Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Aromatciity/Borazine/Gau-3569.inp" -scrdir="/Users/yf1411/Documents/Aromatciity/Borazine/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 3594. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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: EM64M-G09RevD.01 24-Apr-2013 30-Jan-2014 ****************************************** %chk=Borazine_MO.chk -------------------------------------------- # b3lyp/6-31g(d,p) pop=nbo 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=2,8=2,9=2,10=2,28=1,40=1/1,7; 99/5=1,9=1/99; ------------ Borazine- MO ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.42464 -1.05929 0.00002 H 1.94724 1.43561 0.00003 H -0.29493 2.6293 0.00011 H -2.21691 0.9686 0.00002 H -2.12966 -1.5702 -0.00005 H 0.26968 -2.40404 0.00002 B -1.16793 -0.86101 -0.00002 B 1.32966 -0.58089 0. B -0.16173 1.44181 0.00003 N 0.15714 -1.40061 0.00003 N -1.29167 0.56427 -0.00001 N 1.13453 0.8364 -0.00005 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.424635 -1.059292 0.000021 2 1 0 1.947241 1.435610 0.000025 3 1 0 -0.294927 2.629298 0.000109 4 1 0 -2.216909 0.968596 0.000023 5 1 0 -2.129656 -1.570204 -0.000053 6 1 0 0.269680 -2.404042 0.000021 7 5 0 -1.167929 -0.861013 -0.000015 8 5 0 1.329656 -0.580888 0.000004 9 5 0 -0.161730 1.441812 0.000026 10 7 0 0.157138 -1.400605 0.000028 11 7 0 -1.291673 0.564274 -0.000013 12 7 0 1.134527 0.836399 -0.000047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540166 0.000000 3 H 4.582763 2.540120 0.000000 4 H 5.065201 4.190256 2.540068 0.000000 5 H 4.582859 5.065176 4.582799 2.540299 0.000000 6 H 2.540115 4.190124 5.064908 4.190204 2.540098 7 B 3.598031 3.870240 3.597833 2.108987 1.194935 8 B 1.194927 2.108951 3.597855 3.870274 3.597997 9 B 3.597889 2.108980 1.194933 2.108956 3.597912 10 N 2.293041 3.353891 4.055180 3.353985 2.293074 11 N 4.055479 3.354071 2.292995 1.009722 2.293079 12 N 2.293038 1.009732 2.292995 3.354042 4.055444 6 7 8 9 10 6 H 0.000000 7 B 2.108947 0.000000 8 B 2.108895 2.513245 0.000000 9 B 3.869975 2.513054 2.513075 0.000000 10 N 1.009728 1.430721 1.430641 2.860247 0.000000 11 N 3.353912 1.430649 2.860553 1.430680 2.441271 12 N 3.353866 2.860509 1.430656 1.430667 2.441204 11 12 11 N 0.000000 12 N 2.441413 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.424932 -1.058613 0.000021 2 1 0 1.946839 1.436155 0.000025 3 1 0 -0.295663 2.629215 0.000109 4 1 0 -2.217180 0.967975 0.000023 5 1 0 -2.129216 -1.570800 -0.000053 6 1 0 0.270353 -2.403966 0.000021 7 5 0 -1.167688 -0.861340 -0.000015 8 5 0 1.329819 -0.580516 0.000004 9 5 0 -0.162133 1.441767 0.000026 10 7 0 0.157530 -1.400561 0.000028 11 7 0 -1.291831 0.563912 -0.000013 12 7 0 1.134293 0.836717 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688838 5.2680011 2.6342212 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7436005561 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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. Keep R1 ints in memory in canonical form, NReq=27364700. 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) = -242.684587375 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88852 -0.83513 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43402 -0.43399 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31996 -0.31993 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19643 0.19644 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28705 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42107 0.45497 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50085 0.55302 0.55305 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76397 0.79017 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83803 0.87429 0.88028 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88912 1.02090 1.07218 1.07221 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31030 1.42167 Alpha virt. eigenvalues -- 1.42175 1.49852 1.66269 1.74471 1.74473 Alpha virt. eigenvalues -- 1.80263 1.80269 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93280 1.98903 2.14869 2.14874 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33072 2.33072 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35658 2.37692 2.37694 2.44113 Alpha virt. eigenvalues -- 2.47245 2.49613 2.49619 2.59836 2.59838 Alpha virt. eigenvalues -- 2.71119 2.71122 2.73527 2.90052 2.90055 Alpha virt. eigenvalues -- 2.90130 3.11329 3.14821 3.14823 3.15239 Alpha virt. eigenvalues -- 3.44217 3.44221 3.56572 3.62911 3.62913 Alpha virt. eigenvalues -- 4.02028 4.16614 4.16623 4.31300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779559 -0.003444 -0.000098 0.000008 -0.000098 -0.003446 2 H -0.003444 0.455281 -0.003445 -0.000107 0.000008 -0.000108 3 H -0.000098 -0.003445 0.779603 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455285 -0.003441 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003441 0.779583 -0.003444 6 H -0.003446 -0.000108 0.000008 -0.000107 -0.003444 0.455287 7 B 0.002907 0.000833 0.002907 -0.030033 0.383111 -0.030033 8 B 0.383128 -0.030043 0.002908 0.000833 0.002908 -0.030043 9 B 0.002906 -0.030038 0.383126 -0.030044 0.002907 0.000834 10 N -0.037317 0.002242 -0.000062 0.002241 -0.037330 0.356183 11 N -0.000062 0.002241 -0.037335 0.356187 -0.037334 0.002242 12 N -0.037319 0.356191 -0.037330 0.002240 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.383128 0.002906 -0.037317 -0.000062 -0.037319 2 H 0.000833 -0.030043 -0.030038 0.002242 0.002241 0.356191 3 H 0.002907 0.002908 0.383126 -0.000062 -0.037335 -0.037330 4 H -0.030033 0.000833 -0.030044 0.002241 0.356187 0.002240 5 H 0.383111 0.002908 0.002907 -0.037330 -0.037334 -0.000062 6 H -0.030033 -0.030043 0.000834 0.356183 0.002242 0.002242 7 B 3.477536 -0.009059 -0.009063 0.460171 0.460141 -0.017042 8 B -0.009059 3.477690 -0.009048 0.460212 -0.017055 0.460181 9 B -0.009063 -0.009048 3.477632 -0.017054 0.460175 0.460202 10 N 0.460171 0.460212 -0.017054 6.335125 -0.026603 -0.026638 11 N 0.460141 -0.017055 0.460175 -0.026603 6.335190 -0.026597 12 N -0.017042 0.460181 0.460202 -0.026638 -0.026597 6.335032 Mulliken charges: 1 1 H -0.086723 2 H 0.250390 3 H -0.086738 4 H 0.250383 5 H -0.086710 6 H 0.250386 7 B 0.307621 8 B 0.307387 9 B 0.307464 10 N -0.471171 11 N -0.471189 12 N -0.471099 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220910 8 B 0.220664 9 B 0.220726 10 N -0.220785 11 N -0.220806 12 N -0.220710 Electronic spatial extent (au): = 476.2604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2426 YY= -33.2444 ZZ= -36.8213 XY= 0.0003 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1935 YY= 1.1917 ZZ= -2.3852 XY= 0.0003 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7446 YYY= -13.5862 ZZZ= 0.0000 XYY= 4.7438 XXY= 13.5876 XXZ= 0.0006 XZZ= -0.0003 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8843 YYYY= -303.8601 ZZZZ= -36.6048 XXXY= 0.0002 XXXZ= -0.0005 YYYX= 0.0012 YYYZ= -0.0013 ZZZX= -0.0001 ZZZY= -0.0002 XXYY= -101.2880 XXZZ= -61.7579 YYZZ= -61.7520 XXYZ= 0.0005 YYXZ= 0.0002 ZZXY= 0.0002 N-N= 1.977436005561D+02 E-N=-9.594896329643D+02 KE= 2.403797612814D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine- MO 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 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00035 2.87301 4 H 1 py Ryd( 2p) 0.00007 2.48974 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16530 7 H 2 S Ryd( 2S) 0.00101 0.62898 8 H 2 px Ryd( 2p) 0.00047 2.88762 9 H 2 py Ryd( 2p) 0.00042 2.71581 10 H 2 pz Ryd( 2p) 0.00039 2.26811 11 H 3 S Val( 1S) 1.07586 0.01001 12 H 3 S Ryd( 2S) 0.00025 0.73748 13 H 3 px Ryd( 2p) 0.00001 2.40655 14 H 3 py Ryd( 2p) 0.00041 2.95621 15 H 3 pz Ryd( 2p) 0.00001 2.22600 16 H 4 S Val( 1S) 0.56574 0.16530 17 H 4 S Ryd( 2S) 0.00101 0.62897 18 H 4 px Ryd( 2p) 0.00050 2.99959 19 H 4 py Ryd( 2p) 0.00038 2.60386 20 H 4 pz Ryd( 2p) 0.00039 2.26812 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) 0.00027 2.76452 24 H 5 py Ryd( 2p) 0.00015 2.59821 25 H 5 pz Ryd( 2p) 0.00001 2.22598 26 H 6 S Val( 1S) 0.56574 0.16530 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00035 2.51795 29 H 6 py Ryd( 2p) 0.00053 3.08554 30 H 6 pz Ryd( 2p) 0.00039 2.26812 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62941 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77016 34 B 7 S Ryd( 4S) 0.00018 3.14039 35 B 7 px Val( 2p) 0.66100 0.19678 36 B 7 px Ryd( 3p) 0.00382 0.56100 37 B 7 py Val( 2p) 0.57808 0.19443 38 B 7 py Ryd( 3p) 0.00429 0.51011 39 B 7 pz Val( 2p) 0.37014 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44324 41 B 7 dxy Ryd( 3d) 0.00141 2.23733 42 B 7 dxz Ryd( 3d) 0.00078 1.53324 43 B 7 dyz Ryd( 3d) 0.00096 1.55443 44 B 7 dx2y2 Ryd( 3d) 0.00186 2.04941 45 B 7 dz2 Ryd( 3d) 0.00050 1.90433 46 B 8 S Cor( 1S) 1.99917 -6.65182 47 B 8 S Val( 2S) 0.62939 0.07003 48 B 8 S Ryd( 3S) 0.00092 0.77018 49 B 8 S Ryd( 4S) 0.00018 3.14026 50 B 8 px Val( 2p) 0.71512 0.19835 51 B 8 px Ryd( 3p) 0.00351 0.59416 52 B 8 py Val( 2p) 0.52400 0.19288 53 B 8 py Ryd( 3p) 0.00460 0.47685 54 B 8 pz Val( 2p) 0.37017 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44325 56 B 8 dxy Ryd( 3d) 0.00161 2.15203 57 B 8 dxz Ryd( 3d) 0.00066 1.51948 58 B 8 dyz Ryd( 3d) 0.00108 1.56824 59 B 8 dx2y2 Ryd( 3d) 0.00166 2.13481 60 B 8 dz2 Ryd( 3d) 0.00050 1.90435 61 B 9 S Cor( 1S) 1.99917 -6.65183 62 B 9 S Val( 2S) 0.62938 0.07002 63 B 9 S Ryd( 3S) 0.00092 0.77017 64 B 9 S Ryd( 4S) 0.00018 3.14034 65 B 9 px Val( 2p) 0.48251 0.19172 66 B 9 px Ryd( 3p) 0.00484 0.45139 67 B 9 py Val( 2p) 0.75660 0.19950 68 B 9 py Ryd( 3p) 0.00327 0.61968 69 B 9 pz Val( 2p) 0.37017 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44321 71 B 9 dxy Ryd( 3d) 0.00188 2.04086 72 B 9 dxz Ryd( 3d) 0.00117 1.57885 73 B 9 dyz Ryd( 3d) 0.00057 1.50883 74 B 9 dx2y2 Ryd( 3d) 0.00139 2.24596 75 B 9 dz2 Ryd( 3d) 0.00050 1.90432 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38326 -0.58957 78 N 10 S Ryd( 3S) 0.00034 1.59054 79 N 10 S Ryd( 4S) 0.00002 3.78964 80 N 10 px Val( 2p) 1.60027 -0.28093 81 N 10 px Ryd( 3p) 0.00096 1.15613 82 N 10 py Val( 2p) 1.48762 -0.22404 83 N 10 py Ryd( 3p) 0.00236 1.27938 84 N 10 pz Val( 2p) 1.62705 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82007 86 N 10 dxy Ryd( 3d) 0.00016 2.55094 87 N 10 dxz Ryd( 3d) 0.00004 1.98282 88 N 10 dyz Ryd( 3d) 0.00007 1.94446 89 N 10 dx2y2 Ryd( 3d) 0.00038 2.72217 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38325 -0.58957 93 N 11 S Ryd( 3S) 0.00034 1.59031 94 N 11 S Ryd( 4S) 0.00002 3.78989 95 N 11 px Val( 2p) 1.50469 -0.23266 96 N 11 px Ryd( 3p) 0.00215 1.26071 97 N 11 py Val( 2p) 1.58322 -0.27231 98 N 11 py Ryd( 3p) 0.00117 1.17476 99 N 11 pz Val( 2p) 1.62704 -0.22312 100 N 11 pz Ryd( 3p) 0.00006 0.82006 101 N 11 dxy Ryd( 3d) 0.00028 2.64378 102 N 11 dxz Ryd( 3d) 0.00007 1.95028 103 N 11 dyz Ryd( 3d) 0.00005 1.97701 104 N 11 dx2y2 Ryd( 3d) 0.00026 2.62934 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) 1.38324 -0.58957 108 N 12 S Ryd( 3S) 0.00034 1.59078 109 N 12 S Ryd( 4S) 0.00002 3.78946 110 N 12 px Val( 2p) 1.52691 -0.24389 111 N 12 px Ryd( 3p) 0.00187 1.23643 112 N 12 py Val( 2p) 1.56100 -0.26109 113 N 12 py Ryd( 3p) 0.00145 1.19910 114 N 12 pz Val( 2p) 1.62704 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82005 116 N 12 dxy Ryd( 3d) 0.00037 2.71495 117 N 12 dxz Ryd( 3d) 0.00006 1.95785 118 N 12 dyz Ryd( 3d) 0.00005 1.96945 119 N 12 dx2y2 Ryd( 3d) 0.00016 2.55817 120 N 12 dz2 Ryd( 3d) 0.00040 2.36138 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 0.43199 0.00000 0.56573 0.00228 0.56801 H 3 -0.07655 0.00000 1.07586 0.00069 1.07655 H 4 0.43198 0.00000 0.56574 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56574 0.00228 0.56802 B 7 0.74700 1.99917 2.23862 0.01520 4.25300 B 8 0.74695 1.99917 2.23868 0.01521 4.25305 B 9 0.74696 1.99917 2.23866 0.01521 4.25304 N 10 -1.10241 1.99943 6.09821 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10240 1.99943 6.09819 0.00478 8.10240 ======================================================================= * 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 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28396 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 8 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0176 0.0077 0.0000 ( 45.97%) 0.6780* B 8 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7239 -0.0247 -0.3160 0.0108 0.0000 0.0000 -0.0173 0.0000 0.0000 0.0161 -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 -0.0238 -0.0175 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 0.7067 0.0105 0.5214 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -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 0.0021 -0.0191 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 -0.0883 0.0030 0.7849 -0.0267 0.0000 0.0000 -0.0052 0.0000 0.0000 -0.0230 -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 -0.0271 0.0118 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 0.8049 0.0120 -0.3514 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 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 0.0154 0.0114 0.0000 ( 45.97%) 0.6780* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6356 0.0216 -0.4689 0.0160 0.0000 0.0000 0.0226 0.0000 0.0000 0.0070 -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 0.0033 -0.0293 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 -0.0981 -0.0015 0.8728 0.0130 0.0000 0.0000 0.0027 0.0000 0.0000 0.0119 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 -0.7654 -0.0271 0.3096 0.0510 0.0000 0.0000 0.0290 0.0000 0.0000 -0.0347 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 0.7404 -0.0019 -0.2567 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0055 0.0085 8. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0700 0.0408 -0.8227 -0.0410 0.0000 0.0000 0.0044 0.0000 0.0000 0.0450 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 -0.0267 0.0145 0.7832 -0.0065 0.0000 0.0000 0.0007 0.0000 0.0000 0.0072 0.0085 9. (1.82090) BD ( 2) B 7 - N 11 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0028 0.0613 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 0.0040 -0.0023 0.0000 0.0000 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 -0.6775 -0.0151 -0.4719 -0.0558 0.0000 0.0000 0.0412 0.0000 0.0000 0.0187 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6649 0.0017 0.4148 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0030 -0.0085 11. (1.82093) 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 -0.0545 -0.0283 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 0.0000 0.0046 0.0000 0.0000 12. (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 0.1145 -0.0307 -0.8177 -0.0490 0.0000 0.0000 0.0155 0.0000 0.0000 0.0425 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 -0.1479 -0.0127 0.7696 -0.0095 0.0000 0.0000 0.0025 0.0000 0.0000 0.0068 0.0085 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 -0.6509 -0.0578 -0.5080 0.0020 0.0000 0.0000 0.0445 0.0000 0.0000 0.0078 -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 0.5926 -0.0146 0.5128 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 14. (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 -0.7474 -0.0559 0.3507 -0.0148 0.0001 0.0000 0.0367 0.0000 0.0000 -0.0263 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 0.6917 -0.0129 -0.3684 -0.0094 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0042 0.0085 15. (1.82091) BD ( 2) B 9 - N 12 ( 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 -0.0001 0.0000 0.9976 -0.0315 0.0000 0.0517 -0.0331 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 -0.0040 -0.0023 0.0000 0.0000 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 -0.0002 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. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0319 -0.0139 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.13%)p99.99( 99.87%) 24. (0.00001) RY*( 3) H 1 s( 0.03%)p99.99( 99.97%) 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 0.0961 0.0710 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 -0.0001 -0.5937 0.8047 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.94( 98.48%) 30. (0.00025) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0038 0.0345 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 -0.1096 0.0478 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 0.4002 0.9164 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.92( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0279 -0.0206 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.10%)p99.99( 99.90%) 40. (0.00001) RY*( 3) H 5 s( 0.06%)p99.99( 99.94%) 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 0.0133 -0.1188 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 0.9937 0.1117 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.95( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0130 0.0299 0.0324 0.7198 0.0239 0.5305 0.0000 0.0000 0.4224 0.0000 0.0000 0.1304 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0001 0.0486 -0.5913 -0.0658 0.8022 0.0000 0.0000 0.0041 -0.0001 0.0001 -0.0128 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0476 0.0168 0.0000 -0.5854 0.8092 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.01%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0053 0.0239 -0.1377 0.0177 -0.1015 0.0000 0.0000 0.3047 0.0000 0.0000 0.0945 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 0.0003 -0.0002 0.0342 0.0107 -0.0464 -0.0147 0.0000 0.0000 0.2947 0.0000 0.0000 -0.9537 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1353 0.9213 -0.0062 0.1090 -0.0046 0.0804 0.0000 0.0000 -0.3230 0.0000 0.0000 -0.0999 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7956 0.0000 0.4985 0.3442 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( 36.82%)d 1.72( 63.18%) 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 0.0299 -0.0369 -0.8196 0.0162 0.3574 0.0000 0.0000 -0.3243 0.0000 0.0001 0.3006 -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 -0.0328 0.3984 -0.0750 0.9135 0.0000 -0.0001 -0.0093 0.0000 0.0000 -0.0098 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 0.0001 0.0000 0.0000 0.0476 -0.0158 0.0000 0.4081 0.9116 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 -0.0272 0.1570 0.0119 -0.0685 0.0000 0.0000 -0.2338 0.0000 0.0000 0.2168 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 -0.0001 0.0001 0.0231 0.0073 0.0528 0.0167 0.0000 0.0000 0.6786 0.0000 0.0000 0.7320 0.0001 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 0.0071 -0.1240 -0.0031 0.0541 0.0000 -0.0002 0.2478 0.0001 0.0000 -0.2298 0.0135 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0026 0.7958 0.0000 -0.5475 0.2587 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( 36.80%)d 1.72( 63.20%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0132 0.0299 0.0045 0.1003 -0.0401 -0.8885 0.0000 0.0000 -0.0981 0.0000 0.0000 -0.4310 -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 -0.0813 0.9903 -0.0091 0.1117 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0032 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 -0.0001 0.9935 0.1024 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 0.0055 0.0033 -0.0191 -0.0295 0.1701 0.0000 0.0001 -0.0709 0.0000 0.0000 -0.3108 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 0.0001 0.0000 0.0573 0.0180 0.0064 0.0021 0.0000 0.0000 0.9733 0.0001 0.0000 -0.2216 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1350 0.9214 -0.0009 0.0151 0.0077 -0.1345 0.0000 -0.0004 0.0751 0.0000 0.0001 0.3296 0.0137 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.29%)d 0.58( 36.71%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0001 0.0025 0.7955 0.0000 0.0495 -0.6039 0.0001 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.83%)d 1.71( 63.17%) 74. (0.00000) RY*( 9) B 9 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.74%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.43( 0.25%)d99.99( 99.57%) 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 0.0004 0.1074 -0.0039 -0.9557 0.0000 0.0000 0.0579 0.0000 0.0000 0.2541 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 -0.0001 0.0009 0.9890 0.0001 0.1111 0.0000 0.0000 -0.0954 0.0000 0.0000 0.0217 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.13%)p 0.00( 0.12%)d 0.23( 18.75%) 0.0000 -0.0044 0.8799 0.1927 0.0006 0.0038 -0.0050 -0.0340 0.0000 0.0000 -0.0846 0.0000 0.0000 -0.3698 -0.2087 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.07%)d 0.72( 41.93%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.24%)p 0.00( 0.01%)d 0.01( 0.75%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.93%)d 1.39( 58.07%) 84. (0.00001) RY*( 9) N 10 s( 13.67%)p 0.53( 7.31%)d 5.78( 79.03%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.78( 94.64%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.49( 6.80%) 0.0000 -0.0249 0.0788 -0.0182 -0.0036 -0.8813 0.0016 0.3849 0.0000 0.0000 0.1912 0.0000 0.0000 -0.1772 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 -0.0004 -0.3983 -0.0009 -0.9120 0.0000 0.0000 0.0666 0.0000 0.0000 0.0717 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8799 0.1928 -0.0046 -0.0313 0.0020 0.0138 0.0000 0.0000 -0.2781 0.0000 0.0000 0.2579 -0.2085 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.15%)d 0.72( 41.85%) 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( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.85%)d 1.39( 58.15%) 94. (0.00001) RY*( 9) N 11 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 95. (0.00001) RY*(10) N 11 s( 5.28%)p 0.01( 0.03%)d17.94( 94.69%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0031 0.7739 0.0023 0.5709 0.0000 0.0000 -0.2490 0.0000 0.0000 -0.0769 -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 0.0002 -0.0001 0.0006 0.5907 -0.0008 -0.8009 0.0000 0.0000 -0.0289 0.0000 0.0000 0.0935 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8800 0.1928 0.0041 0.0274 0.0030 0.0203 0.0000 0.0000 0.3623 0.0000 0.0000 0.1118 -0.2085 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.11%)d 0.72( 41.89%) 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( 0.10%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.89%)d 1.39( 58.11%) 104. (0.00001) RY*( 9) N 12 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.48%) 105. (0.00001) RY*(10) N 12 s( 5.23%)p 0.01( 0.03%)d18.10( 94.73%) 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 0.0176 -0.0077 0.0000 ( 54.03%) -0.7351* B 8 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7239 0.0247 0.3160 -0.0108 0.0000 0.0000 0.0173 0.0000 0.0000 -0.0161 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 -0.0238 -0.0175 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 0.7067 0.0105 0.5214 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0036 -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 -0.0021 0.0191 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 0.0883 -0.0030 -0.7849 0.0267 0.0000 0.0000 0.0052 0.0000 0.0000 0.0230 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 -0.0271 0.0118 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 0.8049 0.0120 -0.3514 -0.0052 0.0000 0.0000 0.0089 0.0000 0.0000 -0.0083 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 -0.0154 -0.0114 0.0000 ( 54.03%) -0.7351* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6356 -0.0216 0.4689 -0.0160 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0070 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 0.0033 -0.0293 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 -0.0981 -0.0015 0.8728 0.0130 0.0000 0.0000 0.0027 0.0000 0.0000 0.0119 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 -0.7654 -0.0271 0.3096 0.0510 0.0000 0.0000 0.0290 0.0000 0.0000 -0.0347 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 0.7404 -0.0019 -0.2567 0.0158 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0055 0.0085 113. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0700 0.0408 -0.8227 -0.0410 0.0000 0.0000 0.0044 0.0000 0.0000 0.0450 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 -0.0267 0.0145 0.7832 -0.0065 0.0000 0.0000 0.0007 0.0000 0.0000 0.0072 0.0085 114. (0.17640) BD*( 2) B 7 - N 11 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0028 0.0613 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 0.0040 -0.0023 0.0000 0.0000 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 -0.6775 -0.0151 -0.4719 -0.0558 0.0000 0.0000 0.0412 0.0000 0.0000 0.0187 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6649 0.0017 0.4148 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0030 -0.0085 116. (0.17641) 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 -0.0545 -0.0283 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 0.0000 0.0046 0.0000 0.0000 117. (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 0.1145 -0.0307 -0.8177 -0.0490 0.0000 0.0000 0.0155 0.0000 0.0000 0.0425 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 -0.1479 -0.0127 0.7696 -0.0095 0.0000 0.0000 0.0025 0.0000 0.0000 0.0068 0.0085 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 -0.6509 -0.0578 -0.5080 0.0020 0.0000 0.0000 0.0445 0.0000 0.0000 0.0078 -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 0.5926 -0.0146 0.5128 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0012 -0.0085 119. (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 -0.7474 -0.0559 0.3507 -0.0148 0.0001 0.0000 0.0367 0.0000 0.0000 -0.0263 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 0.6917 -0.0129 -0.3684 -0.0094 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0042 0.0085 120. (0.17642) BD*( 2) B 9 - N 12 ( 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 -0.0001 0.0000 0.9976 -0.0315 0.0000 0.0517 -0.0331 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 -0.0040 -0.0023 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 337.9 90.0 335.5 2.3 90.0 161.9 4.1 8. BD ( 1) B 7 - N 11 90.0 95.0 90.0 97.3 2.3 90.0 270.9 4.1 9. BD ( 2) B 7 - N 11 90.0 95.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 10 90.0 215.0 90.0 217.3 2.3 90.0 30.9 4.1 11. BD ( 2) B 8 - N 10 90.0 215.0 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 12 90.0 97.9 90.0 95.5 2.3 90.0 281.9 4.1 13. BD ( 1) B 9 - N 11 90.0 217.8 90.0 215.5 2.3 90.0 41.9 4.1 14. BD ( 1) B 9 - N 12 90.0 335.0 90.0 337.3 2.3 90.0 150.9 4.1 15. BD ( 2) B 9 - N 12 90.0 335.0 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) B 7 - N 11 90.0 95.0 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 10 90.0 215.0 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 335.0 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 /119. 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 /117. 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 /119. 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 /113. BD*( 1) B 7 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - B 9 /117. 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 /113. 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 /119. 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 /113. 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 /117. 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 1.64 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 /117. BD*( 1) B 8 - N 12 0.63 1.19 0.025 8. BD ( 1) B 7 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 8. BD ( 1) B 7 - N 11 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 8. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 11 1.65 1.18 0.039 8. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 8. BD ( 1) B 7 - N 11 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 9. BD ( 2) B 7 - N 11 / 35. RY*( 2) H 4 0.74 2.54 0.040 9. BD ( 2) B 7 - N 11 / 68. RY*( 3) B 9 0.95 1.85 0.039 9. BD ( 2) B 7 - N 11 / 72. RY*( 7) B 9 1.18 1.08 0.033 9. BD ( 2) B 7 - N 11 /114. BD*( 2) B 7 - N 11 0.72 0.33 0.014 9. BD ( 2) B 7 - N 11 /120. BD*( 2) B 9 - N 12 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 /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 /113. BD*( 1) B 7 - N 11 0.63 1.19 0.025 11. BD ( 2) B 8 - N 10 / 43. RY*( 2) H 6 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 1.18 1.08 0.033 11. BD ( 2) B 8 - N 10 /114. BD*( 2) B 7 - N 11 37.56 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 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 12. BD ( 1) B 8 - N 12 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 12. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 12. BD ( 1) B 8 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 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 1.64 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 0.64 1.19 0.025 13. BD ( 1) B 9 - N 11 /113. BD*( 1) B 7 - N 11 5.00 1.19 0.069 14. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 14. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /117. BD*( 1) B 8 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 58. RY*( 3) B 8 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 62. RY*( 7) B 8 1.18 1.08 0.033 15. BD ( 2) B 9 - N 12 /116. BD*( 2) B 8 - N 10 37.57 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 11 0.95 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 /119. 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 /113. BD*( 1) B 7 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /117. 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 /113. 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 /117. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 11 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 11 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 10 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 10 / 62. RY*( 7) B 8 1.61 0.75 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 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 -0.40394 112(v),119(v),76(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61482 118(v),115(v),119(g),117(g) 66(v),56(v) 3. BD ( 1) H 3 - B 9 1.98670 -0.40392 117(v),113(v),86(v),96(v) 4. BD ( 1) H 4 - N 11 1.98495 -0.61483 119(v),112(v),113(g),118(g) 46(v),66(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40394 118(v),115(v),86(v),76(v) 6. BD ( 1) H 6 - N 10 1.98495 -0.61480 117(v),113(v),115(g),112(g) 46(v),56(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68868 115(g),109(v),111(g),106(v) 57(v),117(v) 8. BD ( 1) B 7 - N 11 1.98438 -0.68871 118(g),111(v),109(g),108(v) 67(v),119(v) 9. BD ( 2) B 7 - N 11 1.82090 -0.27139 120(v),72(v),68(v),35(v) 114(g) 10. BD ( 1) B 8 - N 10 1.98438 -0.68873 112(g),107(v),111(g),110(v) 47(v),113(v) 11. BD ( 2) B 8 - N 10 1.82093 -0.27140 114(v),52(v),48(v),43(v) 116(g) 12. BD ( 1) B 8 - N 12 1.98438 -0.68871 119(g),111(v),107(g),108(v) 67(v),118(v) 13. BD ( 1) B 9 - N 11 1.98438 -0.68869 113(g),107(v),109(g),110(v) 47(v),112(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68871 117(g),109(v),107(g),106(v) 57(v),115(v) 15. BD ( 2) B 9 - N 12 1.82091 -0.27139 116(v),62(v),58(v),27(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65247 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65245 112(v),119(v),107(v),111(v) 18. CR ( 1) B 9 1.99917 -6.65246 117(v),113(v),107(v),109(v) 19. CR ( 1) N 10 1.99943 -14.13097 57(v),47(v),115(g),112(g) 20. CR ( 1) N 11 1.99943 -14.13096 47(v),67(v),113(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13097 57(v),67(v),117(g),119(g) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.87279 24. RY*( 3) H 1 0.00001 2.48962 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69908 27. RY*( 2) H 2 0.00039 2.26811 28. RY*( 3) H 2 0.00035 2.51064 29. RY*( 4) H 2 0.00001 3.01244 30. RY*( 1) H 3 0.00025 0.73513 31. RY*( 2) H 3 0.00001 2.40653 32. RY*( 3) H 3 0.00001 2.95589 33. RY*( 4) H 3 0.00001 2.22600 34. RY*( 1) H 4 0.00102 0.69909 35. RY*( 2) H 4 0.00039 2.26812 36. RY*( 3) H 4 0.00035 2.51063 37. RY*( 4) H 4 0.00001 3.01243 38. RY*( 1) H 5 0.00025 0.73513 39. RY*( 2) H 5 0.00001 2.76440 40. RY*( 3) H 5 0.00001 2.59798 41. RY*( 4) H 5 0.00001 2.22598 42. RY*( 1) H 6 0.00102 0.69910 43. RY*( 2) H 6 0.00039 2.26812 44. RY*( 3) H 6 0.00035 2.51068 45. RY*( 4) H 6 0.00001 3.01245 46. RY*( 1) B 7 0.00332 0.91843 47. RY*( 2) B 7 0.00272 0.42621 48. RY*( 3) B 7 0.00202 1.57566 49. RY*( 4) B 7 0.00072 0.92314 50. RY*( 5) B 7 0.00042 2.00894 51. RY*( 6) B 7 0.00021 2.77992 52. RY*( 7) B 7 0.00012 0.80995 53. RY*( 8) B 7 0.00000 2.16681 54. RY*( 9) B 7 0.00000 1.14472 55. RY*( 10) B 7 0.00001 1.89131 56. RY*( 1) B 8 0.00332 0.91848 57. RY*( 2) B 8 0.00272 0.42621 58. RY*( 3) B 8 0.00202 1.57573 59. RY*( 4) B 8 0.00072 0.92291 60. RY*( 5) B 8 0.00042 2.00899 61. RY*( 6) B 8 0.00021 2.78025 62. RY*( 7) B 8 0.00012 0.80967 63. RY*( 8) B 8 0.00000 2.16665 64. RY*( 9) B 8 0.00000 1.14499 65. RY*( 10) B 8 0.00001 1.89118 66. RY*( 1) B 9 0.00332 0.91836 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57574 69. RY*( 4) B 9 0.00072 0.92283 70. RY*( 5) B 9 0.00042 2.00896 71. RY*( 6) B 9 0.00021 2.78032 72. RY*( 7) B 9 0.00012 0.81004 73. RY*( 8) B 9 0.00000 1.14454 74. RY*( 9) B 9 0.00000 2.16876 75. RY*( 10) B 9 0.00001 1.88929 76. RY*( 1) N 10 0.00156 1.47211 77. RY*( 2) N 10 0.00095 1.19042 78. RY*( 3) N 10 0.00010 2.12662 79. RY*( 4) N 10 0.00009 1.25306 80. RY*( 5) N 10 0.00004 1.98327 81. RY*( 6) N 10 0.00003 2.50492 82. RY*( 7) N 10 0.00002 3.50418 83. RY*( 8) N 10 0.00000 1.51090 84. RY*( 9) N 10 0.00001 2.42952 85. RY*( 10) N 10 0.00001 2.22084 86. RY*( 1) N 11 0.00156 1.47219 87. RY*( 2) N 11 0.00095 1.19034 88. RY*( 3) N 11 0.00010 2.12649 89. RY*( 4) N 11 0.00009 1.25224 90. RY*( 5) N 11 0.00004 1.98325 91. RY*( 6) N 11 0.00003 2.50500 92. RY*( 7) N 11 0.00002 3.44059 93. RY*( 8) N 11 0.00000 1.51176 94. RY*( 9) N 11 0.00001 2.49228 95. RY*( 10) N 11 0.00001 2.22173 96. RY*( 1) N 12 0.00156 1.47220 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 1.25270 100. RY*( 5) N 12 0.00004 1.98327 101. RY*( 6) N 12 0.00003 2.50499 102. RY*( 7) N 12 0.00002 3.44331 103. RY*( 8) N 12 0.00000 1.51128 104. RY*( 9) N 12 0.00001 2.48825 105. RY*( 10) N 12 0.00001 2.22274 106. BD*( 1) H 1 - B 8 0.00614 0.50975 107. BD*( 1) H 2 - N 12 0.01234 0.49141 108. BD*( 1) H 3 - B 9 0.00614 0.50975 109. BD*( 1) H 4 - N 11 0.01234 0.49143 110. BD*( 1) H 5 - B 7 0.00614 0.50973 111. BD*( 1) H 6 - N 10 0.01234 0.49142 112. BD*( 1) B 7 - N 10 0.01539 0.50516 113. BD*( 1) B 7 - N 11 0.01539 0.50523 114. BD*( 2) B 7 - N 11 0.17640 0.06323 116(v),120(v),52(g),48(g) 115. BD*( 1) B 8 - N 10 0.01539 0.50524 116. BD*( 2) B 8 - N 10 0.17641 0.06322 114(v),120(v),62(g),58(g) 117. BD*( 1) B 8 - N 12 0.01539 0.50522 118. BD*( 1) B 9 - N 11 0.01539 0.50519 119. BD*( 1) B 9 - N 12 0.01539 0.50520 120. BD*( 2) B 9 - N 12 0.17642 0.06322 116(v),114(v),72(g),68(g) ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67699 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CH-MACTEACH02\SP\RB3LYP\6-31G(d,p)\B3H6N3\YF1411\30-Jan-2014\ 0\\# b3lyp/6-31g(d,p) pop=nbo geom=connectivity\\Borazine- MO\\0,1\H,0 ,2.424635,-1.059292,0.000021\H,0,1.947241,1.43561,0.000025\H,0,-0.2949 27,2.629298,0.000109\H,0,-2.216909,0.968596,0.000023\H,0,-2.129656,-1. 570204,-0.000053\H,0,0.26968,-2.404042,0.000021\B,0,-1.167929,-0.86101 3,-0.000015\B,0,1.329656,-0.580888,0.000004\B,0,-0.16173,1.441812,0.00 0026\N,0,0.157138,-1.400605,0.000028\N,0,-1.291673,0.564274,-0.000013\ N,0,1.134527,0.836399,-0.000047\\Version=EM64M-G09RevD.01\State=1-A\HF =-242.6845874\RMSD=6.536e-09\Dipole=-0.0000638,-0.0000509,0.0000547\Qu adrupole=0.8873485,0.8860148,-1.7733633,0.0002367,0.0000424,0.0001115\ PG=C01 [X(B3H6N3)]\\@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 36.8 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 11:46:26 2014.