)d 0.58( 36.73%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0025 0.7954 0.0000 -0.5420 0.2712 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 94. (0.00000) RY*( 9) B 11 s( 0.00%)p 1.00( 36.85%)d 1.71( 63.15%) 95. (0.00001) RY*(10) B 11 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0343 0.7614 0.0212 0.4688 0.0000 0.0000 0.3950 0.0000 0.0000 0.1988 -0.0479 97. (0.00272) RY*( 2) B 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0429 -0.5225 -0.0697 0.8486 0.0000 0.0000 0.0061 0.0000 0.0000 -0.0119 0.0000 98. (0.00202) RY*( 3) B 12 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0155 0.0000 -0.5318 0.8454 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0253 -0.1458 0.0156 -0.0898 0.0000 0.0000 0.2847 0.0000 0.0000 0.1436 0.0306 100. (0.00042) RY*( 5) B 12 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 -0.0001 0.0302 0.0095 -0.0491 -0.0155 0.0000 0.0000 0.4489 0.0000 0.0000 -0.8916 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0066 0.1153 -0.0040 0.0711 0.0000 0.0000 -0.3020 0.0000 0.0000 -0.1521 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.26%)d 0.58( 36.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7954 0.0000 0.5064 0.3330 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.70%) 104. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 36.86%)d 1.71( 63.14%) 105. (0.00001) RY*(10) B 12 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 106. (0.01234) BD*( 1) H 1 - N 8 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0251 -0.0155 0.0000 ( 28.08%) -0.5299* N 8 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7477 0.0111 0.4607 0.0069 0.0000 0.0000 0.0109 0.0000 0.0000 0.0055 -0.0119 107. (0.00614) BD*( 1) H 2 - B 10 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0005 0.0192 0.0000 ( 54.03%) -0.7351* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0226 -0.0008 -0.7896 0.0269 0.0000 0.0000 0.0013 0.0000 0.0000 0.0236 0.0098 108. (0.01234) BD*( 1) H 3 - N 7 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0260 0.0140 0.0000 ( 28.08%) -0.5299* N 7 s( 22.83%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7728 0.0115 -0.4172 -0.0062 0.0000 0.0000 0.0102 0.0000 0.0000 -0.0067 0.0119 109. (0.00614) BD*( 1) H 4 - B 12 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0163 -0.0101 0.0000 ( 54.03%) -0.7351* B 12 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6724 -0.0229 0.4143 -0.0141 0.0000 0.0000 -0.0211 0.0000 0.0000 -0.0106 0.0098 110. (0.01234) BD*( 1) H 5 - N 9 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0008 -0.0295 0.0000 ( 28.08%) -0.5299* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0251 -0.0004 0.8779 0.0131 0.0000 0.0000 0.0007 0.0000 0.0000 0.0122 0.0119 111. (0.00614) BD*( 1) H 6 - B 11 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0169 -0.0091 0.0000 ( 54.03%) -0.7351* B 11 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6950 0.0237 0.3753 -0.0128 0.0000 0.0000 0.0197 0.0000 0.0000 -0.0129 0.0098 112. (0.01539) BD*( 1) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6332 0.0140 -0.4617 -0.0075 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0024 0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.6909 0.0574 0.4520 -0.0068 0.0000 0.0000 -0.0426 0.0000 0.0000 -0.0151 0.0206 113. (0.17641) BD*( 2) N 7 - B 10 ( 11.79%) 0.3433* N 7 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 -1.0000 0.0003 0.0000 -0.0043 0.0017 0.0000 0.0000 ( 88.21%) -0.9392* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0466 0.0400 0.0000 0.0000 114. (0.01539) BD*( 1) N 7 - B 12 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0386 -0.0140 -0.7827 0.0077 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0072 -0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0012 -0.0372 0.8257 0.0443 0.0000 0.0000 0.0031 0.0000 0.0000 -0.0451 -0.0206 115. (0.01539) BD*( 1) N 8 - B 10 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6586 -0.0136 -0.4247 -0.0083 0.0000 0.0000 0.0065 0.0000 0.0000 -0.0031 0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7156 -0.0569 0.4118 -0.0101 0.0000 0.0000 0.0406 0.0000 0.0000 -0.0199 0.0206 116. (0.01539) BD*( 1) N 8 - B 11 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0833 0.0135 -0.7792 0.0084 0.0000 0.0000 -0.0013 0.0000 0.0000 -0.0071 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0460 0.0346 0.8244 0.0463 0.0000 0.0000 -0.0082 0.0000 0.0000 -0.0445 -0.0206 117. (0.17642) BD*( 2) N 8 - B 11 ( 11.79%) 0.3433* N 8 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 -1.0000 0.0003 0.0000 0.0037 0.0028 0.0000 0.0000 ( 88.21%) -0.9392* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0113 -0.0604 0.0000 0.0000 118. (0.01539) BD*( 1) N 9 - B 11 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6971 -0.0003 -0.3580 0.0159 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0041 0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7145 0.0197 0.4138 0.0544 0.0000 0.0000 -0.0375 0.0000 0.0000 -0.0252 0.0206 119. (0.01539) BD*( 1) N 9 - B 12 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7165 0.0006 0.3175 -0.0159 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0047 -0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7369 0.0228 -0.3723 -0.0531 0.0000 0.0000 -0.0344 0.0000 0.0000 0.0294 -0.0206 120. (0.17640) BD*( 2) N 9 - B 12 ( 11.79%) 0.3433* N 9 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 -1.0000 0.0003 0.0000 0.0006 -0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0579 0.0204 0.0000 0.0000 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 ======================================================================================== 7. BD ( 1) N 7 - B 10 90.0 33.1 90.0 37.1 4.1 90.0 210.7 2.3 8. BD ( 2) N 7 - B 10 90.0 33.1 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 7 - B 12 90.0 270.2 90.0 266.1 4.1 90.0 92.5 2.3 10. BD ( 1) N 8 - B 10 90.0 150.2 90.0 146.1 4.1 90.0 332.5 2.3 11. BD ( 1) N 8 - B 11 90.0 273.1 90.0 277.2 4.1 90.0 90.7 2.3 12. BD ( 2) N 8 - B 11 90.0 273.1 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) N 9 - B 11 90.0 30.2 90.0 26.1 4.1 90.0 212.5 2.3 14. BD ( 1) N 9 - B 12 90.0 153.1 90.0 157.2 4.1 90.0 330.8 2.3 15. BD ( 2) N 9 - B 12 90.0 153.1 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 7 - B 10 90.0 33.1 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 8 - B 11 90.0 273.1 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) N 9 - B 12 90.0 153.1 0.0 0.0 90.0 0.0 0.0 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) H 1 - N 8 / 76. RY*( 1) B 10 0.90 1.53 0.033 1. BD ( 1) H 1 - N 8 / 86. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 8 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 8 /115. BD*( 1) N 8 - B 10 1.12 1.12 0.032 1. BD ( 1) H 1 - N 8 /116. BD*( 1) N 8 - B 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 8 /118. BD*( 1) N 9 - B 11 1.83 1.12 0.040 2. BD ( 1) H 2 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 2. BD ( 1) H 2 - B 10 / 56. RY*( 1) N 8 0.70 1.88 0.032 2. BD ( 1) H 2 - B 10 /114. BD*( 1) N 7 - B 12 3.38 0.91 0.050 2. BD ( 1) H 2 - B 10 /116. BD*( 1) N 8 - B 11 3.38 0.91 0.050 3. BD ( 1) H 3 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 3. BD ( 1) H 3 - N 7 / 96. RY*( 1) B 12 0.90 1.53 0.033 3. BD ( 1) H 3 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 3. BD ( 1) H 3 - N 7 /114. BD*( 1) N 7 - B 12 1.12 1.12 0.032 3. BD ( 1) H 3 - N 7 /115. BD*( 1) N 8 - B 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 7 /119. BD*( 1) N 9 - B 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 12 / 46. RY*( 1) N 7 0.70 1.88 0.032 4. BD ( 1) H 4 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 4. BD ( 1) H 4 - B 12 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 4. BD ( 1) H 4 - B 12 /118. BD*( 1) N 9 - B 11 3.38 0.91 0.050 5. BD ( 1) H 5 - N 9 / 86. RY*( 1) B 11 0.90 1.53 0.033 5. BD ( 1) H 5 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 5. BD ( 1) H 5 - N 9 /114. BD*( 1) N 7 - B 12 1.83 1.12 0.040 5. BD ( 1) H 5 - N 9 /116. BD*( 1) N 8 - B 11 1.83 1.12 0.040 5. BD ( 1) H 5 - N 9 /118. BD*( 1) N 9 - B 11 1.12 1.12 0.032 5. BD ( 1) H 5 - N 9 /119. BD*( 1) N 9 - B 12 1.12 1.12 0.032 6. BD ( 1) H 6 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 6. BD ( 1) H 6 - B 11 / 66. RY*( 1) N 9 0.70 1.88 0.032 6. BD ( 1) H 6 - B 11 /115. BD*( 1) N 8 - B 10 3.38 0.91 0.050 6. BD ( 1) H 6 - B 11 /119. BD*( 1) N 9 - B 12 3.38 0.91 0.050 7. BD ( 1) N 7 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /106. BD*( 1) H 1 - N 8 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /108. BD*( 1) H 3 - N 7 1.65 1.18 0.039 7. BD ( 1) N 7 - B 10 /109. BD*( 1) H 4 - B 12 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /114. BD*( 1) N 7 - B 12 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /119. BD*( 1) N 9 - B 12 0.63 1.19 0.025 8. BD ( 2) N 7 - B 10 / 31. RY*( 2) H 3 0.74 2.54 0.040 8. BD ( 2) N 7 - B 10 / 98. RY*( 3) B 12 0.95 1.85 0.039 8. BD ( 2) N 7 - B 10 /102. RY*( 7) B 12 1.17 1.08 0.033 8. BD ( 2) N 7 - B 10 /113. BD*( 2) N 7 - B 10 0.72 0.33 0.014 8. BD ( 2) N 7 - B 10 /120. BD*( 2) N 9 - B 12 37.56 0.33 0.100 9. BD ( 1) N 7 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 9. BD ( 1) N 7 - B 12 /107. BD*( 1) H 2 - B 10 1.52 1.20 0.038 9. BD ( 1) N 7 - B 12 /108. BD*( 1) H 3 - N 7 1.65 1.18 0.039 9. BD ( 1) N 7 - B 12 /110. BD*( 1) H 5 - N 9 1.89 1.18 0.042 9. BD ( 1) N 7 - B 12 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 9. BD ( 1) N 7 - B 12 /115. BD*( 1) N 8 - B 10 0.63 1.19 0.025 10. BD ( 1) N 8 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 10. BD ( 1) N 8 - B 10 /106. BD*( 1) H 1 - N 8 1.64 1.18 0.039 10. BD ( 1) N 8 - B 10 /108. BD*( 1) H 3 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 10 /111. BD*( 1) H 6 - B 11 1.52 1.20 0.038 10. BD ( 1) N 8 - B 10 /116. BD*( 1) N 8 - B 11 5.00 1.19 0.069 10. BD ( 1) N 8 - B 10 /118. BD*( 1) N 9 - B 11 0.63 1.19 0.025 11. BD ( 1) N 8 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 11. BD ( 1) N 8 - B 11 /106. BD*( 1) H 1 - N 8 1.65 1.18 0.039 11. BD ( 1) N 8 - B 11 /107. BD*( 1) H 2 - B 10 1.52 1.20 0.038 11. BD ( 1) N 8 - B 11 /110. BD*( 1) H 5 - N 9 1.89 1.18 0.042 11. BD ( 1) N 8 - B 11 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 11. BD ( 1) N 8 - B 11 /115. BD*( 1) N 8 - B 10 5.00 1.19 0.069 12. BD ( 2) N 8 - B 11 / 23. RY*( 2) H 1 0.74 2.54 0.040 12. BD ( 2) N 8 - B 11 / 78. RY*( 3) B 10 0.95 1.85 0.039 12. BD ( 2) N 8 - B 11 / 82. RY*( 7) B 10 1.18 1.08 0.033 12. BD ( 2) N 8 - B 11 /113. BD*( 2) N 7 - B 10 37.57 0.33 0.100 12. BD ( 2) N 8 - B 11 /117. BD*( 2) N 8 - B 11 0.72 0.33 0.014 13. BD ( 1) N 9 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 11 /106. BD*( 1) H 1 - N 8 1.89 1.18 0.042 13. BD ( 1) N 9 - B 11 /109. BD*( 1) H 4 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 11 /110. BD*( 1) H 5 - N 9 1.65 1.18 0.039 13. BD ( 1) N 9 - B 11 /114. BD*( 1) N 7 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 11 /119. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 1) N 9 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 14. BD ( 1) N 9 - B 12 /108. BD*( 1) H 3 - N 7 1.89 1.18 0.042 14. BD ( 1) N 9 - B 12 /110. BD*( 1) H 5 - N 9 1.65 1.18 0.039 14. BD ( 1) N 9 - B 12 /111. BD*( 1) H 6 - B 11 1.52 1.20 0.038 14. BD ( 1) N 9 - B 12 /116. BD*( 1) N 8 - B 11 0.63 1.19 0.025 14. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 11 5.00 1.19 0.069 15. BD ( 2) N 9 - B 12 / 39. RY*( 2) H 5 0.74 2.54 0.040 15. BD ( 2) N 9 - B 12 / 88. RY*( 3) B 11 0.95 1.85 0.039 15. BD ( 2) N 9 - B 12 / 92. RY*( 7) B 11 1.18 1.08 0.033 15. BD ( 2) N 9 - B 12 /117. BD*( 2) N 8 - B 11 37.57 0.33 0.100 15. BD ( 2) N 9 - B 12 /120. BD*( 2) N 9 - B 12 0.72 0.33 0.014 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 97. RY*( 2) B 12 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /114. BD*( 1) N 7 - B 12 0.75 14.64 0.094 17. CR ( 1) N 8 / 77. RY*( 2) B 10 1.82 14.56 0.145 17. CR ( 1) N 8 / 87. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 10 0.75 14.64 0.094 17. CR ( 1) N 8 /116. BD*( 1) N 8 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 / 87. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 /119. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /106. BD*( 1) H 1 - N 8 0.94 7.14 0.074 19. CR ( 1) B 10 /108. BD*( 1) H 3 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /114. BD*( 1) N 7 - B 12 2.03 7.16 0.108 19. CR ( 1) B 10 /116. BD*( 1) N 8 - B 11 2.03 7.16 0.108 20. CR ( 1) B 11 /106. BD*( 1) H 1 - N 8 0.94 7.14 0.074 20. CR ( 1) B 11 /110. BD*( 1) H 5 - N 9 0.94 7.14 0.074 20. CR ( 1) B 11 /115. BD*( 1) N 8 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /119. BD*( 1) N 9 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /108. BD*( 1) H 3 - N 7 0.94 7.14 0.074 21. CR ( 1) B 12 /110. BD*( 1) H 5 - N 9 0.94 7.14 0.074 21. CR ( 1) B 12 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 11 2.03 7.16 0.108 113. BD*( 2) N 7 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 113. BD*( 2) N 7 - B 10 / 82. RY*( 7) B 10 1.60 0.75 0.104 117. BD*( 2) N 8 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 117. BD*( 2) N 8 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 120. BD*( 2) N 9 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 120. BD*( 2) N 9 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 8 1.98495 -0.61484 112(v),118(v),116(g),115(g) 86(v),76(v) 2. BD ( 1) H 2 - B 10 1.98670 -0.40393 114(v),116(v),46(v),56(v) 3. BD ( 1) H 3 - N 7 1.98495 -0.61484 115(v),119(v),112(g),114(g) 76(v),96(v) 4. BD ( 1) H 4 - B 12 1.98670 -0.40396 112(v),118(v),66(v),46(v) 5. BD ( 1) H 5 - N 9 1.98495 -0.61482 116(v),114(v),118(g),119(g) 86(v),96(v) 6. BD ( 1) H 6 - B 11 1.98670 -0.40394 119(v),115(v),56(v),66(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68872 114(g),106(v),108(g),109(v) 97(v),119(v) 8. BD ( 2) N 7 - B 10 1.82092 -0.27140 120(v),102(v),98(v),31(v) 113(g) 9. BD ( 1) N 7 - B 12 1.98438 -0.68869 112(g),110(v),108(g),107(v) 77(v),115(v) 10. BD ( 1) N 8 - B 10 1.98438 -0.68868 116(g),108(v),106(g),111(v) 87(v),118(v) 11. BD ( 1) N 8 - B 11 1.98438 -0.68872 115(g),110(v),106(g),107(v) 77(v),112(v) 12. BD ( 2) N 8 - B 11 1.82090 -0.27139 113(v),82(v),78(v),23(v) 117(g) 13. BD ( 1) N 9 - B 11 1.98438 -0.68871 119(g),106(v),110(g),109(v) 97(v),114(v) 14. BD ( 1) N 9 - B 12 1.98438 -0.68870 118(g),108(v),110(g),111(v) 87(v),116(v) 15. BD ( 2) N 9 - B 12 1.82090 -0.27139 117(v),92(v),88(v),39(v) 120(g) 16. CR ( 1) N 7 1.99943 -14.13096 77(v),97(v),112(g),114(g) 17. CR ( 1) N 8 1.99943 -14.13096 77(v),87(v),116(g),115(g) 18. CR ( 1) N 9 1.99943 -14.13096 87(v),97(v),118(g),119(g) 19. CR ( 1) B 10 1.99917 -6.65245 114(v),116(v),106(v),108(v) 20. CR ( 1) B 11 1.99917 -6.65244 119(v),115(v),106(v),110(v) 21. CR ( 1) B 12 1.99917 -6.65246 118(v),112(v),108(v),110(v) 22. RY*( 1) H 1 0.00102 0.69909 23. RY*( 2) H 1 0.00039 2.26813 24. RY*( 3) H 1 0.00035 2.51065 25. RY*( 4) H 1 0.00001 3.01246 26. RY*( 1) H 2 0.00026 0.73511 27. RY*( 2) H 2 0.00001 2.39999 28. RY*( 3) H 2 0.00001 2.96253 29. RY*( 4) H 2 0.00001 2.22603 30. RY*( 1) H 3 0.00102 0.69908 31. RY*( 2) H 3 0.00039 2.26813 32. RY*( 3) H 3 0.00035 2.51067 33. RY*( 4) H 3 0.00001 3.01249 34. RY*( 1) H 4 0.00026 0.73511 35. RY*( 2) H 4 0.00001 2.80805 36. RY*( 3) H 4 0.00001 2.55444 37. RY*( 4) H 4 0.00001 2.22601 38. RY*( 1) H 5 0.00102 0.69908 39. RY*( 2) H 5 0.00039 2.26814 40. RY*( 3) H 5 0.00035 2.51071 41. RY*( 4) H 5 0.00001 3.01252 42. RY*( 1) H 6 0.00026 0.73512 43. RY*( 2) H 6 0.00001 2.83587 44. RY*( 3) H 6 0.00001 2.52664 45. RY*( 4) H 6 0.00001 2.22602 46. RY*( 1) N 7 0.00156 1.47224 47. RY*( 2) N 7 0.00095 1.19038 48. RY*( 3) N 7 0.00010 2.12748 49. RY*( 4) N 7 0.00009 1.25305 50. RY*( 5) N 7 0.00004 1.98327 51. RY*( 6) N 7 0.00003 2.50501 52. RY*( 7) N 7 0.00002 3.44040 53. RY*( 8) N 7 0.00000 1.51095 54. RY*( 9) N 7 0.00001 2.49136 55. RY*( 10) N 7 0.00001 2.22201 56. RY*( 1) N 8 0.00156 1.47227 57. RY*( 2) N 8 0.00095 1.19036 58. RY*( 3) N 8 0.00010 2.12711 59. RY*( 4) N 8 0.00009 1.25321 60. RY*( 5) N 8 0.00004 1.98325 61. RY*( 6) N 8 0.00003 2.50502 62. RY*( 7) N 8 0.00002 3.44153 63. RY*( 8) N 8 0.00000 1.51080 64. RY*( 9) N 8 0.00001 2.49029 65. RY*( 10) N 8 0.00001 2.22229 66. RY*( 1) N 9 0.00156 1.47226 67. RY*( 2) N 9 0.00095 1.19042 68. RY*( 3) N 9 0.00010 2.12752 69. RY*( 4) N 9 0.00009 1.25372 70. RY*( 5) N 9 0.00004 1.98328 71. RY*( 6) N 9 0.00003 2.50496 72. RY*( 7) N 9 0.00002 3.43749 73. RY*( 8) N 9 0.00000 1.51028 74. RY*( 9) N 9 0.00001 2.49555 75. RY*( 10) N 9 0.00001 2.22074 76. RY*( 1) B 10 0.00332 0.91843 77. RY*( 2) B 10 0.00272 0.42621 78. RY*( 3) B 10 0.00202 1.57574 79. RY*( 4) B 10 0.00072 0.92279 80. RY*( 5) B 10 0.00042 2.00898 81. RY*( 6) B 10 0.00021 2.78022 82. RY*( 7) B 10 0.00012 0.81042 83. RY*( 8) B 10 0.00000 1.14415 84. RY*( 9) B 10 0.00000 2.16910 85. RY*( 10) B 10 0.00001 1.88895 86. RY*( 1) B 11 0.00332 0.91850 87. RY*( 2) B 11 0.00272 0.42621 88. RY*( 3) B 11 0.00202 1.57571 89. RY*( 4) B 11 0.00072 0.92302 90. RY*( 5) B 11 0.00042 2.00902 91. RY*( 6) B 11 0.00021 2.78003 92. RY*( 7) B 11 0.00012 0.81028 93. RY*( 8) B 11 0.00000 2.16668 94. RY*( 9) B 11 0.00000 1.14441 95. RY*( 10) B 11 0.00001 1.89138 96. RY*( 1) B 12 0.00332 0.91856 97. RY*( 2) B 12 0.00272 0.42620 98. RY*( 3) B 12 0.00202 1.57572 99. RY*( 4) B 12 0.00072 0.92290 100. RY*( 5) B 12 0.00042 2.00898 101. RY*( 6) B 12 0.00021 2.78008 102. RY*( 7) B 12 0.00012 0.81036 103. RY*( 8) B 12 0.00000 2.16670 104. RY*( 9) B 12 0.00000 1.14429 105. RY*( 10) B 12 0.00001 1.89135 106. BD*( 1) H 1 - N 8 0.01234 0.49147 107. BD*( 1) H 2 - B 10 0.00614 0.50983 108. BD*( 1) H 3 - N 7 0.01234 0.49148 109. BD*( 1) H 4 - B 12 0.00614 0.50981 110. BD*( 1) H 5 - N 9 0.01234 0.49148 111. BD*( 1) H 6 - B 11 0.00614 0.50981 112. BD*( 1) N 7 - B 10 0.01539 0.50524 113. BD*( 2) N 7 - B 10 0.17641 0.06322 120(v),117(v),82(g),78(g) 114. BD*( 1) N 7 - B 12 0.01539 0.50519 115. BD*( 1) N 8 - B 10 0.01539 0.50517 116. BD*( 1) N 8 - B 11 0.01539 0.50526 117. BD*( 2) N 8 - B 11 0.17642 0.06323 113(v),120(v),92(g),88(g) 118. BD*( 1) N 9 - B 11 0.01539 0.50523 119. BD*( 1) N 9 - B 12 0.01539 0.50520 120. BD*( 2) N 9 - B 12 0.17640 0.06321 113(v),117(v),102(g),98(g) ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67699 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-262|SP|RB3LYP|6-31G(d,p)|B3H6N3|AJG110|25-Feb-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Borazine_MOs||0,1|H ,0,2.05969224,1.26900144,-0.00000633|H,0,-0.07565326,2.64465339,-0.000 01059|H,0,-2.12880645,1.14924805,0.00001313|H,0,-2.25266479,-1.3878902 3,0.00001739|H,0,0.06927219,-2.41810328,-0.00002187|H,0,2.32822217,-1. 25693275,0.00003763|N,0,-1.24034795,0.6695341,0.00001016|N,0,1.2000535 3,0.73935628,-0.00000011|N,0,0.04032357,-1.40882196,-0.00001417|B,0,-0 .04152284,1.4502575,-0.00001378|B,0,1.27682481,-0.68920865,0.00001338| B,0,-1.23535521,-0.76113997,0.00000031||Version=EM64W-G09RevC.01|State =1-A|HF=-242.6845979|RMSD=3.011e-009|Dipole=-0.0000727,-0.0000932,-0.0 000141|Quadrupole=0.8875443,0.886004,-1.7735483,0.0001343,-0.0000227,0 .000021|PG=C01 [X(B3H6N3)]||@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 16:01:31 2013.