Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2944. 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 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Week 2\Borazine\JG2710_BORAZINE_FREQ.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- jg2710_borazine_nbo ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.09504 -1.20957 0. H 0. -2.64594 0. H -2.09504 -1.20957 0. H -2.29145 1.32297 0. H 0. 2.41914 0. H 2.29145 1.32297 0. B -1.25646 0.72542 0. B 1.25646 0.72542 0. B 0. -1.45084 0. N 0. 1.40944 0. N 1.22061 -0.70472 0. N -1.22061 -0.70472 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.095039 -1.209571 0.000000 2 1 0 0.000000 -2.645942 0.000000 3 1 0 -2.095039 -1.209571 0.000000 4 1 0 -2.291453 1.322971 0.000000 5 1 0 0.000000 2.419142 0.000000 6 1 0 2.291453 1.322971 0.000000 7 5 0 -1.256460 0.725418 0.000000 8 5 0 1.256460 0.725418 0.000000 9 5 0 0.000000 -1.450835 0.000000 10 7 0 0.000000 1.409443 0.000000 11 7 0 1.220613 -0.704722 0.000000 12 7 0 -1.220613 -0.704722 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540148 0.000000 3 H 4.190078 2.540148 0.000000 4 H 5.065085 4.582906 2.540147 0.000000 5 H 4.190077 5.065084 4.190077 2.540147 0.000000 6 H 2.540147 4.582906 5.065085 4.582906 2.540147 7 B 3.869978 3.597883 2.108885 1.195107 2.108884 8 B 2.108885 3.597883 3.869978 3.597882 2.108884 9 B 2.108885 1.195107 2.108885 3.597882 3.869977 10 N 3.353867 4.055385 3.353867 2.293084 1.009699 11 N 1.009700 2.293083 3.353867 4.055385 3.353867 12 N 3.353867 2.293083 1.009700 2.293085 3.353867 6 7 8 9 10 6 H 0.000000 7 B 3.597882 0.000000 8 B 1.195107 2.512920 0.000000 9 B 3.597882 2.512920 2.512920 0.000000 10 N 2.293084 1.430588 1.430588 2.860278 0.000000 11 N 2.293085 2.860278 1.430589 1.430588 2.441227 12 N 4.055385 1.430589 2.860278 1.430588 2.441227 11 12 11 N 0.000000 12 N 2.441226 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 2.095039 -1.209571 0.000000 2 1 0 0.000000 -2.645942 0.000000 3 1 0 -2.095039 -1.209571 0.000000 4 1 0 -2.291453 1.322971 0.000000 5 1 0 0.000000 2.419142 0.000000 6 1 0 2.291453 1.322971 0.000000 7 5 0 -1.256460 0.725418 0.000000 8 5 0 1.256460 0.725418 0.000000 9 5 0 0.000000 -1.450835 0.000000 10 7 0 0.000000 1.409443 0.000000 11 7 0 1.220613 -0.704722 0.000000 12 7 0 -1.220613 -0.704722 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688844 5.2688844 2.6344422 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 197.7509238554 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -242.684599113 A.U. after 12 cycles NFock= 12 Conv=0.65D-09 -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 -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43403 -0.43403 -0.43201 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31992 -0.31992 -0.27593 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08952 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28692 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45504 0.45504 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50090 0.55308 0.55308 0.63682 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88029 0.88496 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07217 1.07217 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12897 1.20963 1.20963 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30853 1.30853 1.31025 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49849 1.66277 1.74479 1.74479 Alpha virt. eigenvalues -- 1.80268 1.80268 1.84801 1.84801 1.91404 Alpha virt. eigenvalues -- 1.93279 1.93279 1.98905 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32506 2.33075 2.33075 2.34720 Alpha virt. eigenvalues -- 2.34720 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47257 2.49612 2.49612 2.59837 2.59837 Alpha virt. eigenvalues -- 2.71125 2.71125 2.73529 2.90046 2.90046 Alpha virt. eigenvalues -- 2.90131 3.11331 3.14806 3.14806 3.15227 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56575 3.62923 3.62923 Alpha virt. eigenvalues -- 4.02042 4.16627 4.16627 4.31312 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 1 1 H 1S -0.00009 0.00015 0.00014 -0.00023 0.00001 2 2S 0.00016 -0.00027 -0.00033 0.00026 0.00023 3 3PX -0.00004 0.00007 0.00003 -0.00021 -0.00034 4 3PY 0.00002 -0.00004 -0.00002 0.00012 -0.00036 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00001 0.00000 0.00001 -0.00061 -0.00059 7 2S 0.00000 0.00000 0.00006 0.00410 -0.00036 8 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 9 3PY 0.00001 0.00000 -0.00002 -0.00002 0.00017 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00009 -0.00015 0.00014 -0.00023 0.00001 12 2S 0.00016 0.00027 -0.00033 0.00026 0.00023 13 3PX 0.00004 0.00007 -0.00003 0.00021 0.00034 14 3PY 0.00002 0.00004 -0.00002 0.00012 -0.00036 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00030 17 2S 0.00000 0.00000 0.00006 0.00410 0.00018 18 3PX -0.00001 0.00001 -0.00002 -0.00001 -0.00011 19 3PY 0.00000 -0.00001 0.00001 0.00001 -0.00003 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00017 0.00000 0.00014 -0.00023 -0.00003 22 2S -0.00031 0.00000 -0.00033 0.00026 -0.00046 23 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 24 3PY 0.00009 0.00000 0.00004 -0.00024 0.00024 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00001 0.00001 -0.00061 0.00030 27 2S 0.00000 0.00000 0.00006 0.00410 0.00018 28 3PX 0.00001 0.00001 0.00002 0.00001 0.00011 29 3PY 0.00000 0.00001 0.00001 0.00001 -0.00003 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 0.00006 -0.00010 0.00022 0.03277 -0.02308 33 2PX 0.00028 -0.00001 0.00025 0.00139 -0.00054 34 2PY 0.00032 0.00028 -0.00015 -0.00080 0.00042 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00024 0.00041 -0.00054 -0.00460 0.00487 37 3PX -0.00022 0.00002 -0.00007 0.00490 0.00169 38 3PY -0.00023 -0.00022 0.00004 -0.00283 -0.00004 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00019 0.00002 0.00011 -0.00456 0.00350 41 4YY -0.00008 -0.00021 0.00021 -0.00478 0.00386 42 4ZZ -0.00002 0.00004 -0.00006 -0.00588 0.00419 43 4XY 0.00013 0.00000 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 0.00006 0.00010 0.00022 0.03277 -0.02308 48 2PX -0.00028 -0.00001 -0.00025 -0.00139 0.00054 49 2PY 0.00032 -0.00028 -0.00015 -0.00080 0.00042 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00024 -0.00041 -0.00054 -0.00460 0.00487 52 3PX 0.00022 0.00002 0.00007 -0.00490 -0.00169 53 3PY -0.00023 0.00022 0.00004 -0.00283 -0.00004 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00019 -0.00002 0.00011 -0.00456 0.00350 56 4YY -0.00008 0.00021 0.00021 -0.00478 0.00386 57 4ZZ -0.00002 -0.00004 -0.00006 -0.00588 0.00419 58 4XY -0.00013 0.00000 -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 0.81058 62 2S -0.00012 0.00000 0.00022 0.03277 0.04615 63 2PX 0.00000 0.00048 0.00000 0.00000 0.00000 64 2PY -0.00017 0.00000 0.00029 0.00160 0.00136 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00048 0.00000 -0.00054 -0.00460 -0.00975 67 3PX 0.00000 -0.00036 0.00000 0.00000 0.00000 68 3PY 0.00015 0.00000 -0.00008 0.00566 -0.00295 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00018 0.00000 0.00025 -0.00489 -0.00694 71 4YY -0.00004 0.00000 0.00007 -0.00446 -0.00778 72 4ZZ 0.00005 0.00000 -0.00006 -0.00588 -0.00838 73 4XY 0.00000 0.00023 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 0.81044 0.00000 0.57308 -0.00007 0.00028 77 2S 0.02840 0.00000 0.02017 0.00097 0.00015 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00038 0.00000 0.00025 -0.00038 0.00013 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00368 0.00000 0.00246 -0.00857 -0.00118 82 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 83 3PY -0.00011 0.00000 0.00010 0.00492 -0.00079 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00705 0.00000 -0.00501 0.00042 0.00023 86 4YY -0.00681 0.00000 -0.00491 0.00006 0.00048 87 4ZZ -0.00693 0.00000 -0.00486 0.00066 -0.00005 88 4XY 0.00000 0.00003 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 -0.40522 0.70187 0.57308 -0.00007 -0.00014 92 2S -0.01420 0.02460 0.02017 0.00097 -0.00007 93 2PX -0.00016 0.00028 0.00021 -0.00033 -0.00017 94 2PY 0.00009 -0.00016 -0.00012 0.00019 -0.00017 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00184 0.00318 0.00246 -0.00857 0.00059 97 3PX 0.00004 -0.00009 0.00009 0.00426 0.00172 98 3PY -0.00005 0.00004 -0.00005 -0.00246 0.00219 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00345 -0.00594 -0.00493 0.00015 0.00002 101 4YY 0.00347 -0.00607 -0.00499 0.00033 -0.00037 102 4ZZ 0.00346 -0.00600 -0.00486 0.00066 0.00002 103 4XY 0.00007 -0.00010 -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 -0.40522 -0.70187 0.57308 -0.00007 -0.00014 107 2S -0.01420 -0.02460 0.02017 0.00097 -0.00007 108 2PX 0.00016 0.00028 -0.00021 0.00033 0.00017 109 2PY 0.00009 0.00016 -0.00012 0.00019 -0.00017 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00184 -0.00318 0.00246 -0.00857 0.00059 112 3PX -0.00004 -0.00009 -0.00009 -0.00426 -0.00172 113 3PY -0.00005 -0.00004 -0.00005 -0.00246 0.00219 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00345 0.00594 -0.00493 0.00015 0.00002 116 4YY 0.00347 0.00607 -0.00499 0.00033 -0.00037 117 4ZZ 0.00346 0.00600 -0.00486 0.00066 0.00002 118 4XY -0.00007 -0.00010 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 -0.88856 -0.83516 -0.83516 -0.55137 1 1 H 1S -0.00002 0.07131 0.11689 -0.06749 0.15888 2 2S -0.00040 0.00671 0.02433 -0.01405 0.08545 3 3PX 0.00004 -0.00817 -0.01291 0.00747 -0.00723 4 3PY -0.00034 0.00472 0.00747 -0.00428 0.00417 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.01312 0.00000 -0.01366 0.01441 7 2S 0.00000 -0.00098 0.00000 0.00201 0.00444 8 3PX -0.00009 0.00000 0.00170 0.00000 0.00000 9 3PY 0.00000 0.00180 0.00000 -0.00212 0.00219 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00002 0.07131 -0.11689 -0.06749 0.15888 12 2S 0.00040 0.00671 -0.02433 -0.01405 0.08545 13 3PX 0.00004 0.00817 -0.01291 -0.00747 0.00723 14 3PY 0.00034 0.00472 -0.00747 -0.00428 0.00417 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00052 0.01312 -0.01183 0.00683 0.01441 17 2S -0.00031 -0.00098 0.00174 -0.00100 0.00444 18 3PX 0.00010 0.00156 -0.00117 0.00165 0.00190 19 3PY -0.00011 -0.00090 0.00165 0.00074 -0.00110 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.07131 0.00000 0.13497 0.15888 22 2S 0.00000 0.00671 0.00000 0.02809 0.08545 23 3PX -0.00056 0.00000 0.00003 0.00000 0.00000 24 3PY 0.00000 -0.00944 0.00000 -0.01722 -0.00834 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 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0.00012 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00049 102 4ZZ 0.00010 0.00060 103 4XY 0.00000 0.00000 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00007 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 112 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.02568 0.38288 108 2PX 0.00000 0.00000 0.50631 109 2PY 0.00000 0.00000 0.00000 0.53801 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.03114 0.30353 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11307 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11646 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.22454 115 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 116 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 117 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.41242 112 3PX 0.00000 0.09578 113 3PY 0.00000 0.00000 0.09663 114 3PZ 0.00000 0.00000 0.00000 0.32851 115 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 116 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 117 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.52088 2 2S 0.20144 3 3PX 0.01221 4 3PY 0.00807 5 3PZ 0.00700 6 2 H 1S 0.52870 7 2S 0.55199 8 3PX 0.00042 9 3PY 0.00513 10 3PZ 0.00052 11 3 H 1S 0.52088 12 2S 0.20144 13 3PX 0.01221 14 3PY 0.00807 15 3PZ 0.00700 16 4 H 1S 0.52870 17 2S 0.55199 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 5 H 1S 0.52088 22 2S 0.20144 23 3PX 0.00600 24 3PY 0.01428 25 3PZ 0.00700 26 6 H 1S 0.52870 27 2S 0.55199 28 3PX 0.00395 29 3PY 0.00160 30 3PZ 0.00052 31 7 B 1S 1.99177 32 2S 0.54677 33 2PX 0.63445 34 2PY 0.61135 35 2PZ 0.25165 36 3S 0.24549 37 3PX 0.09917 38 3PY 0.05926 39 3PZ 0.16728 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 0.54677 48 2PX 0.63445 49 2PY 0.61135 50 2PZ 0.25165 51 3S 0.24549 52 3PX 0.09917 53 3PY 0.05926 54 3PZ 0.16728 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 0.54677 63 2PX 0.59980 64 2PY 0.64600 65 2PZ 0.25165 66 3S 0.24549 67 3PX 0.03930 68 3PY 0.11913 69 3PZ 0.16728 70 4XX 0.02928 71 4YY 0.02267 72 4ZZ -0.02133 73 4XY 0.03307 74 4XZ 0.01632 75 4YZ 0.00550 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.88748 79 2PY 0.80679 80 2PZ 0.86381 81 3S 0.79855 82 3PX 0.33527 83 3PY 0.35000 84 3PZ 0.68624 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 0.82696 94 2PY 0.86731 95 2PZ 0.86381 96 3S 0.79855 97 3PX 0.34632 98 3PY 0.33895 99 3PZ 0.68624 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 0.82696 109 2PY 0.86731 110 2PZ 0.86381 111 3S 0.79855 112 3PX 0.34632 113 3PY 0.33895 114 3PZ 0.68624 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 0.455262 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779617 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455262 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779617 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455262 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779617 7 B 0.000833 0.002908 -0.030046 0.383122 -0.030046 0.002908 8 B -0.030046 0.002908 0.000833 0.002908 -0.030046 0.383122 9 B -0.030046 0.383122 -0.030046 0.002908 0.000833 0.002908 10 N 0.002242 -0.000062 0.002242 -0.037327 0.356212 -0.037327 11 N 0.356212 -0.037327 0.002242 -0.000062 0.002242 -0.037327 12 N 0.002242 -0.037327 0.356212 -0.037327 0.002242 -0.000062 7 8 9 10 11 12 1 H 0.000833 -0.030046 -0.030046 0.002242 0.356212 0.002242 2 H 0.002908 0.002908 0.383122 -0.000062 -0.037327 -0.037327 3 H -0.030046 0.000833 -0.030046 0.002242 0.002242 0.356212 4 H 0.383122 0.002908 0.002908 -0.037327 -0.000062 -0.037327 5 H -0.030046 -0.030046 0.000833 0.356212 0.002242 0.002242 6 H 0.002908 0.383122 0.002908 -0.037327 -0.037327 -0.000062 7 B 3.477722 -0.009025 -0.009025 0.460196 -0.017049 0.460196 8 B -0.009025 3.477722 -0.009025 0.460196 0.460196 -0.017049 9 B -0.009025 -0.009025 3.477722 -0.017049 0.460196 0.460196 10 N 0.460196 0.460196 -0.017049 6.334876 -0.026628 -0.026628 11 N -0.017049 0.460196 0.460196 -0.026628 6.334876 -0.026628 12 N 0.460196 -0.017049 0.460196 -0.026628 -0.026628 6.334876 Mulliken charges: 1 1 H 0.250399 2 H -0.086761 3 H 0.250399 4 H -0.086761 5 H 0.250399 6 H -0.086761 7 B 0.307304 8 B 0.307304 9 B 0.307304 10 N -0.470943 11 N -0.470943 12 N -0.470943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220544 8 B 0.220544 9 B 0.220544 10 N -0.220544 11 N -0.220544 12 N -0.220544 Electronic spatial extent (au): = 476.2364 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= -33.2455 YY= -33.2455 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1920 YY= 1.1920 ZZ= -2.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3964 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3964 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8708 YYYY= -303.8708 ZZZZ= -36.6051 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7534 YYZZ= -61.7534 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977509238554D+02 E-N=-9.595041454565D+02 KE= 2.403803093448D+02 Symmetry A1 KE= 1.512551847328D+02 Symmetry A2 KE= 2.950926222755D+00 Symmetry B1 KE= 8.093704326372D+01 Symmetry B2 KE= 5.237155125580D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315467 21.954826 2 (E')--O -14.315467 21.954826 3 (A1')--O -14.315464 21.954758 4 (A1')--O -6.746801 10.796650 5 (E')--O -6.746793 10.794924 6 (E')--O -6.746793 10.794924 7 (A1')--O -0.888561 1.825036 8 (E')--O -0.835160 1.979267 9 (E')--O -0.835160 1.979267 10 (A1')--O -0.551368 1.276526 11 (E')--O -0.524559 1.473237 12 (E')--O -0.524559 1.473237 13 (E')--O -0.434033 1.481401 14 (E')--O -0.434033 1.481401 15 (A2')--O -0.432012 1.596656 16 (A1')--O -0.386444 0.902756 17 (A2")--O -0.361336 1.143114 18 (E')--O -0.319922 1.188211 19 (E')--O -0.319922 1.188211 20 (E")--O -0.275932 1.475463 21 (E")--O -0.275932 1.475463 22 (E")--V 0.024228 1.052972 23 (E")--V 0.024228 1.052972 24 (A1')--V 0.089517 1.039856 25 (E')--V 0.118248 1.085540 26 (E')--V 0.118248 1.085540 27 (A2")--V 0.124963 1.392381 28 (A1')--V 0.168975 1.091897 29 (E')--V 0.196421 1.111677 30 (E')--V 0.196421 1.111677 31 (A2')--V 0.242531 0.752665 32 (E')--V 0.271829 1.069750 33 (E')--V 0.271829 1.069750 34 (A1')--V 0.286922 1.027081 35 (E')--V 0.345620 1.607818 36 (E')--V 0.345620 1.607818 37 (A2")--V 0.421030 1.588871 38 (E')--V 0.455044 1.253715 39 (E')--V 0.455044 1.253715 40 (E")--V 0.479099 1.517002 41 (E")--V 0.479099 1.517002 42 (A1')--V 0.500903 1.391642 43 (E')--V 0.553081 2.133329 44 (E')--V 0.553081 2.133329 45 (A1')--V 0.636824 3.007796 46 (A2')--V 0.670187 2.913991 47 (E')--V 0.763906 2.072860 48 (E')--V 0.763906 2.072860 49 (E")--V 0.790174 2.857716 50 (E")--V 0.790174 2.857716 51 (E')--V 0.838004 2.552799 52 (E')--V 0.838004 2.552799 53 (A1')--V 0.874200 1.924960 54 (A2")--V 0.880295 2.876466 55 (A1')--V 0.884962 2.848607 56 (E')--V 0.889081 2.602117 57 (E')--V 0.889081 2.602117 58 (A2')--V 1.020881 2.261580 59 (E')--V 1.072168 2.406988 60 (E')--V 1.072168 2.406988 61 (A1")--V 1.093471 2.039204 62 (A1')--V 1.110844 2.632596 63 (A2")--V 1.128967 2.032483 64 (E")--V 1.209629 2.101174 65 (E")--V 1.209629 2.101174 66 (E')--V 1.247138 2.313123 67 (E')--V 1.247138 2.313123 68 (E")--V 1.308530 2.291449 69 (E")--V 1.308530 2.291449 70 (A1')--V 1.310252 2.176794 71 (E')--V 1.421712 2.745491 72 (E')--V 1.421712 2.745491 73 (A1')--V 1.498490 2.514536 74 (A2')--V 1.662769 3.325478 75 (E')--V 1.744794 3.159191 76 (E')--V 1.744794 3.159191 77 (E')--V 1.802684 3.023888 78 (E')--V 1.802684 3.023888 79 (E")--V 1.848009 2.818063 80 (E")--V 1.848009 2.818063 81 (A2")--V 1.914043 2.886485 82 (E')--V 1.932791 3.310653 83 (E')--V 1.932791 3.310653 84 (A1')--V 1.989048 3.270351 85 (E")--V 2.148759 3.311275 86 (E")--V 2.148759 3.311275 87 (A2')--V 2.299261 3.603883 88 (A2")--V 2.325056 3.123946 89 (E')--V 2.330752 3.548035 90 (E')--V 2.330752 3.548035 91 (E")--V 2.347202 3.141071 92 (E")--V 2.347202 3.141071 93 (A1')--V 2.356616 3.796493 94 (E')--V 2.376978 3.711797 95 (E')--V 2.376978 3.711797 96 (A2')--V 2.441104 3.419802 97 (A1")--V 2.472573 3.627512 98 (E')--V 2.496118 3.783784 99 (E')--V 2.496118 3.783784 100 (E")--V 2.598373 3.553959 101 (E")--V 2.598373 3.553959 102 (E')--V 2.711249 4.140628 103 (E')--V 2.711249 4.140628 104 (A2")--V 2.735295 3.729400 105 (E')--V 2.900458 4.501635 106 (E')--V 2.900458 4.501635 107 (A1')--V 2.901311 4.661477 108 (A2')--V 3.113313 4.564224 109 (E')--V 3.148056 4.608660 110 (E')--V 3.148056 4.608660 111 (A1')--V 3.152267 5.005722 112 (E')--V 3.442160 5.692666 113 (E')--V 3.442160 5.692666 114 (A1')--V 3.565752 6.696843 115 (E')--V 3.629231 7.638346 116 (E')--V 3.629231 7.638346 117 (A1')--V 4.020416 7.867855 118 (E')--V 4.166274 9.795285 119 (E')--V 4.166274 9.795285 120 (A1')--V 4.313117 8.870791 Total kinetic energy from orbitals= 2.403803093448D+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: jg2710_borazine_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) 0.56572 0.16532 2 H 1 S Ryd( 2S) 0.00101 0.62896 3 H 1 px Ryd( 2p) 0.00049 2.94732 4 H 1 py Ryd( 2p) 0.00040 2.65623 5 H 1 pz Ryd( 2p) 0.00039 2.26812 6 H 2 S Val( 1S) 1.07584 0.00993 7 H 2 S Ryd( 2S) 0.00025 0.73751 8 H 2 px Ryd( 2p) 0.00001 2.39942 9 H 2 py Ryd( 2p) 0.00042 2.96303 10 H 2 pz Ryd( 2p) 0.00001 2.22592 11 H 3 S Val( 1S) 0.56572 0.16532 12 H 3 S Ryd( 2S) 0.00101 0.62896 13 H 3 px Ryd( 2p) 0.00049 2.94732 14 H 3 py Ryd( 2p) 0.00040 2.65623 15 H 3 pz Ryd( 2p) 0.00039 2.26812 16 H 4 S Val( 1S) 1.07584 0.00993 17 H 4 S Ryd( 2S) 0.00025 0.73751 18 H 4 px Ryd( 2p) 0.00032 2.82213 19 H 4 py Ryd( 2p) 0.00011 2.54032 20 H 4 pz Ryd( 2p) 0.00001 2.22592 21 H 5 S Val( 1S) 0.56572 0.16532 22 H 5 S Ryd( 2S) 0.00101 0.62896 23 H 5 px Ryd( 2p) 0.00035 2.51068 24 H 5 py Ryd( 2p) 0.00053 3.09287 25 H 5 pz Ryd( 2p) 0.00039 2.26812 26 H 6 S Val( 1S) 1.07584 0.00993 27 H 6 S Ryd( 2S) 0.00025 0.73751 28 H 6 px Ryd( 2p) 0.00032 2.82213 29 H 6 py Ryd( 2p) 0.00011 2.54032 30 H 6 pz Ryd( 2p) 0.00001 2.22592 31 B 7 S Cor( 1S) 1.99917 -6.65183 32 B 7 S Val( 2S) 0.62937 0.07002 33 B 7 S Ryd( 3S) 0.00092 0.77037 34 B 7 S Ryd( 4S) 0.00018 3.14013 35 B 7 px Val( 2p) 0.68985 0.19756 36 B 7 px Ryd( 3p) 0.00365 0.57869 37 B 7 py Val( 2p) 0.54929 0.19361 38 B 7 py Ryd( 3p) 0.00446 0.49238 39 B 7 pz Val( 2p) 0.37018 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44321 41 B 7 dxy Ryd( 3d) 0.00150 2.20028 42 B 7 dxz Ryd( 3d) 0.00072 1.52589 43 B 7 dyz Ryd( 3d) 0.00102 1.56181 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08655 45 B 7 dz2 Ryd( 3d) 0.00050 1.90432 46 B 8 S Cor( 1S) 1.99917 -6.65183 47 B 8 S Val( 2S) 0.62937 0.07002 48 B 8 S Ryd( 3S) 0.00092 0.77037 49 B 8 S Ryd( 4S) 0.00018 3.14013 50 B 8 px Val( 2p) 0.68985 0.19756 51 B 8 px Ryd( 3p) 0.00365 0.57869 52 B 8 py Val( 2p) 0.54929 0.19361 53 B 8 py Ryd( 3p) 0.00446 0.49238 54 B 8 pz Val( 2p) 0.37018 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44321 56 B 8 dxy Ryd( 3d) 0.00150 2.20028 57 B 8 dxz Ryd( 3d) 0.00072 1.52589 58 B 8 dyz Ryd( 3d) 0.00102 1.56181 59 B 8 dx2y2 Ryd( 3d) 0.00177 2.08655 60 B 8 dz2 Ryd( 3d) 0.00050 1.90432 61 B 9 S Cor( 1S) 1.99917 -6.65183 62 B 9 S Val( 2S) 0.62937 0.07002 63 B 9 S Ryd( 3S) 0.00092 0.77037 64 B 9 S Ryd( 4S) 0.00018 3.14013 65 B 9 px Val( 2p) 0.47901 0.19163 66 B 9 px Ryd( 3p) 0.00486 0.44923 67 B 9 py Val( 2p) 0.76013 0.19954 68 B 9 py Ryd( 3p) 0.00325 0.62184 69 B 9 pz Val( 2p) 0.37018 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44321 71 B 9 dxy Ryd( 3d) 0.00190 2.02968 72 B 9 dxz Ryd( 3d) 0.00118 1.57978 73 B 9 dyz Ryd( 3d) 0.00057 1.50792 74 B 9 dx2y2 Ryd( 3d) 0.00136 2.25715 75 B 9 dz2 Ryd( 3d) 0.00050 1.90432 76 N 10 S Cor( 1S) 1.99943 -14.13061 77 N 10 S Val( 2S) 1.38320 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59076 79 N 10 S Ryd( 4S) 0.00002 3.78955 80 N 10 px Val( 2p) 1.60175 -0.28168 81 N 10 px Ryd( 3p) 0.00094 1.15451 82 N 10 py Val( 2p) 1.48621 -0.22335 83 N 10 py Ryd( 3p) 0.00238 1.28104 84 N 10 pz Val( 2p) 1.62703 -0.22314 85 N 10 pz Ryd( 3p) 0.00005 0.82006 86 N 10 dxy Ryd( 3d) 0.00014 2.54171 87 N 10 dxz Ryd( 3d) 0.00004 1.98334 88 N 10 dyz Ryd( 3d) 0.00007 1.94402 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73158 90 N 10 dz2 Ryd( 3d) 0.00040 2.36145 91 N 11 S Cor( 1S) 1.99943 -14.13061 92 N 11 S Val( 2S) 1.38320 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59076 94 N 11 S Ryd( 4S) 0.00002 3.78955 95 N 11 px Val( 2p) 1.51510 -0.23794 96 N 11 px Ryd( 3p) 0.00202 1.24940 97 N 11 py Val( 2p) 1.57287 -0.26710 98 N 11 py Ryd( 3p) 0.00130 1.18614 99 N 11 pz Val( 2p) 1.62703 -0.22314 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00033 2.68411 102 N 11 dxz Ryd( 3d) 0.00006 1.95385 103 N 11 dyz Ryd( 3d) 0.00005 1.97351 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58918 105 N 11 dz2 Ryd( 3d) 0.00040 2.36145 106 N 12 S Cor( 1S) 1.99943 -14.13061 107 N 12 S Val( 2S) 1.38320 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59076 109 N 12 S Ryd( 4S) 0.00002 3.78955 110 N 12 px Val( 2p) 1.51510 -0.23794 111 N 12 px Ryd( 3p) 0.00202 1.24940 112 N 12 py Val( 2p) 1.57287 -0.26710 113 N 12 py Ryd( 3p) 0.00130 1.18614 114 N 12 pz Val( 2p) 1.62703 -0.22314 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00033 2.68411 117 N 12 dxz Ryd( 3d) 0.00006 1.95385 118 N 12 dyz Ryd( 3d) 0.00005 1.97351 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58918 120 N 12 dz2 Ryd( 3d) 0.00040 2.36145 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43200 0.00000 0.56572 0.00228 0.56800 H 2 -0.07654 0.00000 1.07584 0.00069 1.07654 H 3 0.43200 0.00000 0.56572 0.00228 0.56800 H 4 -0.07654 0.00000 1.07584 0.00069 1.07654 H 5 0.43200 0.00000 0.56572 0.00228 0.56800 H 6 -0.07654 0.00000 1.07584 0.00069 1.07654 B 7 0.74694 1.99917 2.23868 0.01521 4.25306 B 8 0.74694 1.99917 2.23868 0.01521 4.25306 B 9 0.74694 1.99917 2.23868 0.01521 4.25306 N 10 -1.10240 1.99943 6.09819 0.00478 8.10240 N 11 -1.10240 1.99943 6.09819 0.00478 8.10240 N 12 -1.10240 1.99943 6.09819 0.00478 8.10240 ======================================================================= * Total * 0.00000 11.99579 29.93531 0.06890 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93531 ( 99.7844% of 30) Natural Minimal Basis 41.93110 ( 99.8359% of 42) Natural Rydberg Basis 0.06890 ( 0.1641% 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) 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 40.69812 1.30188 6 12 0 3 3 3 0.03 2(2) 1.90 40.69812 1.30188 6 12 0 3 3 3 0.03 3(1) 1.80 41.27962 0.72038 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28383 ( 97.613% of 30) ================== ============================ Total Lewis 41.27962 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67712 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72038 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98494) BD ( 1) H 1 - N 11 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 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 2. (1.98670) BD ( 1) H 2 - B 9 ( 54.03%) 0.7351* H 2 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( 62.47%)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 3. (1.98494) BD ( 1) H 3 - N 12 ( 28.08%) 0.5299* H 3 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 4. (1.98670) BD ( 1) H 4 - B 7 ( 54.03%) 0.7351* H 4 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( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6841 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 5. (1.98494) BD ( 1) H 5 - N 10 ( 28.08%) 0.5299* H 5 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 6. (1.98670) BD ( 1) H 6 - B 8 ( 54.03%) 0.7351* H 6 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( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6841 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 7. (1.98437) 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 -0.5588 0.0174 -0.0032 -0.7259 -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. (1.98437) BD ( 1) B 7 - N 12 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0224 -0.0360 -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 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 9. (1.82089) BD ( 2) B 7 - N 12 ( 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 0.0096 -0.0607 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 10. (1.98437) 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 0.5588 -0.0174 0.0032 -0.7259 -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. (1.82089) BD ( 2) B 8 - N 10 ( 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 -0.0573 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 12. (1.98437) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.0224 0.0360 -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 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 13. (1.98437) 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 -0.5588 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 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 14. (1.82089) 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. (1.98437) 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 0.5588 -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 0.6462 -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. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1035 -0.0598 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 0.0000 0.5000 0.8660 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.95( 98.48%) 26. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0349 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 -0.1035 -0.0598 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 0.0000 -0.5000 0.8660 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.95( 98.48%) 34. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0302 0.0175 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 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 0.0000 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 0.0000 1.0000 0.0000 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.95( 98.48%) 42. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0302 0.0175 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 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3830 0.0000 0.0000 0.2211 -0.0480 47. (0.00273) 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 -0.0161 0.0000 0.4913 0.8695 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 0.0145 0.9311 0.0054 0.0258 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2761 0.0000 0.0000 0.1594 0.0305 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( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0067 0.1172 0.0039 -0.0676 0.0000 0.0000 0.2926 0.0000 0.0000 -0.1689 0.0137 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 0.5341 -0.2872 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 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 0.0133 0.0300 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3830 0.0000 0.0000 0.2211 -0.0480 57. (0.00273) 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 0.0161 0.0000 -0.5074 0.8602 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 0.0145 0.9311 0.0054 -0.0258 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2761 0.0000 0.0000 0.1594 0.0305 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( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0067 -0.1172 0.0039 -0.0676 0.0000 0.0000 -0.2926 0.0000 0.0000 -0.1689 0.0137 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 -0.5158 -0.3190 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 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 0.0133 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0480 67. (0.00273) 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 -0.0819 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 0.0161 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 0.0145 0.9311 0.0054 0.0000 0.0000 0.0297 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 0.0305 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 -0.0576 -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( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0000 0.0000 -0.0077 0.1353 0.0000 0.0000 0.0000 0.0000 0.0000 0.3379 0.0137 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 -0.0184 0.6062 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 74. (0.00000) RY*( 9) B 9 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.75%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 76. (0.00156) RY*( 1) N 10 s( 0.71%)p99.99( 92.49%)d 9.51( 6.80%) 0.0000 -0.0249 0.0787 -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( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1928 0.0000 0.0000 0.0051 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3791 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 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( 41.91%)d 1.39( 58.09%) 84. (0.00001) RY*( 9) N 10 s( 13.23%)p 0.55( 7.21%)d 6.01( 79.56%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.80( 94.65%) 86. (0.00156) RY*( 1) N 11 s( 0.71%)p99.99( 92.49%)d 9.51( 6.80%) 0.0000 -0.0249 0.0787 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2258 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( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1928 0.0044 0.0297 -0.0025 -0.0171 0.0000 0.0000 -0.3283 0.0000 0.0000 0.1896 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 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( 41.91%)d 1.39( 58.09%) 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%)d17.99( 94.70%) 96. (0.00156) RY*( 1) N 12 s( 0.71%)p99.99( 92.49%)d 9.51( 6.80%) 0.0000 -0.0249 0.0787 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2258 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( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1928 -0.0044 -0.0297 -0.0025 -0.0171 0.0000 0.0000 0.3283 0.0000 0.0000 0.1896 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 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( 41.91%)d 1.39( 58.09%) 104. (0.00001) RY*( 9) N 12 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 105. (0.00001) RY*(10) N 12 s( 5.26%)p 0.01( 0.03%)d17.99( 94.70%) 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 -0.0256 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 107. (0.00614) BD*( 1) H 2 - B 9 ( 45.97%) 0.6780* H 2 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( 62.47%)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 108. (0.01234) BD*( 1) H 3 - N 12 ( 71.92%) 0.8481* H 3 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 109. (0.00614) BD*( 1) H 4 - B 7 ( 45.97%) 0.6780* H 4 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( 62.47%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6841 -0.0233 -0.3949 0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 110. (0.01234) BD*( 1) H 5 - N 10 ( 71.92%) 0.8481* H 5 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 111. (0.00614) BD*( 1) H 6 - B 8 ( 45.97%) 0.6780* H 6 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( 62.47%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6841 0.0233 -0.3949 0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 112. (0.01540) 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 -0.5588 0.0174 -0.0032 -0.7259 -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. (0.01540) BD*( 1) B 7 - N 12 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0224 -0.0360 -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 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 114. (0.17643) BD*( 2) B 7 - N 12 ( 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 0.0096 -0.0607 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 115. (0.01540) 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 0.5588 -0.0174 0.0032 -0.7259 -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. (0.17643) BD*( 2) B 8 - N 10 ( 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 -0.0573 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 117. (0.01540) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.0224 0.0360 -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 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 118. (0.01540) 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 -0.5588 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 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 119. (0.17643) 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. (0.01540) 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 0.5588 -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 0.6462 -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 ( 1) B 7 - N 12 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 9. BD ( 2) B 7 - N 12 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 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 ( 2) B 8 - N 10 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 11 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 13. BD ( 1) B 9 - N 11 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 14. BD ( 2) B 9 - N 11 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 114. BD*( 2) B 7 - N 12 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 10 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 90.0 31.4 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 / 56. RY*( 1) B 8 0.90 1.53 0.033 1. BD ( 1) H 1 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) H 1 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 11 /117. BD*( 1) B 8 - N 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 11 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 2. BD ( 1) H 2 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 2. BD ( 1) H 2 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 2. BD ( 1) H 2 - B 9 /113. BD*( 1) B 7 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - B 9 /117. BD*( 1) B 8 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 3. BD ( 1) H 3 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 3. BD ( 1) H 3 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 12 /113. BD*( 1) B 7 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 4. BD ( 1) H 4 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 4. BD ( 1) H 4 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 4. BD ( 1) H 4 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 4. BD ( 1) H 4 - B 7 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 5. BD ( 1) H 5 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 5. BD ( 1) H 5 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 5. BD ( 1) H 5 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 10 /113. BD*( 1) B 7 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 10 /117. BD*( 1) B 8 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 6. BD ( 1) H 6 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 6. BD ( 1) H 6 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 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 /108. BD*( 1) H 3 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /110. BD*( 1) H 5 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.01 1.19 0.069 7. BD ( 1) B 7 - N 10 /117. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) B 7 - N 12 /107. BD*( 1) H 2 - B 9 1.52 1.20 0.038 8. BD ( 1) B 7 - N 12 /108. BD*( 1) H 3 - N 12 1.65 1.18 0.039 8. BD ( 1) B 7 - N 12 /110. BD*( 1) H 5 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 /120. BD*( 1) B 9 - N 12 5.01 1.19 0.069 9. BD ( 2) B 7 - N 12 / 31. RY*( 2) H 3 0.74 2.54 0.040 9. BD ( 2) B 7 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) B 7 - N 12 / 72. RY*( 7) B 9 1.17 1.08 0.033 9. BD ( 2) B 7 - N 12 /114. BD*( 2) B 7 - N 12 0.72 0.33 0.014 9. BD ( 2) B 7 - N 12 /119. BD*( 2) B 9 - N 11 37.57 0.33 0.100 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 /106. BD*( 1) H 1 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /109. BD*( 1) H 4 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - N 10 1.65 1.18 0.039 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.01 1.19 0.069 10. BD ( 1) B 8 - N 10 /113. BD*( 1) B 7 - N 12 0.63 1.19 0.025 11. BD ( 2) B 8 - N 10 / 39. RY*( 2) H 5 0.74 2.54 0.040 11. BD ( 2) B 8 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 10 / 52. RY*( 7) B 7 1.17 1.08 0.033 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 12 37.57 0.33 0.100 11. BD ( 2) B 8 - N 10 /116. BD*( 2) B 8 - N 10 0.72 0.33 0.014 12. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 11 /106. BD*( 1) H 1 - N 11 1.65 1.18 0.039 12. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - N 10 1.89 1.18 0.042 12. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.01 1.19 0.069 12. BD ( 1) B 8 - N 11 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /106. BD*( 1) H 1 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /108. BD*( 1) H 3 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /111. BD*( 1) H 6 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /117. BD*( 1) B 8 - N 11 5.01 1.19 0.069 14. BD ( 2) B 9 - N 11 / 23. RY*( 2) H 1 0.74 2.54 0.040 14. BD ( 2) B 9 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 14. BD ( 2) B 9 - N 11 / 62. RY*( 7) B 8 1.17 1.08 0.033 14. BD ( 2) B 9 - N 11 /116. BD*( 2) B 8 - 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 / 47. RY*( 2) B 7 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - N 11 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - N 12 1.65 1.18 0.039 15. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - B 7 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /113. BD*( 1) B 7 - N 12 5.01 1.19 0.069 16. CR ( 1) B 7 /108. BD*( 1) H 3 - N 12 0.95 7.14 0.074 16. CR ( 1) B 7 /110. BD*( 1) H 5 - N 10 0.95 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 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /106. BD*( 1) H 1 - N 11 0.95 7.14 0.074 17. CR ( 1) B 8 /110. BD*( 1) H 5 - N 10 0.95 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 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /106. BD*( 1) H 1 - N 11 0.95 7.14 0.074 18. CR ( 1) B 9 /108. BD*( 1) H 3 - N 12 0.95 7.14 0.074 18. CR ( 1) B 9 /113. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 11 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 / 57. RY*( 2) B 8 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 /117. BD*( 1) B 8 - 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 / 47. RY*( 2) B 7 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 /113. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 12 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 12 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 10 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 10 / 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 - N 11 1.98494 -0.61485 115(v),120(v),117(g),118(g) 56(v),66(v) 2. BD ( 1) H 2 - B 9 1.98670 -0.40388 113(v),117(v),86(v),96(v) 3. BD ( 1) H 3 - N 12 1.98494 -0.61485 112(v),118(v),113(g),120(g) 46(v),66(v) 4. BD ( 1) H 4 - B 7 1.98670 -0.40388 115(v),120(v),76(v),96(v) 5. BD ( 1) H 5 - N 10 1.98494 -0.61485 113(v),117(v),112(g),115(g) 46(v),56(v) 6. BD ( 1) H 6 - B 8 1.98670 -0.40388 112(v),118(v),76(v),86(v) 7. BD ( 1) B 7 - N 10 1.98437 -0.68876 115(g),108(v),110(g),111(v) 57(v),117(v) 8. BD ( 1) B 7 - N 12 1.98437 -0.68876 120(g),110(v),108(g),107(v) 67(v),118(v) 9. BD ( 2) B 7 - N 12 1.82089 -0.27142 119(v),72(v),68(v),31(v) 114(g) 10. BD ( 1) B 8 - N 10 1.98437 -0.68876 112(g),106(v),110(g),109(v) 47(v),113(v) 11. BD ( 2) B 8 - N 10 1.82089 -0.27142 114(v),52(v),48(v),39(v) 116(g) 12. BD ( 1) B 8 - N 11 1.98437 -0.68876 118(g),110(v),106(g),107(v) 67(v),120(v) 13. BD ( 1) B 9 - N 11 1.98437 -0.68876 117(g),108(v),106(g),111(v) 57(v),115(v) 14. BD ( 2) B 9 - N 11 1.82089 -0.27142 116(v),62(v),58(v),23(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98437 -0.68876 113(g),106(v),108(g),109(v) 47(v),112(v) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),120(v),108(v),110(v) 17. CR ( 1) B 8 1.99917 -6.65246 112(v),118(v),106(v),110(v) 18. CR ( 1) B 9 1.99917 -6.65246 113(v),117(v),106(v),108(v) 19. CR ( 1) N 10 1.99943 -14.13094 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13094 57(v),67(v),117(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13094 47(v),67(v),113(g),120(g) 22. RY*( 1) H 1 0.00102 0.69906 23. RY*( 2) H 1 0.00039 2.26812 24. RY*( 3) H 1 0.00035 2.51068 25. RY*( 4) H 1 0.00001 3.01251 26. RY*( 1) H 2 0.00025 0.73516 27. RY*( 2) H 2 0.00001 2.39942 28. RY*( 3) H 2 0.00001 2.96269 29. RY*( 4) H 2 0.00001 2.22592 30. RY*( 1) H 3 0.00102 0.69906 31. RY*( 2) H 3 0.00039 2.26812 32. RY*( 3) H 3 0.00035 2.51068 33. RY*( 4) H 3 0.00001 3.01251 34. RY*( 1) H 4 0.00025 0.73516 35. RY*( 2) H 4 0.00001 2.82196 36. RY*( 3) H 4 0.00001 2.54015 37. RY*( 4) H 4 0.00001 2.22592 38. RY*( 1) H 5 0.00102 0.69906 39. RY*( 2) H 5 0.00039 2.26812 40. RY*( 3) H 5 0.00035 2.51068 41. RY*( 4) H 5 0.00001 3.01251 42. RY*( 1) H 6 0.00025 0.73516 43. RY*( 2) H 6 0.00001 2.82196 44. RY*( 3) H 6 0.00001 2.54015 45. RY*( 4) H 6 0.00001 2.22592 46. RY*( 1) B 7 0.00332 0.91857 47. RY*( 2) B 7 0.00273 0.42622 48. RY*( 3) B 7 0.00202 1.57577 49. RY*( 4) B 7 0.00072 0.92314 50. RY*( 5) B 7 0.00042 2.00899 51. RY*( 6) B 7 0.00021 2.78015 52. RY*( 7) B 7 0.00012 0.81073 53. RY*( 8) B 7 0.00000 2.16636 54. RY*( 9) B 7 0.00000 1.14383 55. RY*( 10) B 7 0.00001 1.89130 56. RY*( 1) B 8 0.00332 0.91857 57. RY*( 2) B 8 0.00273 0.42622 58. RY*( 3) B 8 0.00202 1.57577 59. RY*( 4) B 8 0.00072 0.92314 60. RY*( 5) B 8 0.00042 2.00899 61. RY*( 6) B 8 0.00021 2.78015 62. RY*( 7) B 8 0.00012 0.81073 63. RY*( 8) B 8 0.00000 2.16636 64. RY*( 9) B 8 0.00000 1.14383 65. RY*( 10) B 8 0.00001 1.89130 66. RY*( 1) B 9 0.00332 0.91857 67. RY*( 2) B 9 0.00273 0.42622 68. RY*( 3) B 9 0.00202 1.57577 69. RY*( 4) B 9 0.00072 0.92314 70. RY*( 5) B 9 0.00042 2.00899 71. RY*( 6) B 9 0.00021 2.78015 72. RY*( 7) B 9 0.00012 0.81073 73. RY*( 8) B 9 0.00000 1.14383 74. RY*( 9) B 9 0.00000 2.16872 75. RY*( 10) B 9 0.00001 1.88894 76. RY*( 1) N 10 0.00156 1.47222 77. RY*( 2) N 10 0.00095 1.19036 78. RY*( 3) N 10 0.00010 2.12687 79. RY*( 4) N 10 0.00009 1.25286 80. RY*( 5) N 10 0.00004 1.98330 81. RY*( 6) N 10 0.00003 2.50508 82. RY*( 7) N 10 0.00002 3.43811 83. RY*( 8) N 10 0.00000 1.51115 84. RY*( 9) N 10 0.00001 2.49543 85. RY*( 10) N 10 0.00001 2.22099 86. RY*( 1) N 11 0.00156 1.47222 87. RY*( 2) N 11 0.00095 1.19036 88. RY*( 3) N 11 0.00010 2.12687 89. RY*( 4) N 11 0.00009 1.25286 90. RY*( 5) N 11 0.00004 1.98330 91. RY*( 6) N 11 0.00003 2.50508 92. RY*( 7) N 11 0.00002 3.44156 93. RY*( 8) N 11 0.00000 1.51115 94. RY*( 9) N 11 0.00001 2.49077 95. RY*( 10) N 11 0.00001 2.22220 96. RY*( 1) N 12 0.00156 1.47222 97. RY*( 2) N 12 0.00095 1.19036 98. RY*( 3) N 12 0.00010 2.12687 99. RY*( 4) N 12 0.00009 1.25286 100. RY*( 5) N 12 0.00004 1.98330 101. RY*( 6) N 12 0.00003 2.50508 102. RY*( 7) N 12 0.00002 3.44156 103. RY*( 8) N 12 0.00000 1.51115 104. RY*( 9) N 12 0.00001 2.49077 105. RY*( 10) N 12 0.00001 2.22220 106. BD*( 1) H 1 - N 11 0.01234 0.49146 107. BD*( 1) H 2 - B 9 0.00614 0.50951 108. BD*( 1) H 3 - N 12 0.01234 0.49146 109. BD*( 1) H 4 - B 7 0.00614 0.50951 110. BD*( 1) H 5 - N 10 0.01234 0.49146 111. BD*( 1) H 6 - B 8 0.00614 0.50951 112. BD*( 1) B 7 - N 10 0.01540 0.50527 113. BD*( 1) B 7 - N 12 0.01540 0.50527 114. BD*( 2) B 7 - N 12 0.17643 0.06323 119(v),116(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01540 0.50527 116. BD*( 2) B 8 - N 10 0.17643 0.06323 114(v),119(v),62(g),58(g) 117. BD*( 1) B 8 - N 11 0.01540 0.50527 118. BD*( 1) B 9 - N 11 0.01540 0.50527 119. BD*( 2) B 9 - N 11 0.17643 0.06323 114(v),116(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01540 0.50527 ------------------------------- Total Lewis 41.27962 ( 98.2848%) Valence non-Lewis 0.67712 ( 1.6122%) Rydberg non-Lewis 0.04326 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-106|SP|RB3LYP|6-31G(d,p)|B3H6N3|JG2710|19-N ov-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity int=ult rafine scf=conver=9||jg2710_borazine_nbo||0,1|H,0,2.095039,-1.209571,0 .|H,0,0.,-2.645942,0.|H,0,-2.095039,-1.209571,0.|H,0,-2.291453,1.32297 1,0.|H,0,0.,2.419142,0.|H,0,2.291453,1.322971,0.|B,0,-1.25646,0.725418 ,0.|B,0,1.25646,0.725418,0.|B,0,0.,-1.450835,0.|N,0,0.,1.409443,0.|N,0 ,1.220613,-0.704722,0.|N,0,-1.220613,-0.704722,0.||Version=EM64W-G09Re vD.01|State=1-A1'|HF=-242.6845991|RMSD=6.486e-010|Dipole=0.,0.,0.|Quad rupole=0.8861876,0.8861876,-1.7723753,0.,0.,0.|PG=D03H [3C2(H1B1.N1H1) ]||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 2 minutes 23.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 15:57:28 2013.