Entering Link 1 = C:\G09W\l1.exe PID= 2232. 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 24-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\mc1210\Desktop\lab\Borazine\Borazine_opt_po.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 2.05968 1.26901 -0.00001 H -0.07567 2.64465 -0.00001 H -2.12881 1.14924 0.00001 H -2.25266 -1.3879 0.00002 H 0.06929 -2.4181 -0.00002 H 2.32823 -1.25692 0.00004 B 1.27683 -0.6892 0.00001 B -1.23535 -0.76115 0. N 0.04033 -1.40882 -0.00001 N -1.24035 0.66953 0.00001 N 1.20005 0.73936 0. B -0.04153 1.45026 -0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.059685 1.269014 -0.000006 2 1 0 -0.075669 2.644653 -0.000011 3 1 0 -2.128813 1.149235 0.000013 4 1 0 -2.252657 -1.387904 0.000017 5 1 0 0.069286 -2.418103 -0.000022 6 1 0 2.328230 -1.256919 0.000038 7 5 0 1.276829 -0.689201 0.000013 8 5 0 -1.235351 -0.761147 0.000000 9 7 0 0.040332 -1.408822 -0.000014 10 7 0 -1.240352 0.669527 0.000010 11 7 0 1.200049 0.739363 0.000000 12 5 0 -0.041531 1.450257 -0.000014 --------------------------------------------------------------------- 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 B 2.108902 3.597754 3.870174 3.597979 2.108853 8 B 3.870247 3.597824 2.108990 1.194879 2.108929 9 N 3.353891 4.055134 3.353930 2.293084 1.009696 10 N 3.354046 2.292948 1.009695 2.292985 3.353895 11 N 1.009704 2.292942 3.354001 4.055421 3.353836 12 B 2.109018 1.194883 2.108876 3.597809 3.869947 6 7 8 9 10 6 H 0.000000 7 B 1.194884 0.000000 8 B 3.597901 2.513210 0.000000 9 N 2.292935 1.430657 1.430681 0.000000 10 N 4.055363 2.860479 1.430683 2.441246 0.000000 11 N 2.293019 1.430626 2.860543 2.441238 2.441400 12 B 3.597856 2.513037 2.513069 2.860251 1.430633 11 12 11 N 0.000000 12 B 1.430696 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 2.059678 1.269025 -0.000006 2 1 0 -0.075684 2.644653 -0.000011 3 1 0 -2.128820 1.149223 0.000013 4 1 0 -2.252649 -1.387916 0.000017 5 1 0 0.069300 -2.418102 -0.000022 6 1 0 2.328237 -1.256906 0.000038 7 5 0 1.276833 -0.689194 0.000013 8 5 0 -1.235346 -0.761154 0.000000 9 7 0 0.040340 -1.408821 -0.000014 10 7 0 -1.240356 0.669520 0.000010 11 7 0 1.200045 0.739370 0.000000 12 5 0 -0.041540 1.450257 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688991 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 197.7452911416 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 = 0.3010D-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 0.00000 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 B 1S 0.00000 0.00000 0.00001 0.21714 0.25565 32 2S 0.00013 -0.00008 0.00019 0.01247 0.01461 33 2PX 0.00003 0.00022 -0.00030 -0.00077 -0.00068 34 2PY 0.00043 0.00015 -0.00001 0.00047 0.00025 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00041 0.00037 -0.00047 -0.00068 -0.00204 37 3PX -0.00005 -0.00020 0.00011 -0.00487 -0.00263 38 3PY -0.00031 -0.00010 0.00007 0.00308 0.00047 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00006 -0.00014 0.00015 -0.00121 -0.00231 41 4YY 0.00028 -0.00003 0.00013 -0.00183 -0.00185 42 4ZZ -0.00004 0.00004 -0.00005 -0.00220 -0.00262 43 4XY -0.00004 -0.00011 0.00012 -0.00021 -0.00031 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 B 1S 0.00000 0.00000 0.00001 0.91456 -0.36996 47 2S -0.00004 0.00002 0.00024 0.05218 -0.02101 48 2PX -0.00005 -0.00023 0.00030 0.00177 -0.00026 49 2PY -0.00004 0.00042 0.00014 0.00108 -0.00022 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00028 -0.00005 -0.00066 -0.00906 0.00548 52 3PX 0.00010 0.00018 -0.00012 0.00277 0.00433 53 3PY 0.00007 -0.00031 -0.00004 0.00162 0.00217 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00003 -0.00017 0.00015 -0.00790 0.00363 56 4YY -0.00007 0.00020 0.00022 -0.00781 0.00356 57 4ZZ 0.00003 -0.00001 -0.00007 -0.00941 0.00385 58 4XY 0.00003 0.00009 -0.00012 -0.00003 0.00052 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 -0.18449 -0.64826 0.72867 -0.00012 0.00019 62 2S -0.00644 -0.02271 0.02562 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 -0.00009 -0.00010 -0.00007 -0.00427 -0.00164 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00160 0.00564 -0.00637 0.00031 0.00036 71 4YY 0.00152 0.00544 -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 N 1S -0.21430 0.75040 0.61336 -0.00015 -0.00003 77 2S -0.00748 0.02631 0.02158 0.00077 0.00044 78 2PX 0.00009 -0.00031 -0.00023 0.00026 0.00026 79 2PY -0.00005 0.00017 0.00013 -0.00027 0.00013 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00102 0.00339 0.00265 -0.00684 -0.00384 82 3PX -0.00009 0.00007 -0.00007 -0.00324 -0.00329 83 3PY 0.00002 -0.00005 0.00005 0.00328 -0.00145 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00177 -0.00637 -0.00526 -0.00013 0.00029 86 4YY 0.00185 -0.00647 -0.00534 0.00029 -0.00007 87 4ZZ 0.00184 -0.00641 -0.00520 0.00058 0.00030 88 4XY 0.00003 -0.00011 -0.00005 0.00010 0.00025 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 N 1S 0.95146 0.04331 0.27945 0.00009 -0.00025 92 2S 0.03337 0.00153 0.00988 0.00090 0.00032 93 2PX 0.00037 0.00002 0.00009 -0.00022 -0.00029 94 2PY 0.00023 0.00001 0.00006 -0.00011 -0.00004 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00427 0.00018 0.00114 -0.00786 -0.00292 97 3PX -0.00006 0.00002 0.00011 0.00330 0.00314 98 3PY -0.00004 -0.00002 0.00007 0.00176 0.00027 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00809 -0.00040 -0.00244 0.00037 -0.00012 101 4YY -0.00821 -0.00035 -0.00245 0.00041 -0.00021 102 4ZZ -0.00812 -0.00037 -0.00235 0.00053 0.00034 103 4XY 0.00014 0.00002 0.00001 -0.00010 -0.00025 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 0.31970 0.88509 107 2S 0.00012 0.00012 0.00018 0.01831 0.05045 108 2PX 0.00041 -0.00024 -0.00011 0.00008 0.00000 109 2PY -0.00016 -0.00018 -0.00024 -0.00107 -0.00177 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00039 -0.00046 -0.00040 -0.00191 -0.00962 112 3PX -0.00031 0.00018 0.00009 0.00062 -0.00041 113 3PY 0.00009 0.00014 0.00004 -0.00536 -0.00026 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00017 0.00017 0.00020 -0.00273 -0.00756 116 4YY 0.00003 0.00005 0.00006 -0.00218 -0.00803 117 4ZZ -0.00004 -0.00005 -0.00005 -0.00326 -0.00913 118 4XY -0.00019 0.00012 0.00006 0.00020 -0.00018 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 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0.55188 28 3PX 0.00407 29 3PY 0.00149 30 3PZ 0.00052 31 7 B 1S 1.99177 32 2S 0.54679 33 2PX 0.63560 34 2PY 0.61021 35 2PZ 0.25164 36 3S 0.24547 37 3PX 0.10110 38 3PY 0.05731 39 3PZ 0.16727 40 4XX 0.02569 41 4YY 0.02931 42 4ZZ -0.02133 43 4XY 0.03001 44 4XZ 0.00793 45 4YZ 0.01387 46 8 B 1S 1.99177 47 2S 0.54679 48 2PX 0.63333 49 2PY 0.61247 50 2PZ 0.25163 51 3S 0.24548 52 3PX 0.09713 53 3PY 0.06126 54 3PZ 0.16726 55 4XX 0.02624 56 4YY 0.02921 57 4ZZ -0.02133 58 4XY 0.02957 59 4XZ 0.00847 60 4YZ 0.01334 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 N 1S 1.99164 77 2S 0.77181 78 2PX 0.82499 79 2PY 0.86924 80 2PZ 0.86381 81 3S 0.79860 82 3PX 0.34666 83 3PY 0.33863 84 3PZ 0.68626 85 4XX -0.00532 86 4YY -0.00490 87 4ZZ -0.01870 88 4XY 0.00658 89 4XZ 0.00069 90 4YZ 0.00100 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.82896 94 2PY 0.86526 95 2PZ 0.86380 96 3S 0.79861 97 3PX 0.34597 98 3PY 0.33936 99 3PZ 0.68627 100 4XX -0.00553 101 4YY -0.00519 102 4ZZ -0.01870 103 4XY 0.00708 104 4XZ 0.00071 105 4YZ 0.00097 106 12 B 1S 1.99177 107 2S 0.54677 108 2PX 0.59978 109 2PY 0.64602 110 2PZ 0.25162 111 3S 0.24551 112 3PX 0.03939 113 3PY 0.11906 114 3PZ 0.16733 115 4XX 0.02928 116 4YY 0.02268 117 4ZZ -0.02133 118 4XY 0.03305 119 4XZ 0.01631 120 4YZ 0.00550 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 B -0.030045 0.002908 0.000832 0.002907 -0.030047 0.383118 8 B 0.000831 0.002907 -0.030037 0.383123 -0.030044 0.002908 9 N 0.002243 -0.000062 0.002242 -0.037317 0.356193 -0.037331 10 N 0.002242 -0.037335 0.356197 -0.037331 0.002242 -0.000062 11 N 0.356206 -0.037336 0.002241 -0.000062 0.002242 -0.037323 12 B -0.030036 0.383129 -0.030052 0.002907 0.000833 0.002906 7 8 9 10 11 12 1 H -0.030045 0.000831 0.002243 0.002242 0.356206 -0.030036 2 H 0.002908 0.002907 -0.000062 -0.037335 -0.037336 0.383129 3 H 0.000832 -0.030037 0.002242 0.356197 0.002241 -0.030052 4 H 0.002907 0.383123 -0.037317 -0.037331 -0.000062 0.002907 5 H -0.030047 -0.030044 0.356193 0.002242 0.002242 0.000833 6 H 0.383118 0.002908 -0.037331 -0.000062 -0.037323 0.002906 7 B 3.477683 -0.009030 0.460188 -0.017040 0.460193 -0.009012 8 B -0.009030 3.477636 0.460201 0.460146 -0.017026 -0.009018 9 N 0.460188 0.460201 6.334981 -0.026636 -0.026659 -0.017046 10 N -0.017040 0.460146 -0.026636 6.334997 -0.026637 0.460208 11 N 0.460193 -0.017026 -0.026659 -0.026637 6.335002 0.460186 12 B -0.009012 -0.009018 -0.017046 0.460208 0.460186 3.477730 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 B 0.307346 8 B 0.307402 9 N -0.470995 10 N -0.470991 11 N -0.471027 12 B 0.307265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220623 8 B 0.220698 9 N -0.220617 10 N -0.220612 11 N -0.220640 12 B 0.220548 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= -1.2337 YYY= -14.3370 ZZZ= 0.0000 XYY= 1.2337 XXY= 14.3384 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= 1.977452911416D+02 E-N=-9.594932172486D+02 KE= 2.403800878865D+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 1.027209 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 4.609332 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= 2.403800878865D+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: Title Card Required 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 2.93265 4 H 1 py Ryd( 2p) 0.00040 2.67086 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 2.40000 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 2.96147 14 H 3 py Ryd( 2p) 0.00039 2.64208 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 2.80819 19 H 4 py Ryd( 2p) 0.00012 2.55464 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 2.83606 29 H 6 py Ryd( 2p) 0.00010 2.52679 30 H 6 pz Ryd( 2p) 0.00001 2.22602 31 B 7 S Cor( 1S) 1.99917 -6.65181 32 B 7 S Val( 2S) 0.62938 0.07005 33 B 7 S Ryd( 3S) 0.00092 0.77028 34 B 7 S Ryd( 4S) 0.00018 3.14016 35 B 7 px Val( 2p) 0.69666 0.19783 36 B 7 px Ryd( 3p) 0.00361 0.58284 37 B 7 py Val( 2p) 0.54245 0.19344 38 B 7 py Ryd( 3p) 0.00449 0.48820 39 B 7 pz Val( 2p) 0.37017 0.01428 40 B 7 pz Ryd( 3p) 0.00048 0.44325 41 B 7 dxy Ryd( 3d) 0.00153 2.18880 42 B 7 dxz Ryd( 3d) 0.00070 1.52418 43 B 7 dyz Ryd( 3d) 0.00104 1.56356 44 B 7 dx2y2 Ryd( 3d) 0.00174 2.09816 45 B 7 dz2 Ryd( 3d) 0.00050 1.90439 46 B 8 S Cor( 1S) 1.99917 -6.65183 47 B 8 S Val( 2S) 0.62941 0.07002 48 B 8 S Ryd( 3S) 0.00092 0.77007 49 B 8 S Ryd( 4S) 0.00018 3.14043 50 B 8 px Val( 2p) 0.68276 0.19744 51 B 8 px Ryd( 3p) 0.00369 0.57432 52 B 8 py Val( 2p) 0.55634 0.19379 53 B 8 py Ryd( 3p) 0.00441 0.49674 54 B 8 pz Val( 2p) 0.37014 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44325 56 B 8 dxy Ryd( 3d) 0.00147 2.21115 57 B 8 dxz Ryd( 3d) 0.00073 1.52773 58 B 8 dyz Ryd( 3d) 0.00101 1.55995 59 B 8 dx2y2 Ryd( 3d) 0.00180 2.07568 60 B 8 dz2 Ryd( 3d) 0.00050 1.90436 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 N 10 S Cor( 1S) 1.99943 -14.13062 77 N 10 S Val( 2S) 1.38323 -0.58957 78 N 10 S Ryd( 3S) 0.00034 1.59061 79 N 10 S Ryd( 4S) 0.00002 3.78964 80 N 10 px Val( 2p) 1.51227 -0.23649 81 N 10 px Ryd( 3p) 0.00205 1.25246 82 N 10 py Val( 2p) 1.57564 -0.26848 83 N 10 py Ryd( 3p) 0.00126 1.18310 84 N 10 pz Val( 2p) 1.62704 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82006 86 N 10 dxy Ryd( 3d) 0.00032 2.67441 87 N 10 dxz Ryd( 3d) 0.00006 1.95288 88 N 10 dyz Ryd( 3d) 0.00005 1.97443 89 N 10 dx2y2 Ryd( 3d) 0.00022 2.59878 90 N 10 dz2 Ryd( 3d) 0.00040 2.36140 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38323 -0.58956 93 N 11 S Ryd( 3S) 0.00034 1.59066 94 N 11 S Ryd( 4S) 0.00002 3.78961 95 N 11 px Val( 2p) 1.51798 -0.23938 96 N 11 px Ryd( 3p) 0.00198 1.24623 97 N 11 py Val( 2p) 1.56993 -0.26560 98 N 11 py Ryd( 3p) 0.00134 1.18933 99 N 11 pz Val( 2p) 1.62704 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00034 2.69313 102 N 11 dxz Ryd( 3d) 0.00006 1.95482 103 N 11 dyz Ryd( 3d) 0.00005 1.97250 104 N 11 dx2y2 Ryd( 3d) 0.00019 2.58005 105 N 11 dz2 Ryd( 3d) 0.00040 2.36139 106 B 12 S Cor( 1S) 1.99917 -6.65182 107 B 12 S Val( 2S) 0.62938 0.07003 108 B 12 S Ryd( 3S) 0.00092 0.77012 109 B 12 S Ryd( 4S) 0.00018 3.14033 110 B 12 px Val( 2p) 0.47923 0.19162 111 B 12 px Ryd( 3p) 0.00486 0.44936 112 B 12 py Val( 2p) 0.75989 0.19962 113 B 12 py Ryd( 3p) 0.00325 0.62162 114 B 12 pz Val( 2p) 0.37019 0.01426 115 B 12 pz Ryd( 3p) 0.00048 0.44319 116 B 12 dxy Ryd( 3d) 0.00190 2.03041 117 B 12 dxz Ryd( 3d) 0.00117 1.57969 118 B 12 dyz Ryd( 3d) 0.00057 1.50801 119 B 12 dx2y2 Ryd( 3d) 0.00137 2.25649 120 B 12 dz2 Ryd( 3d) 0.00050 1.90433 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 B 7 0.74696 1.99917 2.23867 0.01520 4.25304 B 8 0.74697 1.99917 2.23865 0.01520 4.25303 N 9 -1.10239 1.99943 6.09818 0.00478 8.10239 N 10 -1.10238 1.99943 6.09818 0.00478 8.10238 N 11 -1.10239 1.99943 6.09818 0.00478 8.10239 B 12 0.74693 1.99917 2.23869 0.01520 4.25307 ======================================================================= * 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) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 9 [core]2S( 1.38)2p( 4.71) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) 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 11 ( 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 11 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 12 ( 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 12 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 10 ( 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 10 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 8 ( 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 8 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 -0.0252 -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 7 ( 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 7 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 -0.3752 0.0128 0.0000 0.0000 -0.0197 0.0000 0.0000 0.0130 -0.0098 7. (1.98438) BD ( 1) B 7 - N 9 ( 23.53%) 0.4851* B 7 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 ( 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 8. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 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 ( 76.47%) 0.8745* N 11 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 9. (1.82090) BD ( 2) B 7 - N 11 ( 11.79%) 0.3433* B 7 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 ( 88.21%) 0.9392* N 11 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 10. (1.98438) BD ( 1) B 8 - N 9 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7370 -0.0228 0.3723 0.0531 0.0000 0.0000 0.0344 0.0000 0.0000 -0.0294 0.0206 ( 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 11. (1.82090) BD ( 2) B 8 - N 9 ( 11.79%) 0.3433* B 8 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 ( 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 12. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 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 ( 76.47%) 0.8745* N 10 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 13. (1.98438) BD ( 1) N 10 - B 12 ( 76.47%) 0.8745* N 10 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 12 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 14. (1.82092) BD ( 2) N 10 - B 12 ( 88.21%) 0.9392* N 10 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 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 -0.0466 -0.0400 0.0000 0.0000 15. (1.98438) BD ( 1) N 11 - B 12 ( 76.47%) 0.8745* N 11 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 12 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 16. (1.99917) CR ( 1) B 7 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 17. (1.99917) CR ( 1) B 8 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 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. (1.99943) CR ( 1) N 10 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 20. (1.99943) CR ( 1) N 11 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 21. (1.99917) CR ( 1) B 12 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 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 -0.8513 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 0.8800 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. (0.00332) RY*( 1) B 7 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 47. (0.00272) RY*( 2) B 7 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 0.8770 0.0000 0.0000 -0.0073 0.0000 -0.0001 -0.0113 0.0000 48. (0.00202) RY*( 3) B 7 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 0.4661 0.8833 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 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 50. (0.00042) RY*( 5) B 7 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 51. (0.00021) RY*( 6) B 7 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 52. (0.00012) RY*( 7) B 7 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 53. (0.00000) RY*( 8) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.85%)d 1.71( 63.15%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0343 0.7613 0.0212 0.4688 0.0000 0.0000 0.3950 0.0000 0.0000 0.1988 -0.0479 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0429 -0.5226 -0.0697 0.8486 0.0000 0.0000 0.0061 0.0000 0.0000 -0.0119 0.0000 58. (0.00202) RY*( 3) B 8 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 59. (0.00072) RY*( 4) B 8 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 60. (0.00042) RY*( 5) B 8 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 0.4488 0.0000 0.0000 -0.8916 0.0000 61. (0.00021) RY*( 6) B 8 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 62. (0.00012) RY*( 7) B 8 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 63. (0.00000) RY*( 8) B 8 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.70%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.86%)d 1.71( 63.14%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 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. (0.00156) RY*( 1) N 10 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 77. (0.00095) RY*( 2) N 10 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 78. (0.00010) RY*( 3) N 10 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 -0.3171 0.0000 0.0000 0.2078 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.07%)d 0.72( 41.93%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.93%)d 1.39( 58.07%) 84. (0.00001) RY*( 9) N 10 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 85. (0.00001) RY*(10) N 10 s( 5.27%)p 0.01( 0.03%)d17.97( 94.70%) 86. (0.00156) RY*( 1) N 11 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 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 -0.0001 0.0000 -0.0005 -0.5223 0.0008 0.8472 0.0000 0.0000 0.0441 0.0000 0.0000 -0.0873 0.0000 88. (0.00010) RY*( 3) N 11 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 0.0027 0.0179 0.0000 0.0000 0.3385 0.0000 0.0000 0.1707 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 94. (0.00001) RY*( 9) N 11 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 95. (0.00001) RY*(10) N 11 s( 5.26%)p 0.01( 0.03%)d18.02( 94.71%) 96. (0.00332) RY*( 1) B 12 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 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 -0.0818 0.9962 -0.0024 0.0283 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0006 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 -0.0163 0.0000 0.9980 0.0379 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 0.0055 0.0008 -0.0049 -0.0297 0.1712 0.0000 0.0000 -0.0183 0.0000 0.0000 -0.3183 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 0.0001 0.0001 0.0576 0.0182 0.0016 0.0006 0.0000 0.0000 0.9965 0.0000 0.0000 -0.0571 0.0001 101. (0.00021) RY*( 6) B 12 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0002 0.0039 0.0077 -0.1353 0.0000 0.0001 0.0192 0.0000 -0.0001 0.3376 0.0136 102. (0.00012) RY*( 7) B 12 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 103. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 104. (0.00000) RY*( 9) B 12 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 105. (0.00001) RY*(10) B 12 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 106. (0.01234) BD*( 1) H 1 - N 11 ( 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 11 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 12 ( 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 12 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 10 ( 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 10 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 8 ( 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 8 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 -0.0252 -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 7 ( 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 7 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 0.3752 -0.0128 0.0000 0.0000 0.0197 0.0000 0.0000 -0.0130 0.0098 112. (0.01539) BD*( 1) B 7 - N 9 ( 76.47%) 0.8745* B 7 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 ( 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 113. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 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 ( 23.53%) -0.4851* N 11 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 114. (0.17642) BD*( 2) B 7 - N 11 ( 88.21%) 0.9392* B 7 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 ( 11.79%) -0.3433* N 11 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 115. (0.01539) BD*( 1) B 8 - N 9 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7370 -0.0228 0.3723 0.0531 0.0000 0.0000 0.0344 0.0000 0.0000 -0.0294 0.0206 ( 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 116. (0.17640) BD*( 2) B 8 - N 9 ( 88.21%) 0.9392* B 8 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 ( 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 117. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 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 ( 23.53%) -0.4851* N 10 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 118. (0.01539) BD*( 1) N 10 - B 12 ( 23.53%) 0.4851* N 10 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 12 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 119. (0.17641) BD*( 2) N 10 - B 12 ( 11.79%) 0.3433* N 10 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 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 0.0466 0.0400 0.0000 0.0000 120. (0.01539) BD*( 1) N 11 - B 12 ( 23.53%) 0.4851* N 11 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 12 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 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) B 7 - N 9 90.0 210.2 90.0 212.5 2.3 90.0 26.1 4.1 8. BD ( 1) B 7 - N 11 90.0 93.1 90.0 90.7 2.3 90.0 277.2 4.1 9. BD ( 2) B 7 - N 11 90.0 93.1 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 9 90.0 333.1 90.0 330.8 2.3 90.0 157.2 4.1 11. BD ( 2) B 8 - N 9 90.0 333.1 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 10 90.0 90.2 90.0 92.5 2.3 90.0 266.1 4.1 13. BD ( 1) N 10 - B 12 90.0 33.1 90.0 37.1 4.1 90.0 210.7 2.3 14. BD ( 2) N 10 - B 12 90.0 33.1 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) N 11 - B 12 90.0 150.2 90.0 146.1 4.1 90.0 332.5 2.3 114. BD*( 2) B 7 - N 11 90.0 93.1 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 9 90.0 333.1 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) N 10 - B 12 90.0 33.1 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 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 1. BD ( 1) H 1 - N 11 / 96. RY*( 1) B 12 0.90 1.53 0.033 1. BD ( 1) H 1 - N 11 /112. BD*( 1) B 7 - N 9 1.83 1.12 0.040 1. BD ( 1) H 1 - N 11 /113. BD*( 1) B 7 - N 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 11 /118. BD*( 1) N 10 - B 12 1.83 1.12 0.040 1. BD ( 1) H 1 - N 11 /120. BD*( 1) N 11 - B 12 1.12 1.12 0.032 2. BD ( 1) H 2 - B 12 / 76. RY*( 1) N 10 0.70 1.88 0.032 2. BD ( 1) H 2 - B 12 / 86. RY*( 1) N 11 0.70 1.88 0.032 2. BD ( 1) H 2 - B 12 /113. BD*( 1) B 7 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - B 12 /117. BD*( 1) B 8 - N 10 3.38 0.91 0.050 3. BD ( 1) H 3 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 3. BD ( 1) H 3 - N 10 / 96. RY*( 1) B 12 0.90 1.53 0.033 3. BD ( 1) H 3 - N 10 /115. BD*( 1) B 8 - N 9 1.83 1.12 0.040 3. BD ( 1) H 3 - N 10 /117. BD*( 1) B 8 - N 10 1.12 1.12 0.032 3. BD ( 1) H 3 - N 10 /118. BD*( 1) N 10 - B 12 1.12 1.12 0.032 3. BD ( 1) H 3 - N 10 /120. BD*( 1) N 11 - B 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 8 / 66. RY*( 1) N 9 0.70 1.88 0.032 4. BD ( 1) H 4 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 4. BD ( 1) H 4 - B 8 /112. BD*( 1) B 7 - N 9 3.38 0.91 0.050 4. BD ( 1) H 4 - B 8 /118. BD*( 1) N 10 - B 12 3.38 0.91 0.050 5. BD ( 1) H 5 - N 9 / 46. RY*( 1) B 7 0.90 1.53 0.033 5. BD ( 1) H 5 - N 9 / 56. RY*( 1) B 8 0.90 1.53 0.033 5. BD ( 1) H 5 - N 9 /112. BD*( 1) B 7 - N 9 1.12 1.12 0.032 5. BD ( 1) H 5 - N 9 /113. BD*( 1) B 7 - N 11 1.83 1.12 0.040 5. BD ( 1) H 5 - N 9 /115. BD*( 1) B 8 - N 9 1.12 1.12 0.032 5. BD ( 1) H 5 - N 9 /117. BD*( 1) B 8 - N 10 1.83 1.12 0.040 6. BD ( 1) H 6 - B 7 / 66. RY*( 1) N 9 0.70 1.88 0.032 6. BD ( 1) H 6 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 6. BD ( 1) H 6 - B 7 /115. BD*( 1) B 8 - N 9 3.38 0.91 0.050 6. BD ( 1) H 6 - B 7 /120. BD*( 1) N 11 - B 12 3.38 0.91 0.050 7. BD ( 1) B 7 - N 9 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 9 /106. BD*( 1) H 1 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 9 /109. BD*( 1) H 4 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 9 /110. BD*( 1) H 5 - N 9 1.65 1.18 0.039 7. BD ( 1) B 7 - N 9 /115. BD*( 1) B 8 - N 9 5.00 1.19 0.069 7. BD ( 1) B 7 - N 9 /117. BD*( 1) B 8 - N 10 0.63 1.19 0.025 8. BD ( 1) B 7 - N 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 8. BD ( 1) B 7 - N 11 /106. BD*( 1) H 1 - N 11 1.65 1.18 0.039 8. BD ( 1) B 7 - N 11 /107. BD*( 1) H 2 - B 12 1.52 1.20 0.038 8. BD ( 1) B 7 - N 11 /110. BD*( 1) H 5 - N 9 1.89 1.18 0.042 8. BD ( 1) B 7 - N 11 /118. BD*( 1) N 10 - B 12 0.63 1.19 0.025 8. BD ( 1) B 7 - N 11 /120. BD*( 1) N 11 - B 12 5.00 1.19 0.069 9. BD ( 2) B 7 - N 11 / 23. RY*( 2) H 1 0.74 2.54 0.040 9. BD ( 2) B 7 - N 11 / 98. RY*( 3) B 12 0.95 1.85 0.039 9. BD ( 2) B 7 - N 11 /102. RY*( 7) B 12 1.18 1.08 0.033 9. BD ( 2) B 7 - N 11 /114. BD*( 2) B 7 - N 11 0.72 0.33 0.014 9. BD ( 2) B 7 - N 11 /119. BD*( 2) N 10 - B 12 37.57 0.33 0.100 10. BD ( 1) B 8 - N 9 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 9 /108. BD*( 1) H 3 - N 10 1.89 1.18 0.042 10. BD ( 1) B 8 - N 9 /110. BD*( 1) H 5 - N 9 1.65 1.18 0.039 10. BD ( 1) B 8 - N 9 /111. BD*( 1) H 6 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 9 /112. BD*( 1) B 7 - N 9 5.00 1.19 0.069 10. BD ( 1) B 8 - N 9 /113. BD*( 1) B 7 - N 11 0.63 1.19 0.025 11. BD ( 2) B 8 - N 9 / 39. RY*( 2) H 5 0.74 2.54 0.040 11. BD ( 2) B 8 - N 9 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 9 / 52. RY*( 7) B 7 1.18 1.08 0.033 11. BD ( 2) B 8 - N 9 /114. BD*( 2) B 7 - N 11 37.57 0.33 0.100 11. BD ( 2) B 8 - N 9 /116. BD*( 2) B 8 - N 9 0.72 0.33 0.014 12. BD ( 1) B 8 - N 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 12. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - B 12 1.52 1.20 0.038 12. BD ( 1) B 8 - N 10 /108. BD*( 1) H 3 - N 10 1.65 1.18 0.039 12. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - N 9 1.89 1.18 0.042 12. BD ( 1) B 8 - N 10 /118. BD*( 1) N 10 - B 12 5.00 1.19 0.069 12. BD ( 1) B 8 - N 10 /120. BD*( 1) N 11 - B 12 0.63 1.19 0.025 13. BD ( 1) N 10 - B 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 13. BD ( 1) N 10 - B 12 /106. BD*( 1) H 1 - N 11 1.89 1.18 0.042 13. BD ( 1) N 10 - B 12 /108. BD*( 1) H 3 - N 10 1.65 1.18 0.039 13. BD ( 1) N 10 - B 12 /109. BD*( 1) H 4 - B 8 1.52 1.20 0.038 13. BD ( 1) N 10 - B 12 /115. BD*( 1) B 8 - N 9 0.63 1.19 0.025 13. BD ( 1) N 10 - B 12 /117. BD*( 1) B 8 - N 10 5.00 1.19 0.069 14. BD ( 2) N 10 - B 12 / 31. RY*( 2) H 3 0.74 2.54 0.040 14. BD ( 2) N 10 - B 12 / 58. RY*( 3) B 8 0.95 1.85 0.039 14. BD ( 2) N 10 - B 12 / 62. RY*( 7) B 8 1.17 1.08 0.033 14. BD ( 2) N 10 - B 12 /116. BD*( 2) B 8 - N 9 37.56 0.33 0.100 14. BD ( 2) N 10 - B 12 /119. BD*( 2) N 10 - B 12 0.72 0.33 0.014 15. BD ( 1) N 11 - B 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 15. BD ( 1) N 11 - B 12 /106. BD*( 1) H 1 - N 11 1.64 1.18 0.039 15. BD ( 1) N 11 - B 12 /108. BD*( 1) H 3 - N 10 1.89 1.18 0.042 15. BD ( 1) N 11 - B 12 /111. BD*( 1) H 6 - B 7 1.52 1.20 0.038 15. BD ( 1) N 11 - B 12 /112. BD*( 1) B 7 - N 9 0.63 1.19 0.025 15. BD ( 1) N 11 - B 12 /113. BD*( 1) B 7 - N 11 5.00 1.19 0.069 16. CR ( 1) B 7 /106. BD*( 1) H 1 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /110. BD*( 1) H 5 - N 9 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 9 2.03 7.16 0.108 16. CR ( 1) B 7 /120. BD*( 1) N 11 - B 12 2.03 7.16 0.108 17. CR ( 1) B 8 /108. BD*( 1) H 3 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /110. BD*( 1) H 5 - N 9 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 9 2.03 7.16 0.108 17. CR ( 1) B 8 /118. BD*( 1) N 10 - B 12 2.03 7.16 0.108 18. CR ( 1) N 9 / 47. RY*( 2) B 7 1.82 14.56 0.145 18. CR ( 1) N 9 / 57. RY*( 2) B 8 1.82 14.56 0.145 18. CR ( 1) N 9 /112. BD*( 1) B 7 - N 9 0.75 14.64 0.094 18. CR ( 1) N 9 /115. BD*( 1) B 8 - N 9 0.75 14.64 0.094 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 / 97. RY*( 2) B 12 1.82 14.56 0.145 19. CR ( 1) N 10 /117. BD*( 1) B 8 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /118. BD*( 1) N 10 - B 12 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 97. RY*( 2) B 12 1.82 14.56 0.145 20. CR ( 1) N 11 /113. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /120. BD*( 1) N 11 - B 12 0.75 14.64 0.094 21. CR ( 1) B 12 /106. BD*( 1) H 1 - N 11 0.94 7.14 0.074 21. CR ( 1) B 12 /108. BD*( 1) H 3 - N 10 0.94 7.14 0.074 21. CR ( 1) B 12 /113. BD*( 1) B 7 - N 11 2.03 7.16 0.108 21. CR ( 1) B 12 /117. BD*( 1) B 8 - N 10 2.03 7.16 0.108 114. BD*( 2) B 7 - N 11 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 11 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 9 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 9 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) N 10 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 119. BD*( 2) N 10 - 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 11 1.98495 -0.61484 118(v),112(v),113(g),120(g) 46(v),96(v) 2. BD ( 1) H 2 - B 12 1.98670 -0.40393 117(v),113(v),76(v),86(v) 3. BD ( 1) H 3 - N 10 1.98495 -0.61484 120(v),115(v),118(g),117(g) 96(v),56(v) 4. BD ( 1) H 4 - B 8 1.98670 -0.40396 118(v),112(v),66(v),76(v) 5. BD ( 1) H 5 - N 9 1.98495 -0.61482 113(v),117(v),112(g),115(g) 46(v),56(v) 6. BD ( 1) H 6 - B 7 1.98670 -0.40394 115(v),120(v),66(v),86(v) 7. BD ( 1) B 7 - N 9 1.98438 -0.68871 115(g),106(v),110(g),109(v) 57(v),117(v) 8. BD ( 1) B 7 - N 11 1.98438 -0.68872 120(g),110(v),106(g),107(v) 97(v),118(v) 9. BD ( 2) B 7 - N 11 1.82090 -0.27139 119(v),102(v),98(v),23(v) 114(g) 10. BD ( 1) B 8 - N 9 1.98438 -0.68870 112(g),108(v),110(g),111(v) 47(v),113(v) 11. BD ( 2) B 8 - N 9 1.82090 -0.27139 114(v),52(v),48(v),39(v) 116(g) 12. BD ( 1) B 8 - N 10 1.98438 -0.68869 118(g),110(v),108(g),107(v) 97(v),120(v) 13. BD ( 1) N 10 - B 12 1.98438 -0.68872 117(g),106(v),108(g),109(v) 57(v),115(v) 14. BD ( 2) N 10 - B 12 1.82092 -0.27140 116(v),62(v),58(v),31(v) 119(g) 15. BD ( 1) N 11 - B 12 1.98438 -0.68868 113(g),108(v),106(g),111(v) 47(v),112(v) 16. CR ( 1) B 7 1.99917 -6.65244 115(v),120(v),106(v),110(v) 17. CR ( 1) B 8 1.99917 -6.65246 112(v),118(v),108(v),110(v) 18. CR ( 1) N 9 1.99943 -14.13096 47(v),57(v),112(g),115(g) 19. CR ( 1) N 10 1.99943 -14.13096 57(v),97(v),118(g),117(g) 20. CR ( 1) N 11 1.99943 -14.13096 47(v),97(v),113(g),120(g) 21. CR ( 1) B 12 1.99917 -6.65245 117(v),113(v),106(v),108(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 2.80804 36. RY*( 3) H 4 0.00001 2.55445 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 2.83588 44. RY*( 3) H 6 0.00001 2.52663 45. RY*( 4) H 6 0.00001 2.22602 46. RY*( 1) B 7 0.00332 0.91850 47. RY*( 2) B 7 0.00272 0.42621 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92302 50. RY*( 5) B 7 0.00042 2.00902 51. RY*( 6) B 7 0.00021 2.78003 52. RY*( 7) B 7 0.00012 0.81028 53. RY*( 8) B 7 0.00000 2.16668 54. RY*( 9) B 7 0.00000 1.14441 55. RY*( 10) B 7 0.00001 1.89138 56. RY*( 1) B 8 0.00332 0.91856 57. RY*( 2) B 8 0.00272 0.42620 58. RY*( 3) B 8 0.00202 1.57572 59. RY*( 4) B 8 0.00072 0.92290 60. RY*( 5) B 8 0.00042 2.00898 61. RY*( 6) B 8 0.00021 2.78008 62. RY*( 7) B 8 0.00012 0.81036 63. RY*( 8) B 8 0.00000 2.16670 64. RY*( 9) B 8 0.00000 1.14429 65. RY*( 10) B 8 0.00001 1.89135 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) N 10 0.00156 1.47224 77. RY*( 2) N 10 0.00095 1.19038 78. RY*( 3) N 10 0.00010 2.12748 79. RY*( 4) N 10 0.00009 1.25305 80. RY*( 5) N 10 0.00004 1.98327 81. RY*( 6) N 10 0.00003 2.50501 82. RY*( 7) N 10 0.00002 3.44040 83. RY*( 8) N 10 0.00000 1.51095 84. RY*( 9) N 10 0.00001 2.49136 85. RY*( 10) N 10 0.00001 2.22201 86. RY*( 1) N 11 0.00156 1.47227 87. RY*( 2) N 11 0.00095 1.19036 88. RY*( 3) N 11 0.00010 2.12711 89. RY*( 4) N 11 0.00009 1.25321 90. RY*( 5) N 11 0.00004 1.98325 91. RY*( 6) N 11 0.00003 2.50502 92. RY*( 7) N 11 0.00002 3.44153 93. RY*( 8) N 11 0.00000 1.51080 94. RY*( 9) N 11 0.00001 2.49028 95. RY*( 10) N 11 0.00001 2.22229 96. RY*( 1) B 12 0.00332 0.91843 97. RY*( 2) B 12 0.00272 0.42621 98. RY*( 3) B 12 0.00202 1.57574 99. RY*( 4) B 12 0.00072 0.92279 100. RY*( 5) B 12 0.00042 2.00898 101. RY*( 6) B 12 0.00021 2.78022 102. RY*( 7) B 12 0.00012 0.81042 103. RY*( 8) B 12 0.00000 1.14415 104. RY*( 9) B 12 0.00000 2.16910 105. RY*( 10) B 12 0.00001 1.88895 106. BD*( 1) H 1 - N 11 0.01234 0.49147 107. BD*( 1) H 2 - B 12 0.00614 0.50983 108. BD*( 1) H 3 - N 10 0.01234 0.49148 109. BD*( 1) H 4 - B 8 0.00614 0.50981 110. BD*( 1) H 5 - N 9 0.01234 0.49148 111. BD*( 1) H 6 - B 7 0.00614 0.50981 112. BD*( 1) B 7 - N 9 0.01539 0.50523 113. BD*( 1) B 7 - N 11 0.01539 0.50526 114. BD*( 2) B 7 - N 11 0.17642 0.06323 119(v),116(v),52(g),48(g) 115. BD*( 1) B 8 - N 9 0.01539 0.50520 116. BD*( 2) B 8 - N 9 0.17640 0.06321 119(v),114(v),62(g),58(g) 117. BD*( 1) B 8 - N 10 0.01539 0.50519 118. BD*( 1) N 10 - B 12 0.01539 0.50524 119. BD*( 2) N 10 - B 12 0.17641 0.06322 116(v),114(v),102(g),98(g) 120. BD*( 1) N 11 - B 12 0.01539 0.50517 ------------------------------- 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-LAP77|SP|RB3LYP|6-31G(d,p)|B3H6N3|MC1210|24-Jan-2013|0|| # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Title Card Requir ed||0,1|H,0,2.05968474,1.26901361,-0.00000633|H,0,-0.07566888,2.644652 95,-0.00001059|H,0,-2.12881324,1.14923547,0.00001313|H,0,-2.25265658,- 1.38790354,0.00001739|H,0,0.06928648,-2.41810288,-0.00002187|H,0,2.328 2296,-1.25691899,0.00003763|B,0,1.27682889,-0.6892011,0.00001338|B,0,- 1.23535071,-0.76114727,0.00000031|N,0,0.0403319,-1.40882172,-0.0000141 7|N,0,-1.24035191,0.66952677,0.00001016|N,0,1.20004916,0.73936337,-0.0 0000011|B,0,-0.04153142,1.45025725,-0.00001378||Version=EM64W-G09RevC. 01|State=1-A|HF=-242.6845979|RMSD=3.010e-009|Dipole=-0.0000728,-0.0000 932,-0.0000141|Quadrupole=0.8875444,0.8860039,-1.7735483,0.0001343,-0. 0000227,0.000021|PG=C01 [X(B3H6N3)]||@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 19:41:43 2013.