Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3340. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\Borazine_NBO2_631G_SYMM.ch k Default route: MaxDisk=10GB --------------------------------------------------- # 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=1,40=1/1,7; 99/5=1,9=1/99; --- NBO --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.29141 1.32295 0. H 2.0951 -1.20961 0. H 0. -2.6459 0. H -2.0951 -1.20961 0. H -2.29141 1.32295 0. H 0. 2.41922 0. B -1.25656 0.72548 0. B 1.25656 0.72548 0. B 0. -1.45095 0. N 0. 1.40947 0. N -1.22064 -0.70474 0. N 1.22064 -0.70474 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.291413 1.322948 0.000000 2 1 0 2.095105 -1.209609 0.000000 3 1 0 0.000000 -2.645896 0.000000 4 1 0 -2.095105 -1.209609 0.000000 5 1 0 -2.291413 1.322948 0.000000 6 1 0 0.000000 2.419219 0.000000 7 5 0 -1.256564 0.725477 0.000000 8 5 0 1.256564 0.725477 0.000000 9 5 0 0.000000 -1.450955 0.000000 10 7 0 0.000000 1.409473 0.000000 11 7 0 -1.220640 -0.704737 0.000000 12 7 0 1.220640 -0.704737 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540154 0.000000 3 H 4.582827 2.540154 0.000000 4 H 5.065115 4.190209 2.540154 0.000000 5 H 4.582827 5.065115 4.582827 2.540154 0.000000 6 H 2.540154 4.190209 5.065115 4.190209 2.540154 7 B 3.597932 3.870173 3.597932 2.108960 1.194941 8 B 1.194941 2.108960 3.597932 3.870173 3.597932 9 B 3.597932 2.108960 1.194941 2.108960 3.597932 10 N 2.293046 3.353961 4.055369 3.353961 2.293046 11 N 4.055369 3.353961 2.293046 1.009745 2.293046 12 N 2.293046 1.009745 2.293046 3.353961 4.055369 6 7 8 9 10 6 H 0.000000 7 B 2.108960 0.000000 8 B 2.108960 2.513127 0.000000 9 B 3.870173 2.513127 2.513127 0.000000 10 N 1.009745 1.430665 1.430665 2.860428 0.000000 11 N 3.353961 1.430665 2.860428 1.430665 2.441279 12 N 3.353961 2.860428 1.430665 1.430665 2.441279 11 12 11 N 0.000000 12 N 2.441279 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.291413 1.322948 0.000000 2 1 0 2.095105 -1.209609 0.000000 3 1 0 0.000000 -2.645896 0.000000 4 1 0 -2.095105 -1.209609 0.000000 5 1 0 -2.291413 1.322948 0.000000 6 1 0 0.000000 2.419219 0.000000 7 5 0 -1.256564 0.725477 0.000000 8 5 0 1.256564 0.725477 0.000000 9 5 0 0.000000 -1.450955 0.000000 10 7 0 0.000000 1.409473 0.000000 11 7 0 -1.220640 -0.704737 0.000000 12 7 0 1.220640 -0.704737 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684614 5.2684614 2.6342307 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7437177250 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684581833 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38648 -0.36130 -0.31994 -0.31994 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12498 0.16904 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28709 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45498 0.45498 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55303 0.55303 0.63678 0.67011 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87427 0.88028 0.88499 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49853 1.66269 1.74472 1.74472 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84796 1.84796 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98908 2.14872 2.14872 Alpha virt. eigenvalues -- 2.29922 2.32515 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35657 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47245 2.49617 2.49617 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71120 2.71120 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11326 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44218 3.44218 3.56573 3.62913 3.62913 Alpha virt. eigenvalues -- 4.02030 4.16619 4.16619 4.31305 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00030 2 2S 0.00000 0.00000 0.00006 0.00411 0.00018 3 3PX -0.00001 0.00001 0.00002 0.00001 0.00011 4 3PY -0.00001 0.00000 0.00001 0.00001 -0.00003 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00015 -0.00009 0.00014 -0.00023 0.00001 7 2S 0.00027 0.00016 -0.00033 0.00026 0.00023 8 3PX -0.00007 -0.00004 0.00003 -0.00021 -0.00034 9 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00036 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 -0.00001 0.00001 -0.00061 -0.00059 12 2S 0.00000 0.00000 0.00006 0.00411 -0.00036 13 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00017 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00015 -0.00009 0.00014 -0.00023 0.00001 17 2S -0.00027 0.00016 -0.00033 0.00026 0.00023 18 3PX -0.00007 0.00004 -0.00003 0.00021 0.00034 19 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00036 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00030 22 2S 0.00000 0.00000 0.00006 0.00411 0.00018 23 3PX -0.00001 -0.00001 -0.00002 -0.00001 -0.00011 24 3PY 0.00001 0.00000 0.00001 0.00001 -0.00003 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00017 0.00014 -0.00023 -0.00003 27 2S 0.00000 -0.00031 -0.00033 0.00026 -0.00046 28 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00009 0.00004 -0.00024 0.00024 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.57325 -0.40529 32 2S 0.00010 0.00006 0.00022 0.03277 -0.02308 33 2PX 0.00001 0.00028 0.00025 0.00139 -0.00054 34 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00042 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00487 37 3PX -0.00002 -0.00022 -0.00007 0.00490 0.00169 38 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00004 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 0.00019 0.00011 -0.00456 0.00350 41 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00386 42 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00419 43 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00040 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 0.57325 -0.40529 47 2S -0.00010 0.00006 0.00022 0.03277 -0.02308 48 2PX 0.00001 -0.00028 -0.00025 -0.00139 0.00054 49 2PY 0.00028 0.00032 -0.00015 -0.00080 0.00042 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00041 -0.00024 -0.00054 -0.00460 0.00487 52 3PX -0.00002 0.00022 0.00007 -0.00490 -0.00169 53 3PY -0.00022 -0.00023 0.00004 -0.00283 -0.00004 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00002 0.00019 0.00011 -0.00456 0.00350 56 4YY -0.00021 -0.00008 0.00021 -0.00478 0.00386 57 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 0.00419 58 4XY 0.00000 -0.00013 -0.00009 0.00022 0.00040 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 B 1S 0.00000 0.00000 0.00001 0.57325 0.81057 62 2S 0.00000 -0.00012 0.00022 0.03277 0.04615 63 2PX -0.00048 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00017 0.00029 0.00160 0.00136 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00048 -0.00054 -0.00460 -0.00975 67 3PX 0.00036 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00015 -0.00008 0.00566 -0.00295 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00018 0.00025 -0.00489 -0.00694 71 4YY 0.00000 -0.00004 0.00007 -0.00446 -0.00778 72 4ZZ 0.00000 0.00005 -0.00006 -0.00588 -0.00838 73 4XY -0.00023 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.81044 0.57308 -0.00007 0.00028 77 2S 0.00000 0.02840 0.02017 0.00097 0.00015 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00038 0.00025 -0.00038 0.00013 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00368 0.00246 -0.00857 -0.00118 82 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 -0.00011 0.00010 0.00492 -0.00079 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00023 86 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00048 87 4ZZ 0.00000 -0.00693 -0.00486 0.00066 -0.00005 88 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 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 0.70187 -0.40522 0.57308 -0.00007 -0.00014 92 2S 0.02460 -0.01420 0.02017 0.00097 -0.00007 93 2PX -0.00028 0.00016 -0.00021 0.00033 0.00017 94 2PY -0.00016 0.00009 -0.00012 0.00019 -0.00017 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00318 -0.00184 0.00246 -0.00857 0.00059 97 3PX 0.00009 -0.00004 -0.00009 -0.00426 -0.00171 98 3PY 0.00004 -0.00005 -0.00005 -0.00246 0.00218 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00594 0.00345 -0.00493 0.00015 0.00002 101 4YY -0.00607 0.00347 -0.00499 0.00033 -0.00037 102 4ZZ -0.00600 0.00346 -0.00486 0.00066 0.00002 103 4XY 0.00010 -0.00007 0.00005 -0.00018 -0.00021 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 N 1S -0.70187 -0.40522 0.57308 -0.00007 -0.00014 107 2S -0.02460 -0.01420 0.02017 0.00097 -0.00007 108 2PX -0.00028 -0.00016 0.00021 -0.00033 -0.00017 109 2PY 0.00016 0.00009 -0.00012 0.00019 -0.00017 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00318 -0.00184 0.00246 -0.00857 0.00059 112 3PX 0.00009 0.00004 0.00009 0.00426 0.00171 113 3PY -0.00004 -0.00005 -0.00005 -0.00246 0.00218 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00594 0.00345 -0.00493 0.00015 0.00002 116 4YY 0.00607 0.00347 -0.00499 0.00033 -0.00037 117 4ZZ 0.00600 0.00346 -0.00486 0.00066 0.00002 118 4XY 0.00010 0.00007 -0.00005 0.00018 0.00021 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 (E')--O (A1')--O (E')--O (E')--O (A1')--O Eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 1 1 H 1S 0.00051 0.01312 -0.01184 0.00683 0.01442 2 2S 0.00031 -0.00099 0.00175 -0.00101 0.00445 3 3PX 0.00010 -0.00156 0.00117 -0.00165 -0.00190 4 3PY 0.00011 -0.00090 0.00165 0.00074 -0.00110 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00002 0.07131 -0.11689 -0.06748 0.15888 7 2S -0.00040 0.00671 -0.02434 -0.01405 0.08547 8 3PX 0.00004 -0.00817 0.01290 0.00747 -0.00723 9 3PY -0.00034 0.00472 -0.00747 -0.00428 0.00417 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.01312 0.00000 -0.01367 0.01442 12 2S 0.00000 -0.00099 0.00000 0.00202 0.00445 13 3PX -0.00009 0.00000 -0.00170 0.00000 0.00000 14 3PY 0.00000 0.00180 0.00000 -0.00212 0.00219 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00002 0.07131 0.11689 -0.06748 0.15888 17 2S 0.00040 0.00671 0.02434 -0.01405 0.08547 18 3PX 0.00004 0.00817 0.01290 -0.00747 0.00723 19 3PY 0.00034 0.00472 0.00747 -0.00428 0.00417 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00051 0.01312 0.01184 0.00683 0.01442 22 2S -0.00031 -0.00099 -0.00175 -0.00101 0.00445 23 3PX 0.00010 0.00156 0.00117 0.00165 0.00190 24 3PY -0.00011 -0.00090 -0.00165 0.00074 -0.00110 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 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120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00049 117 4ZZ 0.00010 0.00060 118 4XY 0.00000 0.00000 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55190 3 3PX 0.00395 4 3PY 0.00160 5 3PZ 0.00052 6 2 H 1S 0.52086 7 2S 0.20148 8 3PX 0.01221 9 3PY 0.00807 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55190 13 3PX 0.00042 14 3PY 0.00513 15 3PZ 0.00052 16 4 H 1S 0.52086 17 2S 0.20148 18 3PX 0.01221 19 3PY 0.00807 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55190 23 3PX 0.00395 24 3PY 0.00160 25 3PZ 0.00052 26 6 H 1S 0.52086 27 2S 0.20148 28 3PX 0.00600 29 3PY 0.01428 30 3PZ 0.00700 31 7 B 1S 1.99177 32 2S 0.54678 33 2PX 0.63447 34 2PY 0.61131 35 2PZ 0.25164 36 3S 0.24549 37 3PX 0.09912 38 3PY 0.05926 39 3PZ 0.16726 40 4XX 0.02597 41 4YY 0.02927 42 4ZZ -0.02133 43 4XY 0.02978 44 4XZ 0.00820 45 4YZ 0.01361 46 8 B 1S 1.99177 47 2S 0.54678 48 2PX 0.63447 49 2PY 0.61131 50 2PZ 0.25164 51 3S 0.24549 52 3PX 0.09912 53 3PY 0.05926 54 3PZ 0.16726 55 4XX 0.02597 56 4YY 0.02927 57 4ZZ -0.02133 58 4XY 0.02978 59 4XZ 0.00820 60 4YZ 0.01361 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.59973 64 2PY 0.64605 65 2PZ 0.25164 66 3S 0.24549 67 3PX 0.03932 68 3PY 0.11906 69 3PZ 0.16726 70 4XX 0.02927 71 4YY 0.02267 72 4ZZ -0.02133 73 4XY 0.03307 74 4XZ 0.01631 75 4YZ 0.00549 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.88744 79 2PY 0.80676 80 2PZ 0.86380 81 3S 0.79864 82 3PX 0.33530 83 3PY 0.35005 84 3PZ 0.68628 85 4XX -0.00295 86 4YY -0.00372 87 4ZZ -0.01870 88 4XY 0.00303 89 4XZ 0.00113 90 4YZ 0.00056 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.82693 94 2PY 0.86727 95 2PZ 0.86380 96 3S 0.79864 97 3PX 0.34637 98 3PY 0.33899 99 3PZ 0.68628 100 4XX -0.00543 101 4YY -0.00505 102 4ZZ -0.01870 103 4XY 0.00683 104 4XZ 0.00070 105 4YZ 0.00099 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.82693 109 2PY 0.86727 110 2PZ 0.86380 111 3S 0.79864 112 3PX 0.34637 113 3PY 0.33899 114 3PZ 0.68628 115 4XX -0.00543 116 4YY -0.00505 117 4ZZ -0.01870 118 4XY 0.00683 119 4XZ 0.00070 120 4YZ 0.00099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779578 -0.003444 -0.000098 0.000008 -0.000098 -0.003444 2 H -0.003444 0.455293 -0.003444 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003444 0.779578 -0.003444 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003444 0.455293 -0.003444 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003444 0.779578 -0.003444 6 H -0.003444 -0.000107 0.000008 -0.000107 -0.003444 0.455293 7 B 0.002907 0.000832 0.002907 -0.030040 0.383119 -0.030040 8 B 0.383119 -0.030040 0.002907 0.000832 0.002907 -0.030040 9 B 0.002907 -0.030040 0.383119 -0.030040 0.002907 0.000832 10 N -0.037326 0.002242 -0.000062 0.002242 -0.037326 0.356182 11 N -0.000062 0.002242 -0.037326 0.356182 -0.037326 0.002242 12 N -0.037326 0.356182 -0.037326 0.002242 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.383119 0.002907 -0.037326 -0.000062 -0.037326 2 H 0.000832 -0.030040 -0.030040 0.002242 0.002242 0.356182 3 H 0.002907 0.002907 0.383119 -0.000062 -0.037326 -0.037326 4 H -0.030040 0.000832 -0.030040 0.002242 0.356182 0.002242 5 H 0.383119 0.002907 0.002907 -0.037326 -0.037326 -0.000062 6 H -0.030040 -0.030040 0.000832 0.356182 0.002242 0.002242 7 B 3.477655 -0.009039 -0.009039 0.460182 0.460182 -0.017042 8 B -0.009039 3.477655 -0.009039 0.460182 -0.017042 0.460182 9 B -0.009039 -0.009039 3.477655 -0.017042 0.460182 0.460182 10 N 0.460182 0.460182 -0.017042 6.335077 -0.026637 -0.026637 11 N 0.460182 -0.017042 0.460182 -0.026637 6.335077 -0.026637 12 N -0.017042 0.460182 0.460182 -0.026637 -0.026637 6.335077 Mulliken charges: 1 1 H -0.086720 2 H 0.250384 3 H -0.086720 4 H 0.250384 5 H -0.086720 6 H 0.250384 7 B 0.307414 8 B 0.307414 9 B 0.307414 10 N -0.471078 11 N -0.471078 12 N -0.471078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220694 8 B 0.220694 9 B 0.220694 10 N -0.220694 11 N -0.220694 12 N -0.220694 Electronic spatial extent (au): = 476.2598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2435 YY= -33.2435 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1926 YY= 1.1926 ZZ= -2.3852 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3917 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3917 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8710 YYYY= -303.8710 ZZZZ= -36.6047 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7551 YYZZ= -61.7551 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977437177250D+02 E-N=-9.594898696571D+02 KE= 2.403797010259D+02 Symmetry A1 KE= 1.512549945639D+02 Symmetry A2 KE= 2.950889418209D+00 Symmetry B1 KE= 8.093664416961D+01 Symmetry B2 KE= 5.237172874243D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315462 21.954831 2 (E')--O -14.315462 21.954831 3 (A1')--O -14.315459 21.954763 4 (A1')--O -6.746797 10.796649 5 (E')--O -6.746789 10.794925 6 (E')--O -6.746789 10.794925 7 (A1')--O -0.888514 1.824994 8 (E')--O -0.835121 1.979207 9 (E')--O -0.835121 1.979207 10 (A1')--O -0.551315 1.276478 11 (E')--O -0.524545 1.473073 12 (E')--O -0.524545 1.473073 13 (E')--O -0.433998 1.481272 14 (E')--O -0.433998 1.481272 15 (A2')--O -0.431975 1.596576 16 (A1')--O -0.386485 0.902868 17 (A2")--O -0.361295 1.143142 18 (E')--O -0.319945 1.188437 19 (E')--O -0.319945 1.188437 20 (E")--O -0.275904 1.475445 21 (E")--O -0.275904 1.475445 22 (E")--V 0.024221 1.052965 23 (E")--V 0.024221 1.052965 24 (A1')--V 0.089528 1.039917 25 (E')--V 0.118241 1.085611 26 (E')--V 0.118241 1.085611 27 (A2")--V 0.124978 1.392540 28 (A1')--V 0.169044 1.092038 29 (E')--V 0.196428 1.111763 30 (E')--V 0.196428 1.111763 31 (A2')--V 0.242519 0.752728 32 (E')--V 0.271823 1.069765 33 (E')--V 0.271823 1.069765 34 (A1')--V 0.287088 1.027261 35 (E')--V 0.345625 1.607863 36 (E')--V 0.345625 1.607863 37 (A2")--V 0.421097 1.588644 38 (E')--V 0.454976 1.253655 39 (E')--V 0.454976 1.253655 40 (E")--V 0.479128 1.517012 41 (E")--V 0.479128 1.517012 42 (A1')--V 0.500849 1.391421 43 (E')--V 0.553034 2.133069 44 (E')--V 0.553034 2.133069 45 (A1')--V 0.636783 3.007528 46 (A2')--V 0.670109 2.913817 47 (E')--V 0.763923 2.073239 48 (E')--V 0.763923 2.073239 49 (E")--V 0.790192 2.857754 50 (E")--V 0.790192 2.857754 51 (E')--V 0.838020 2.552455 52 (E')--V 0.838020 2.552455 53 (A1')--V 0.874274 1.928211 54 (A2")--V 0.880282 2.876416 55 (A1')--V 0.884992 2.845336 56 (E')--V 0.889111 2.602060 57 (E')--V 0.889111 2.602060 58 (A2')--V 1.020902 2.261555 59 (E')--V 1.072201 2.407044 60 (E')--V 1.072201 2.407044 61 (A1")--V 1.093474 2.039157 62 (A1')--V 1.110839 2.632471 63 (A2")--V 1.129030 2.032556 64 (E")--V 1.209580 2.101118 65 (E")--V 1.209580 2.101118 66 (E')--V 1.247120 2.313098 67 (E')--V 1.247120 2.313098 68 (E")--V 1.308550 2.291387 69 (E")--V 1.308550 2.291387 70 (A1')--V 1.310368 2.176766 71 (E')--V 1.421698 2.745412 72 (E')--V 1.421698 2.745412 73 (A1')--V 1.498525 2.514554 74 (A2')--V 1.662693 3.325431 75 (E')--V 1.744721 3.159500 76 (E')--V 1.744721 3.159500 77 (E')--V 1.802652 3.023644 78 (E')--V 1.802652 3.023644 79 (E")--V 1.847955 2.817966 80 (E")--V 1.847955 2.817966 81 (A2")--V 1.913984 2.886403 82 (E')--V 1.932780 3.310390 83 (E')--V 1.932780 3.310390 84 (A1')--V 1.989084 3.270351 85 (E")--V 2.148720 3.311202 86 (E")--V 2.148720 3.311202 87 (A2')--V 2.299224 3.603825 88 (A2")--V 2.325154 3.124077 89 (E')--V 2.330699 3.547974 90 (E')--V 2.330699 3.547974 91 (E")--V 2.347311 3.141231 92 (E")--V 2.347311 3.141231 93 (A1')--V 2.356566 3.796382 94 (E')--V 2.376935 3.711608 95 (E')--V 2.376935 3.711608 96 (A2')--V 2.441121 3.419808 97 (A1")--V 2.472452 3.627358 98 (E')--V 2.496169 3.783998 99 (E')--V 2.496169 3.783998 100 (E")--V 2.598351 3.553891 101 (E")--V 2.598351 3.553891 102 (E')--V 2.711198 4.140396 103 (E')--V 2.711198 4.140396 104 (A2")--V 2.735253 3.729301 105 (E')--V 2.900520 4.501367 106 (E')--V 2.900520 4.501367 107 (A1')--V 2.901305 4.661311 108 (A2')--V 3.113265 4.564005 109 (E')--V 3.148197 4.609136 110 (E')--V 3.148197 4.609136 111 (A1')--V 3.152359 5.005707 112 (E')--V 3.442176 5.692334 113 (E')--V 3.442176 5.692334 114 (A1')--V 3.565727 6.696970 115 (E')--V 3.629129 7.638136 116 (E')--V 3.629129 7.638136 117 (A1')--V 4.020302 7.867257 118 (E')--V 4.166187 9.795221 119 (E')--V 4.166187 9.795221 120 (A1')--V 4.313049 8.870846 Total kinetic energy from orbitals= 2.403797010259D+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: NBO Storage needed: 43764 in NPA, 58119 in NBO ( 268434640 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.07585 0.00999 2 H 1 S Ryd( 2S) 0.00025 0.73748 3 H 1 px Ryd( 2p) 0.00032 2.82230 4 H 1 py Ryd( 2p) 0.00011 2.54043 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16528 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00049 2.94724 9 H 2 py Ryd( 2p) 0.00040 2.65617 10 H 2 pz Ryd( 2p) 0.00039 2.26810 11 H 3 S Val( 1S) 1.07585 0.00999 12 H 3 S Ryd( 2S) 0.00025 0.73748 13 H 3 px Ryd( 2p) 0.00001 2.39949 14 H 3 py Ryd( 2p) 0.00042 2.96324 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16528 17 H 4 S Ryd( 2S) 0.00101 0.62900 18 H 4 px Ryd( 2p) 0.00049 2.94724 19 H 4 py Ryd( 2p) 0.00040 2.65617 20 H 4 pz Ryd( 2p) 0.00039 2.26810 21 H 5 S Val( 1S) 1.07585 0.00999 22 H 5 S Ryd( 2S) 0.00025 0.73748 23 H 5 px Ryd( 2p) 0.00032 2.82230 24 H 5 py Ryd( 2p) 0.00011 2.54043 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56573 0.16528 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00035 2.51064 29 H 6 py Ryd( 2p) 0.00053 3.09277 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 B 7 S Cor( 1S) 1.99917 -6.65183 32 B 7 S Val( 2S) 0.62940 0.07002 33 B 7 S Ryd( 3S) 0.00092 0.77020 34 B 7 S Ryd( 4S) 0.00018 3.14030 35 B 7 px Val( 2p) 0.68983 0.19762 36 B 7 px Ryd( 3p) 0.00365 0.57869 37 B 7 py Val( 2p) 0.54927 0.19361 38 B 7 py Ryd( 3p) 0.00446 0.49237 39 B 7 pz Val( 2p) 0.37016 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44326 41 B 7 dxy Ryd( 3d) 0.00150 2.20028 42 B 7 dxz Ryd( 3d) 0.00072 1.52591 43 B 7 dyz Ryd( 3d) 0.00102 1.56178 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08652 45 B 7 dz2 Ryd( 3d) 0.00050 1.90434 46 B 8 S Cor( 1S) 1.99917 -6.65183 47 B 8 S Val( 2S) 0.62940 0.07002 48 B 8 S Ryd( 3S) 0.00092 0.77020 49 B 8 S Ryd( 4S) 0.00018 3.14030 50 B 8 px Val( 2p) 0.68983 0.19762 51 B 8 px Ryd( 3p) 0.00365 0.57869 52 B 8 py Val( 2p) 0.54927 0.19361 53 B 8 py Ryd( 3p) 0.00446 0.49237 54 B 8 pz Val( 2p) 0.37016 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44326 56 B 8 dxy Ryd( 3d) 0.00150 2.20028 57 B 8 dxz Ryd( 3d) 0.00072 1.52591 58 B 8 dyz Ryd( 3d) 0.00102 1.56178 59 B 8 dx2y2 Ryd( 3d) 0.00177 2.08652 60 B 8 dz2 Ryd( 3d) 0.00050 1.90434 61 B 9 S Cor( 1S) 1.99917 -6.65183 62 B 9 S Val( 2S) 0.62940 0.07002 63 B 9 S Ryd( 3S) 0.00092 0.77020 64 B 9 S Ryd( 4S) 0.00018 3.14030 65 B 9 px Val( 2p) 0.47899 0.19160 66 B 9 px Ryd( 3p) 0.00486 0.44921 67 B 9 py Val( 2p) 0.76011 0.19962 68 B 9 py Ryd( 3p) 0.00325 0.62185 69 B 9 pz Val( 2p) 0.37016 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44326 71 B 9 dxy Ryd( 3d) 0.00190 2.02965 72 B 9 dxz Ryd( 3d) 0.00117 1.57972 73 B 9 dyz Ryd( 3d) 0.00057 1.50797 74 B 9 dx2y2 Ryd( 3d) 0.00136 2.25715 75 B 9 dz2 Ryd( 3d) 0.00050 1.90434 76 N 10 S Cor( 1S) 1.99943 -14.13063 77 N 10 S Val( 2S) 1.38325 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59058 79 N 10 S Ryd( 4S) 0.00002 3.78968 80 N 10 px Val( 2p) 1.60172 -0.28165 81 N 10 px Ryd( 3p) 0.00094 1.15452 82 N 10 py Val( 2p) 1.48619 -0.22333 83 N 10 py Ryd( 3p) 0.00238 1.28104 84 N 10 pz Val( 2p) 1.62704 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82007 86 N 10 dxy Ryd( 3d) 0.00014 2.54161 87 N 10 dxz Ryd( 3d) 0.00004 1.98331 88 N 10 dyz Ryd( 3d) 0.00007 1.94398 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73150 90 N 10 dz2 Ryd( 3d) 0.00040 2.36137 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38325 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59058 94 N 11 S Ryd( 4S) 0.00002 3.78968 95 N 11 px Val( 2p) 1.51507 -0.23791 96 N 11 px Ryd( 3p) 0.00202 1.24941 97 N 11 py Val( 2p) 1.57284 -0.26707 98 N 11 py Ryd( 3p) 0.00130 1.18615 99 N 11 pz Val( 2p) 1.62704 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82007 101 N 11 dxy Ryd( 3d) 0.00033 2.68403 102 N 11 dxz Ryd( 3d) 0.00006 1.95381 103 N 11 dyz Ryd( 3d) 0.00005 1.97348 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58909 105 N 11 dz2 Ryd( 3d) 0.00040 2.36137 106 N 12 S Cor( 1S) 1.99943 -14.13063 107 N 12 S Val( 2S) 1.38325 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59058 109 N 12 S Ryd( 4S) 0.00002 3.78968 110 N 12 px Val( 2p) 1.51507 -0.23791 111 N 12 px Ryd( 3p) 0.00202 1.24941 112 N 12 py Val( 2p) 1.57284 -0.26707 113 N 12 py Ryd( 3p) 0.00130 1.18615 114 N 12 pz Val( 2p) 1.62704 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82007 116 N 12 dxy Ryd( 3d) 0.00033 2.68403 117 N 12 dxz Ryd( 3d) 0.00006 1.95381 118 N 12 dyz Ryd( 3d) 0.00005 1.97348 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58909 120 N 12 dz2 Ryd( 3d) 0.00040 2.36137 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43198 0.00000 0.56573 0.00228 0.56802 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56573 0.00228 0.56802 B 7 0.74697 1.99917 2.23865 0.01521 4.25303 B 8 0.74697 1.99917 2.23865 0.01521 4.25303 B 9 0.74697 1.99917 2.23865 0.01521 4.25303 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10241 1.99943 6.09820 0.00478 8.10241 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) 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) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) 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 40.69825 1.30175 6 12 0 3 3 3 0.03 2(2) 1.90 40.69825 1.30175 6 12 0 3 3 3 0.03 3(1) 1.80 41.27972 0.72028 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28393 ( 97.613% of 30) ================== ============================ Total Lewis 41.27972 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67702 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72028 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 8 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 2. (1.98495) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 3. (1.98670) BD ( 1) H 3 - B 9 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 4. (1.98495) BD ( 1) H 4 - N 11 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 6. (1.98495) BD ( 1) H 6 - N 10 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 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 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 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 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 8. (1.82090) BD ( 2) B 7 - N 10 ( 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 0.0573 0.0220 0.0000 0.0000 ( 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 -0.0005 -0.0046 0.0000 0.0000 9. (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 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -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 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 10. (1.98438) BD ( 1) B 8 - N 10 ( 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 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -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 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 11. (1.98438) BD ( 1) B 8 - N 12 ( 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 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 12. (1.82090) BD ( 2) B 8 - N 12 ( 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 -0.0096 -0.0606 0.0000 0.0000 ( 88.21%) 0.9392* N 12 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 0.0027 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -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 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 14. (1.82090) BD ( 2) B 9 - N 11 ( 11.79%) 0.3433* B 9 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 -0.0477 0.0386 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 0.0042 0.0019 0.0000 0.0000 15. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 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. (1.99917) CR ( 1) B 9 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 19. (1.99943) CR ( 1) N 10 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 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. (1.99943) CR ( 1) N 12 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 22. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.12%)p99.99( 99.88%) 24. (0.00001) RY*( 3) H 1 s( 0.04%)p99.99( 99.96%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.90( 98.48%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0347 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00001) RY*( 3) H 3 s( 0.16%)p99.99( 99.84%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.90( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.12%)p99.99( 99.88%) 40. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.90( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0349 0.7744 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -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 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0117 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 0.0000 -0.0476 0.0162 0.0000 0.5074 0.8602 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0258 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2762 0.0000 0.0000 0.1594 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 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9214 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2927 0.0000 0.0000 -0.1690 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 0.5151 -0.3186 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( 36.80%)d 1.72( 63.20%) 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 -0.0349 -0.7744 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -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 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0117 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 -0.0162 0.0000 -0.4913 0.8695 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 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2762 0.0000 0.0000 0.1594 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 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9214 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2927 0.0000 0.0000 -0.1690 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 -0.5335 -0.2867 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0000 0.0000 0.0403 0.8942 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4421 -0.0479 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 68. (0.00202) RY*( 3) B 9 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 -0.0162 0.0000 0.9987 -0.0093 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0000 0.0000 0.0297 -0.1712 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9214 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3380 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 0.0184 0.6054 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 74. (0.00000) RY*( 9) B 9 s( 26.31%)p 0.57( 14.95%)d 2.23( 58.74%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 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 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -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 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 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( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 84. (0.00001) RY*( 9) N 10 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -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 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1896 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 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( 41.95%)d 1.38( 58.05%) 94. (0.00001) RY*( 9) N 11 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.50%) 95. (0.00001) RY*(10) N 11 s( 5.27%)p 0.01( 0.03%)d17.99( 94.70%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1896 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 104. (0.00001) RY*( 9) N 12 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.50%) 105. (0.00001) RY*(10) N 12 s( 5.27%)p 0.01( 0.03%)d17.99( 94.70%) 106. (0.00614) BD*( 1) H 1 - B 8 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6840 0.0233 -0.3949 0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 107. (0.01234) BD*( 1) H 2 - N 12 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 108. (0.00614) BD*( 1) H 3 - B 9 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 109. (0.01234) BD*( 1) H 4 - N 11 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6840 -0.0233 -0.3949 0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 111. (0.01234) BD*( 1) H 6 - N 10 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 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 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 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 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 113. (0.17642) BD*( 2) B 7 - N 10 ( 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 0.0573 0.0220 0.0000 0.0000 ( 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 -0.0005 -0.0046 0.0000 0.0000 114. (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 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -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 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 115. (0.01539) BD*( 1) B 8 - N 10 ( 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 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -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 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 116. (0.01539) BD*( 1) B 8 - N 12 ( 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 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 117. (0.17642) BD*( 2) B 8 - N 12 ( 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 -0.0096 -0.0606 0.0000 0.0000 ( 11.79%) -0.3433* N 12 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 0.0027 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -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 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 119. (0.17642) BD*( 2) B 9 - N 11 ( 88.21%) 0.9392* B 9 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 -0.0477 0.0386 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 0.0042 0.0019 0.0000 0.0000 120. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 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 10 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 8. BD ( 2) B 7 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 11 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 10. BD ( 1) B 8 - N 10 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 11. BD ( 1) B 8 - N 12 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 12. BD ( 2) B 8 - N 12 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 11 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 14. BD ( 2) B 9 - N 11 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 113. BD*( 2) B 7 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 12 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 90.0 148.6 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 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 8 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /116. BD*( 1) B 8 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 /114. BD*( 1) B 7 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - B 9 /116. BD*( 1) B 8 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 11 /114. BD*( 1) B 7 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /114. BD*( 1) B 7 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /116. BD*( 1) B 8 - N 12 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /116. BD*( 1) B 8 - N 12 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 58. RY*( 3) B 8 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 62. RY*( 7) B 8 1.18 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /117. BD*( 2) B 8 - N 12 37.57 0.33 0.100 9. BD ( 1) B 7 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 9. BD ( 1) B 7 - N 11 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 9. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 11 1.65 1.18 0.039 9. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 9. BD ( 1) B 7 - N 11 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /114. BD*( 1) B 7 - N 11 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 11. BD ( 1) B 8 - N 12 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 11. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 12. BD ( 2) B 8 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 12 / 72. RY*( 7) B 9 1.18 1.08 0.033 12. BD ( 2) B 8 - N 12 /117. BD*( 2) B 8 - N 12 0.72 0.33 0.014 12. BD ( 2) B 8 - N 12 /119. BD*( 2) B 9 - N 11 37.57 0.33 0.100 13. BD ( 1) B 9 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /114. BD*( 1) B 7 - N 11 5.00 1.19 0.069 14. BD ( 2) B 9 - N 11 / 35. RY*( 2) H 4 0.74 2.54 0.040 14. BD ( 2) B 9 - N 11 / 48. RY*( 3) B 7 0.95 1.85 0.039 14. BD ( 2) B 9 - N 11 / 52. RY*( 7) B 7 1.18 1.08 0.033 14. BD ( 2) B 9 - N 11 /113. BD*( 2) B 7 - N 10 37.57 0.33 0.100 14. BD ( 2) B 9 - N 11 /119. BD*( 2) B 9 - N 11 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 15. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /116. BD*( 1) B 8 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /114. BD*( 1) B 7 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 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 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /114. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /116. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 12 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 12 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 11 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 11 / 72. RY*( 7) B 9 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 - B 8 1.98670 -0.40393 112(v),120(v),76(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61480 115(v),118(v),116(g),120(g) 56(v),66(v) 3. BD ( 1) H 3 - B 9 1.98670 -0.40393 114(v),116(v),86(v),96(v) 4. BD ( 1) H 4 - N 11 1.98495 -0.61480 112(v),120(v),114(g),118(g) 46(v),66(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 115(v),118(v),76(v),86(v) 6. BD ( 1) H 6 - N 10 1.98495 -0.61480 114(v),116(v),112(g),115(g) 46(v),56(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68871 115(g),109(v),111(g),106(v) 57(v),116(v) 8. BD ( 2) B 7 - N 10 1.82090 -0.27139 117(v),62(v),58(v),43(v) 113(g) 9. BD ( 1) B 7 - N 11 1.98438 -0.68871 118(g),111(v),109(g),108(v) 67(v),120(v) 10. BD ( 1) B 8 - N 10 1.98438 -0.68871 112(g),107(v),111(g),110(v) 47(v),114(v) 11. BD ( 1) B 8 - N 12 1.98438 -0.68871 120(g),111(v),107(g),108(v) 67(v),118(v) 12. BD ( 2) B 8 - N 12 1.82090 -0.27139 119(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 11 1.98438 -0.68871 114(g),107(v),109(g),110(v) 47(v),112(v) 14. BD ( 2) B 9 - N 11 1.82090 -0.27139 113(v),52(v),48(v),35(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68871 116(g),109(v),107(g),106(v) 57(v),115(v) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65246 112(v),120(v),107(v),111(v) 18. CR ( 1) B 9 1.99917 -6.65246 114(v),116(v),107(v),109(v) 19. CR ( 1) N 10 1.99943 -14.13097 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13097 47(v),67(v),114(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13097 57(v),67(v),116(g),120(g) 22. RY*( 1) H 1 0.00025 0.73513 23. RY*( 2) H 1 0.00001 2.82213 24. RY*( 3) H 1 0.00001 2.54025 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69915 27. RY*( 2) H 2 0.00039 2.26810 28. RY*( 3) H 2 0.00035 2.51064 29. RY*( 4) H 2 0.00001 3.01237 30. RY*( 1) H 3 0.00025 0.73513 31. RY*( 2) H 3 0.00001 2.39949 32. RY*( 3) H 3 0.00001 2.96290 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69915 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51064 37. RY*( 4) H 4 0.00001 3.01237 38. RY*( 1) H 5 0.00025 0.73513 39. RY*( 2) H 5 0.00001 2.82213 40. RY*( 3) H 5 0.00001 2.54025 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69915 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51064 45. RY*( 4) H 6 0.00001 3.01237 46. RY*( 1) B 7 0.00332 0.91845 47. RY*( 2) B 7 0.00272 0.42621 48. RY*( 3) B 7 0.00202 1.57572 49. RY*( 4) B 7 0.00072 0.92301 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78007 52. RY*( 7) B 7 0.00012 0.80977 53. RY*( 8) B 7 0.00000 2.16665 54. RY*( 9) B 7 0.00000 1.14489 55. RY*( 10) B 7 0.00001 1.89137 56. RY*( 1) B 8 0.00332 0.91845 57. RY*( 2) B 8 0.00272 0.42621 58. RY*( 3) B 8 0.00202 1.57572 59. RY*( 4) B 8 0.00072 0.92301 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.78007 62. RY*( 7) B 8 0.00012 0.80977 63. RY*( 8) B 8 0.00000 2.16665 64. RY*( 9) B 8 0.00000 1.14489 65. RY*( 10) B 8 0.00001 1.89137 66. RY*( 1) B 9 0.00332 0.91845 67. RY*( 2) B 9 0.00272 0.42621 68. RY*( 3) B 9 0.00202 1.57572 69. RY*( 4) B 9 0.00072 0.92301 70. RY*( 5) B 9 0.00042 2.00895 71. RY*( 6) B 9 0.00021 2.78007 72. RY*( 7) B 9 0.00012 0.80977 73. RY*( 8) B 9 0.00000 1.14489 74. RY*( 9) B 9 0.00000 2.16900 75. RY*( 10) B 9 0.00001 1.88902 76. RY*( 1) N 10 0.00156 1.47225 77. RY*( 2) N 10 0.00095 1.19038 78. RY*( 3) N 10 0.00010 2.12703 79. RY*( 4) N 10 0.00009 1.25328 80. RY*( 5) N 10 0.00004 1.98327 81. RY*( 6) N 10 0.00003 2.50497 82. RY*( 7) N 10 0.00002 3.43791 83. RY*( 8) N 10 0.00000 1.51070 84. RY*( 9) N 10 0.00001 2.49535 85. RY*( 10) N 10 0.00001 2.22087 86. RY*( 1) N 11 0.00156 1.47225 87. RY*( 2) N 11 0.00095 1.19038 88. RY*( 3) N 11 0.00010 2.12703 89. RY*( 4) N 11 0.00009 1.25328 90. RY*( 5) N 11 0.00004 1.98327 91. RY*( 6) N 11 0.00003 2.50497 92. RY*( 7) N 11 0.00002 3.44137 93. RY*( 8) N 11 0.00000 1.51070 94. RY*( 9) N 11 0.00001 2.49068 95. RY*( 10) N 11 0.00001 2.22208 96. RY*( 1) N 12 0.00156 1.47225 97. RY*( 2) N 12 0.00095 1.19038 98. RY*( 3) N 12 0.00010 2.12703 99. RY*( 4) N 12 0.00009 1.25328 100. RY*( 5) N 12 0.00004 1.98327 101. RY*( 6) N 12 0.00003 2.50497 102. RY*( 7) N 12 0.00002 3.44137 103. RY*( 8) N 12 0.00000 1.51070 104. RY*( 9) N 12 0.00001 2.49068 105. RY*( 10) N 12 0.00001 2.22208 106. BD*( 1) H 1 - B 8 0.00614 0.50973 107. BD*( 1) H 2 - N 12 0.01234 0.49138 108. BD*( 1) H 3 - B 9 0.00614 0.50973 109. BD*( 1) H 4 - N 11 0.01234 0.49138 110. BD*( 1) H 5 - B 7 0.00614 0.50973 111. BD*( 1) H 6 - N 10 0.01234 0.49138 112. BD*( 1) B 7 - N 10 0.01539 0.50521 113. BD*( 2) B 7 - N 10 0.17642 0.06322 117(v),119(v),52(g),48(g) 114. BD*( 1) B 7 - N 11 0.01539 0.50521 115. BD*( 1) B 8 - N 10 0.01539 0.50521 116. BD*( 1) B 8 - N 12 0.01539 0.50521 117. BD*( 2) B 8 - N 12 0.17642 0.06322 119(v),113(v),62(g),58(g) 118. BD*( 1) B 9 - N 11 0.01539 0.50521 119. BD*( 2) B 9 - N 11 0.17642 0.06322 117(v),113(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50521 ------------------------------- Total Lewis 41.27972 ( 98.2851%) Valence non-Lewis 0.67702 ( 1.6120%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-267|SP|RB3LYP|6-31G(d,p)|B3H6N3|AG3611|13-O ct-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NBO||0 ,1|H,0,2.29141332,1.3229481,0.|H,0,2.09510468,-1.20960925,0.|H,0,0.,-2 .6458962,0.|H,0,-2.09510468,-1.20960925,0.|H,0,-2.29141332,1.3229481,0 .|H,0,0.,2.4192185,0.|B,0,-1.25656374,0.72547741,0.|B,0,1.25656374,0.7 2547741,0.|B,0,0.,-1.45095482,0.|N,0,0.,1.40947318,0.|N,0,-1.22063958, -0.70473659,0.|N,0,1.22063958,-0.70473659,0.||Version=EM64W-G09RevD.01 |State=1-A1'|HF=-242.6845818|RMSD=4.278e-009|Dipole=0.,0.,0.|Quadrupol e=0.8866735,0.8866735,-1.7733469,0.,0.,0.|PG=D03H [3C2(H1B1.N1H1)]||@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 18:15:51 2013.