Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4256. 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 09-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_BORAZINE_nbo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine s cf=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=2,8=2,9=2,10=2,28=1,40=1/1,7; 99/5=1,9=1/99; ------------ Borazine NBO ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.41916 0. H -2.29145 1.32297 0. H -2.09506 -1.20958 0. H 0. -2.64594 0. H 2.09506 -1.20958 0. H 2.29145 1.32297 0. N 0. 1.40946 0. N -1.22063 -0.70473 0. N 1.22063 -0.70473 0. B 1.25643 0.7254 0. B -1.25643 0.7254 0. B 0. -1.45081 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419164 0.000000 2 1 0 -2.291447 1.322967 0.000000 3 1 0 -2.095058 -1.209582 0.000000 4 1 0 0.000000 -2.645935 0.000000 5 1 0 2.095058 -1.209582 0.000000 6 1 0 2.291447 1.322967 0.000000 7 7 0 0.000000 1.409459 0.000000 8 7 0 -1.220627 -0.704729 0.000000 9 7 0 1.220627 -0.704729 0.000000 10 5 0 1.256434 0.725403 0.000000 11 5 0 -1.256434 0.725403 0.000000 12 5 0 0.000000 -1.450805 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540153 0.000000 3 H 4.190115 2.540152 0.000000 4 H 5.065099 4.582893 2.540153 0.000000 5 H 4.190115 5.065099 4.190116 2.540153 0.000000 6 H 2.540153 4.582894 5.065099 4.582893 2.540152 7 N 1.009705 2.293079 3.353900 4.055394 3.353900 8 N 3.353899 2.293078 1.009706 2.293079 3.353900 9 N 3.353899 4.055393 3.353900 2.293079 1.009706 10 B 2.108898 3.597852 3.869970 3.597853 2.108900 11 B 2.108898 1.195130 2.108900 3.597853 3.869970 12 B 3.869969 3.597852 2.108899 1.195130 2.108899 6 7 8 9 10 6 H 0.000000 7 N 2.293079 0.000000 8 N 4.055393 2.441254 0.000000 9 N 2.293078 2.441254 2.441254 0.000000 10 B 1.195130 1.430580 2.860264 1.430580 0.000000 11 B 3.597852 1.430580 1.430580 2.860264 2.512868 12 B 3.597852 2.860264 1.430580 1.430580 2.512868 11 12 11 B 0.000000 12 B 2.512868 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry B3H6N3 Framework group C2V[C2(HBNH),SGV(B2H4N2)] Deg. of freedom 11 Full point group C2V NOp 4 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 0.000000 0.000000 2.419164 2 1 0 0.000000 2.291447 1.322967 3 1 0 0.000000 2.095058 -1.209582 4 1 0 0.000000 0.000000 -2.645935 5 1 0 0.000000 -2.095058 -1.209582 6 1 0 0.000000 -2.291447 1.322967 7 7 0 0.000000 0.000000 1.409459 8 7 0 0.000000 1.220627 -0.704729 9 7 0 0.000000 -1.220627 -0.704729 10 5 0 0.000000 -1.256434 0.725403 11 5 0 0.000000 1.256434 0.725403 12 5 0 0.000000 0.000000 -1.450805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689075 5.2689070 2.6344536 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 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 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 18 symmetry adapted basis functions of B1 symmetry. There are 38 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 197.7511868890 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 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) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. 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) = -242.684599694 A.U. after 12 cycles NFock= 12 Conv=0.80D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43404 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28690 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42102 0.45505 0.45505 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87419 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11087 1.12894 1.20964 1.20964 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30851 1.30851 1.31023 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84802 1.84802 1.91405 Alpha virt. eigenvalues -- 1.93279 1.93279 1.98904 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33074 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49609 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11333 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44212 3.44212 3.56578 3.62923 3.62924 Alpha virt. eigenvalues -- 4.02043 4.16629 4.16629 4.31308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455252 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779629 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455253 -0.003446 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003446 0.779631 -0.003446 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003446 0.455253 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779629 7 N 0.356214 -0.037330 0.002242 -0.000062 0.002242 -0.037330 8 N 0.002242 -0.037330 0.356215 -0.037329 0.002242 -0.000062 9 N 0.002242 -0.000062 0.002242 -0.037329 0.356215 -0.037330 10 B -0.030045 0.002909 0.000833 0.002909 -0.030045 0.383121 11 B -0.030045 0.383121 -0.030045 0.002909 0.000833 0.002909 12 B 0.000833 0.002909 -0.030047 0.383123 -0.030047 0.002909 7 8 9 10 11 12 1 H 0.356214 0.002242 0.002242 -0.030045 -0.030045 0.000833 2 H -0.037330 -0.037330 -0.000062 0.002909 0.383121 0.002909 3 H 0.002242 0.356215 0.002242 0.000833 -0.030045 -0.030047 4 H -0.000062 -0.037329 -0.037329 0.002909 0.002909 0.383123 5 H 0.002242 0.002242 0.356215 -0.030045 0.000833 -0.030047 6 H -0.037330 -0.000062 -0.037330 0.383121 0.002909 0.002909 7 N 6.334873 -0.026620 -0.026620 0.460193 0.460193 -0.017052 8 N -0.026620 6.334850 -0.026626 -0.017050 0.460195 0.460198 9 N -0.026620 -0.026626 6.334850 0.460195 -0.017050 0.460198 10 B 0.460193 -0.017050 0.460195 3.477721 -0.009025 -0.009020 11 B 0.460193 0.460195 -0.017050 -0.009025 3.477721 -0.009020 12 B -0.017052 0.460198 0.460198 -0.009020 -0.009020 3.477744 Mulliken charges: 1 1 H 0.250406 2 H -0.086767 3 H 0.250406 4 H -0.086772 5 H 0.250406 6 H -0.086767 7 N -0.470942 8 N -0.470926 9 N -0.470926 10 B 0.307305 11 B 0.307305 12 B 0.307273 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220536 8 N -0.220520 9 N -0.220520 10 B 0.220538 11 B 0.220538 12 B 0.220500 Electronic spatial extent (au): = 476.2362 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= -36.8213 YY= -33.2457 ZZ= -33.2459 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3837 YY= 1.1919 ZZ= 1.1918 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.3982 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -14.3981 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.6052 YYYY= -303.8702 ZZZZ= -303.8712 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.7536 XXZZ= -61.7537 YYZZ= -101.2902 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977511868890D+02 E-N=-9.595045636732D+02 KE= 2.403802935232D+02 Symmetry A1 KE= 1.512551550972D+02 Symmetry A2 KE= 2.950938539686D+00 Symmetry B1 KE= 5.237154145332D+00 Symmetry B2 KE= 8.093704574095D+01 ******************************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 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) 0.56571 0.16532 2 H 1 S Ryd( 2S) 0.00101 0.62895 3 H 1 px Ryd( 2p) 0.00039 2.26812 4 H 1 py Ryd( 2p) 0.00035 2.51067 5 H 1 pz Ryd( 2p) 0.00053 3.09286 6 H 2 S Val( 1S) 1.07584 0.00992 7 H 2 S Ryd( 2S) 0.00025 0.73751 8 H 2 px Ryd( 2p) 0.00001 2.22591 9 H 2 py Ryd( 2p) 0.00032 2.82211 10 H 2 pz Ryd( 2p) 0.00011 2.54031 11 H 3 S Val( 1S) 0.56571 0.16532 12 H 3 S Ryd( 2S) 0.00101 0.62895 13 H 3 px Ryd( 2p) 0.00039 2.26812 14 H 3 py Ryd( 2p) 0.00049 2.94731 15 H 3 pz Ryd( 2p) 0.00040 2.65621 16 H 4 S Val( 1S) 1.07584 0.00992 17 H 4 S Ryd( 2S) 0.00025 0.73751 18 H 4 px Ryd( 2p) 0.00001 2.22591 19 H 4 py Ryd( 2p) 0.00001 2.39941 20 H 4 pz Ryd( 2p) 0.00042 2.96301 21 H 5 S Val( 1S) 0.56571 0.16532 22 H 5 S Ryd( 2S) 0.00101 0.62895 23 H 5 px Ryd( 2p) 0.00039 2.26812 24 H 5 py Ryd( 2p) 0.00049 2.94731 25 H 5 pz Ryd( 2p) 0.00040 2.65621 26 H 6 S Val( 1S) 1.07584 0.00992 27 H 6 S Ryd( 2S) 0.00025 0.73751 28 H 6 px Ryd( 2p) 0.00001 2.22591 29 H 6 py Ryd( 2p) 0.00032 2.82211 30 H 6 pz Ryd( 2p) 0.00011 2.54031 31 N 7 S Cor( 1S) 1.99943 -14.13061 32 N 7 S Val( 2S) 1.38320 -0.58958 33 N 7 S Ryd( 3S) 0.00034 1.59081 34 N 7 S Ryd( 4S) 0.00002 3.78950 35 N 7 px Val( 2p) 1.62703 -0.22314 36 N 7 px Ryd( 3p) 0.00005 0.82006 37 N 7 py Val( 2p) 1.60175 -0.28169 38 N 7 py Ryd( 3p) 0.00094 1.15450 39 N 7 pz Val( 2p) 1.48622 -0.22336 40 N 7 pz Ryd( 3p) 0.00238 1.28104 41 N 7 dxy Ryd( 3d) 0.00004 1.98334 42 N 7 dxz Ryd( 3d) 0.00007 1.94402 43 N 7 dyz Ryd( 3d) 0.00014 2.54173 44 N 7 dx2y2 Ryd( 3d) 0.00031 2.44633 45 N 7 dz2 Ryd( 3d) 0.00048 2.64669 46 N 8 S Cor( 1S) 1.99943 -14.13061 47 N 8 S Val( 2S) 1.38320 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59084 49 N 8 S Ryd( 4S) 0.00002 3.78947 50 N 8 px Val( 2p) 1.62702 -0.22314 51 N 8 px Ryd( 3p) 0.00005 0.82006 52 N 8 py Val( 2p) 1.51510 -0.23794 53 N 8 py Ryd( 3p) 0.00202 1.24940 54 N 8 pz Val( 2p) 1.57287 -0.26711 55 N 8 pz Ryd( 3p) 0.00130 1.18613 56 N 8 dxy Ryd( 3d) 0.00006 1.95385 57 N 8 dxz Ryd( 3d) 0.00005 1.97351 58 N 8 dyz Ryd( 3d) 0.00033 2.68410 59 N 8 dx2y2 Ryd( 3d) 0.00040 2.42222 60 N 8 dz2 Ryd( 3d) 0.00021 2.52843 61 N 9 S Cor( 1S) 1.99943 -14.13061 62 N 9 S Val( 2S) 1.38320 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59084 64 N 9 S Ryd( 4S) 0.00002 3.78947 65 N 9 px Val( 2p) 1.62702 -0.22314 66 N 9 px Ryd( 3p) 0.00005 0.82006 67 N 9 py Val( 2p) 1.51510 -0.23794 68 N 9 py Ryd( 3p) 0.00202 1.24940 69 N 9 pz Val( 2p) 1.57287 -0.26711 70 N 9 pz Ryd( 3p) 0.00130 1.18613 71 N 9 dxy Ryd( 3d) 0.00006 1.95385 72 N 9 dxz Ryd( 3d) 0.00005 1.97351 73 N 9 dyz Ryd( 3d) 0.00033 2.68410 74 N 9 dx2y2 Ryd( 3d) 0.00040 2.42222 75 N 9 dz2 Ryd( 3d) 0.00021 2.52843 76 B 10 S Cor( 1S) 1.99917 -6.65183 77 B 10 S Val( 2S) 0.62936 0.07002 78 B 10 S Ryd( 3S) 0.00092 0.77039 79 B 10 S Ryd( 4S) 0.00018 3.14011 80 B 10 px Val( 2p) 0.37018 0.01427 81 B 10 px Ryd( 3p) 0.00048 0.44321 82 B 10 py Val( 2p) 0.68985 0.19755 83 B 10 py Ryd( 3p) 0.00365 0.57871 84 B 10 pz Val( 2p) 0.54929 0.19361 85 B 10 pz Ryd( 3p) 0.00446 0.49239 86 B 10 dxy Ryd( 3d) 0.00072 1.52588 87 B 10 dxz Ryd( 3d) 0.00102 1.56182 88 B 10 dyz Ryd( 3d) 0.00150 2.20028 89 B 10 dx2y2 Ryd( 3d) 0.00081 1.97100 90 B 10 dz2 Ryd( 3d) 0.00146 2.01988 91 B 11 S Cor( 1S) 1.99917 -6.65183 92 B 11 S Val( 2S) 0.62936 0.07002 93 B 11 S Ryd( 3S) 0.00092 0.77039 94 B 11 S Ryd( 4S) 0.00018 3.14011 95 B 11 px Val( 2p) 0.37018 0.01427 96 B 11 px Ryd( 3p) 0.00048 0.44321 97 B 11 py Val( 2p) 0.68985 0.19755 98 B 11 py Ryd( 3p) 0.00365 0.57871 99 B 11 pz Val( 2p) 0.54929 0.19361 100 B 11 pz Ryd( 3p) 0.00446 0.49239 101 B 11 dxy Ryd( 3d) 0.00072 1.52588 102 B 11 dxz Ryd( 3d) 0.00102 1.56182 103 B 11 dyz Ryd( 3d) 0.00150 2.20028 104 B 11 dx2y2 Ryd( 3d) 0.00081 1.97100 105 B 11 dz2 Ryd( 3d) 0.00146 2.01988 106 B 12 S Cor( 1S) 1.99917 -6.65183 107 B 12 S Val( 2S) 0.62936 0.07001 108 B 12 S Ryd( 3S) 0.00092 0.77039 109 B 12 S Ryd( 4S) 0.00018 3.14011 110 B 12 px Val( 2p) 0.37018 0.01426 111 B 12 px Ryd( 3p) 0.00048 0.44320 112 B 12 py Val( 2p) 0.47901 0.19164 113 B 12 py Ryd( 3p) 0.00486 0.44923 114 B 12 pz Val( 2p) 0.76013 0.19952 115 B 12 pz Ryd( 3p) 0.00325 0.62183 116 B 12 dxy Ryd( 3d) 0.00118 1.57979 117 B 12 dxz Ryd( 3d) 0.00057 1.50790 118 B 12 dyz Ryd( 3d) 0.00190 2.02968 119 B 12 dx2y2 Ryd( 3d) 0.00073 1.95029 120 B 12 dz2 Ryd( 3d) 0.00113 2.21118 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43200 0.00000 0.56571 0.00228 0.56800 H 2 -0.07654 0.00000 1.07584 0.00069 1.07654 H 3 0.43200 0.00000 0.56571 0.00228 0.56800 H 4 -0.07654 0.00000 1.07584 0.00069 1.07654 H 5 0.43200 0.00000 0.56571 0.00228 0.56800 H 6 -0.07654 0.00000 1.07584 0.00069 1.07654 N 7 -1.10240 1.99943 6.09820 0.00478 8.10240 N 8 -1.10240 1.99943 6.09820 0.00478 8.10240 N 9 -1.10240 1.99943 6.09820 0.00478 8.10240 B 10 0.74694 1.99917 2.23868 0.01521 4.25306 B 11 0.74694 1.99917 2.23868 0.01521 4.25306 B 12 0.74693 1.99917 2.23869 0.01521 4.25307 ======================================================================= * Total * 0.00000 11.99579 29.93530 0.06891 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93530 ( 99.7843% of 30) Natural Minimal Basis 41.93109 ( 99.8359% of 42) Natural Rydberg Basis 0.06891 ( 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) N 7 [core]2S( 1.38)2p( 4.71) N 8 [core]2S( 1.38)2p( 4.71) N 9 [core]2S( 1.38)2p( 4.71) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69811 1.30189 6 12 0 3 3 3 0.03 2(2) 1.90 40.69811 1.30189 6 12 0 3 3 3 0.03 3(1) 1.80 41.27961 0.72039 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28382 ( 97.613% of 30) ================== ============================ Total Lewis 41.27961 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67713 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72039 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98494) BD ( 1) H 1 - N 7 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 0.0000 -0.0295 ( 71.92%) 0.8481* N 7 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 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 -0.0042 0.0165 2. (1.98670) BD ( 1) H 2 - B 11 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 -0.0166 -0.0096 ( 45.97%) 0.6780* B 11 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 0.6841 -0.0233 0.3950 -0.0135 0.0000 0.0000 0.0204 -0.0144 -0.0053 3. (1.98494) BD ( 1) H 3 - N 8 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0256 0.0148 ( 71.92%) 0.8481* N 8 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 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 -0.0134 0.0007 4. (1.98670) BD ( 1) H 4 - B 12 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0000 0.0192 ( 45.97%) 0.6780* B 12 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 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0033 0.0253 5. (1.98494) BD ( 1) H 5 - N 9 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 -0.0256 -0.0148 ( 71.92%) 0.8481* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.0000 0.0000 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0134 -0.0007 6. (1.98670) BD ( 1) H 6 - B 10 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0166 -0.0096 ( 45.97%) 0.6780* B 10 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 -0.6841 0.0233 0.3950 -0.0135 0.0000 0.0000 -0.0204 -0.0144 -0.0053 7. (1.98437) BD ( 1) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0000 0.0000 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0096 -0.0005 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.0000 0.0000 -0.7259 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0315 0.0134 8. (1.98437) BD ( 1) N 7 - B 11 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0000 0.0000 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 -0.0096 0.0005 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 -0.7259 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 -0.0315 -0.0134 9. (1.82089) BD ( 2) N 7 - B 11 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0046 0.0000 0.0000 0.0000 ( 11.79%) 0.3433* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0000 0.0000 0.0000 -0.0573 0.0220 0.0000 0.0000 0.0000 10. (1.98437) BD ( 1) N 8 - B 11 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0000 0.0000 0.0609 0.0137 0.7813 -0.0080 0.0000 0.0000 0.0009 -0.0038 0.0104 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 -0.0224 0.0360 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0046 0.0491 11. (1.98437) BD ( 1) N 8 - B 12 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0000 0.0000 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0087 -0.0019 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.0000 0.0000 -0.7036 -0.0572 -0.4320 0.0085 0.0000 0.0000 -0.0417 0.0266 0.0049 12. (1.82089) BD ( 2) N 8 - B 12 ( 88.21%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0019 0.0000 0.0000 0.0000 ( 11.79%) 0.3433* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0477 0.0386 0.0000 0.0000 0.0000 13. (1.98437) BD ( 1) N 9 - B 10 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0000 0.0000 -0.0609 -0.0137 0.7813 -0.0080 0.0000 0.0000 -0.0009 -0.0038 0.0104 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 0.0224 -0.0360 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0046 0.0491 14. (1.82089) BD ( 2) N 9 - B 10 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0037 0.0027 0.0000 0.0000 0.0000 ( 11.79%) 0.3433* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0607 0.0000 0.0000 0.0000 15. (1.98437) BD ( 1) N 9 - B 12 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0000 0.0000 -0.6462 0.0138 0.4434 0.0079 0.0000 0.0000 0.0067 0.0087 -0.0019 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.0000 0.0000 0.7036 0.0572 -0.4320 0.0085 0.0000 0.0000 0.0417 0.0266 0.0049 16. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99943) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99917) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 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 0.0000 0.0000 0.1195 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 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 0.0302 0.0175 27. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 3) H 2 s( 0.12%)p99.99( 99.88%) 29. (0.00001) RY*( 4) H 2 s( 0.04%)p99.99( 99.96%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1035 -0.0598 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5000 0.8660 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 0.0000 0.0000 -0.0349 35. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00001) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 37. (0.00001) RY*( 4) H 4 s( 0.16%)p99.99( 99.84%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 -0.1035 -0.0598 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5000 0.8660 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 0.0000 -0.0302 0.0175 43. (0.00001) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 44. (0.00001) RY*( 3) H 6 s( 0.12%)p99.99( 99.88%) 45. (0.00001) RY*( 4) H 6 s( 0.04%)p99.99( 99.96%) 46. (0.00156) RY*( 1) N 7 s( 0.71%)p99.99( 92.49%)d 9.52( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 -0.1305 -0.2257 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1927 0.0000 0.0000 0.0000 0.0000 0.0051 0.0343 0.0000 0.0000 0.0000 0.0090 0.4325 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.10%)d 0.72( 41.90%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.88%)p 0.00( 0.12%)d 0.00( 0.00%) 53. (0.00001) RY*( 8) N 7 s( 18.30%)p 0.30( 5.47%)d 4.16( 76.23%) 54. (0.00001) RY*( 9) N 7 s( 0.02%)p83.20( 1.77%)d99.99( 98.21%) 55. (0.00000) RY*(10) N 7 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 56. (0.00156) RY*( 1) N 8 s( 0.71%)p99.99( 92.49%)d 9.52( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 0.0000 0.0000 0.0034 0.8328 -0.0020 -0.4809 0.0000 0.0000 0.2258 0.0650 0.1130 57. (0.00095) RY*( 2) N 8 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 -0.0423 -0.0733 58. (0.00010) RY*( 3) N 8 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1927 0.0000 0.0000 0.0044 0.0297 -0.0025 -0.0171 0.0000 0.0000 -0.3283 -0.2753 -0.0599 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.10%)d 0.72( 41.90%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00002) RY*( 6) N 8 s( 99.88%)p 0.00( 0.11%)d 0.00( 0.01%) 62. (0.00001) RY*( 7) N 8 s( 11.63%)p 0.51( 5.94%)d 7.09( 82.43%) 63. (0.00002) RY*( 8) N 8 s( 6.47%)p 0.09( 0.55%)d14.37( 92.98%) 64. (0.00002) RY*( 9) N 8 s( 0.22%)p 7.84( 1.72%)d99.99( 98.06%) 65. (0.00000) RY*(10) N 8 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 66. (0.00156) RY*( 1) N 9 s( 0.71%)p99.99( 92.49%)d 9.52( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 0.0000 0.0000 -0.0034 -0.8328 -0.0020 -0.4809 0.0000 0.0000 -0.2258 0.0650 0.1130 67. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 -0.0423 -0.0733 68. (0.00010) RY*( 3) N 9 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1927 0.0000 0.0000 -0.0044 -0.0297 -0.0025 -0.0171 0.0000 0.0000 0.3283 -0.2753 -0.0599 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.10%)d 0.72( 41.90%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00002) RY*( 6) N 9 s( 99.88%)p 0.00( 0.11%)d 0.00( 0.01%) 72. (0.00001) RY*( 7) N 9 s( 11.63%)p 0.51( 5.94%)d 7.09( 82.43%) 73. (0.00002) RY*( 8) N 9 s( 6.47%)p 0.09( 0.55%)d14.37( 92.98%) 74. (0.00002) RY*( 9) N 9 s( 0.22%)p 7.84( 1.72%)d99.99( 98.06%) 75. (0.00000) RY*(10) N 9 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0000 0.0000 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3830 -0.1521 -0.1675 77. (0.00273) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 -0.0058 -0.0101 78. (0.00202) RY*( 3) B 10 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0161 0.0000 0.0000 0.0000 0.0000 0.4913 0.8695 0.0000 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0000 0.0000 0.0258 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2761 -0.0533 -0.1533 80. (0.00042) RY*( 5) B 10 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0288 0.0091 0.0499 0.0158 0.0000 0.0000 -0.4991 0.4322 0.7486 81. (0.00021) RY*( 6) B 10 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 -0.0067 0.1172 0.0039 -0.0676 0.0000 0.0000 0.2926 0.0963 0.1395 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.21%)d 0.58( 36.79%) 0.0000 0.0000 0.0000 0.0000 0.0025 0.7950 0.0000 0.0000 0.0000 0.0000 0.5343 -0.2873 0.0000 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 24.83%)p 0.53( 13.11%)d 2.50( 62.06%) 84. (0.00001) RY*( 9) B 10 s( 1.64%)p 1.29( 2.11%)d58.76( 96.25%) 85. (0.00000) RY*(10) B 10 s( 0.00%)p 1.00( 36.92%)d 1.71( 63.08%) 86. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0000 0.0000 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3830 -0.1521 -0.1675 87. (0.00273) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 -0.0058 -0.0101 88. (0.00202) RY*( 3) B 11 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.0000 0.0000 0.0000 -0.5074 0.8602 0.0000 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 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 -0.0258 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2761 -0.0533 -0.1533 90. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0091 0.0499 0.0158 0.0000 0.0000 0.4991 0.4322 0.7486 91. (0.00021) RY*( 6) B 11 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 0.0067 -0.1172 0.0039 -0.0676 0.0000 0.0000 -0.2926 0.0963 0.1395 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.20%)d 0.58( 36.80%) 0.0000 0.0000 0.0000 0.0000 0.0025 0.7950 0.0000 0.0000 0.0000 0.0000 -0.5159 -0.3191 0.0000 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 24.83%)p 0.53( 13.11%)d 2.50( 62.06%) 94. (0.00001) RY*( 9) B 11 s( 1.64%)p 1.29( 2.11%)d58.76( 96.25%) 95. (0.00000) RY*(10) B 11 s( 0.00%)p 1.00( 36.92%)d 1.71( 63.08%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0133 0.0300 0.0000 0.0000 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.1795 0.4070 97. (0.00273) RY*( 2) B 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0819 0.9966 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 98. (0.00202) RY*( 3) B 12 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0161 0.0000 0.0000 0.0000 0.0000 0.9987 0.0093 0.0000 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 s( 86.72%)p 0.03( 3.03%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0000 0.0000 0.0000 0.0000 0.0297 -0.1714 0.0000 0.0000 0.0000 0.1858 0.2609 100. (0.00042) RY*( 5) B 12 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 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 101. (0.00021) RY*( 6) B 12 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 0.0000 0.0000 -0.0077 0.1353 0.0000 0.0000 0.0000 -0.1571 -0.2995 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.21%)d 0.58( 36.79%) 0.0000 0.0000 0.0000 0.0000 0.0025 0.7950 0.0000 0.0000 0.0000 0.0000 -0.0184 0.6063 0.0000 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 36.92%)d 1.71( 63.08%) 104. (0.00001) RY*( 9) B 12 s( 4.40%)p 0.25( 1.12%)d21.48( 94.49%) 105. (0.00000) RY*(10) B 12 s( 22.07%)p 0.64( 14.10%)d 2.89( 63.82%) 106. (0.01234) BD*( 1) H 1 - N 7 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 0.0000 -0.0295 ( 28.08%) -0.5299* N 7 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 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 -0.0042 0.0165 107. (0.00614) BD*( 1) H 2 - B 11 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 0.0166 0.0096 ( 54.03%) -0.7351* B 11 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 -0.6841 0.0233 -0.3950 0.0135 0.0000 0.0000 -0.0204 0.0144 0.0053 108. (0.01234) BD*( 1) H 3 - N 8 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0256 0.0148 ( 28.08%) -0.5299* N 8 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 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 -0.0134 0.0007 109. (0.00614) BD*( 1) H 4 - B 12 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 0.0000 -0.0192 ( 54.03%) -0.7351* B 12 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 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 -0.0033 -0.0253 110. (0.01234) BD*( 1) H 5 - N 9 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 -0.0256 -0.0148 ( 28.08%) -0.5299* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.0000 0.0000 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0134 -0.0007 111. (0.00614) BD*( 1) H 6 - B 10 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0166 0.0096 ( 54.03%) -0.7351* B 10 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 0.6841 -0.0233 -0.3950 0.0135 0.0000 0.0000 0.0204 0.0144 0.0053 112. (0.01540) BD*( 1) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0000 0.0000 -0.7071 0.0001 -0.3379 0.0159 0.0000 0.0000 0.0057 -0.0096 0.0005 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 0.7259 0.0213 0.3933 0.0538 0.0000 0.0000 0.0360 -0.0315 -0.0134 113. (0.01540) BD*( 1) N 7 - B 11 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0000 0.0000 -0.7071 0.0001 0.3379 -0.0159 0.0000 0.0000 0.0057 0.0096 -0.0005 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.0000 0.0000 0.7259 0.0213 -0.3933 -0.0538 0.0000 0.0000 0.0360 0.0315 0.0134 114. (0.17643) BD*( 2) N 7 - B 11 ( 11.79%) 0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0046 0.0000 0.0000 0.0000 ( 88.21%) -0.9392* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0000 0.0000 0.0000 0.0573 -0.0220 0.0000 0.0000 0.0000 115. (0.01540) BD*( 1) N 8 - B 11 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0000 0.0000 -0.0609 -0.0137 -0.7813 0.0080 0.0000 0.0000 -0.0009 0.0038 -0.0104 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.0000 0.0000 0.0224 -0.0360 0.8253 0.0453 0.0000 0.0000 -0.0057 -0.0046 -0.0491 116. (0.01540) BD*( 1) N 8 - B 12 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0000 0.0000 -0.6462 0.0138 -0.4434 -0.0079 0.0000 0.0000 0.0067 -0.0087 0.0019 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 0.7036 0.0572 0.4320 -0.0085 0.0000 0.0000 0.0417 -0.0266 -0.0049 117. (0.17643) BD*( 2) N 8 - B 12 ( 11.79%) 0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0042 -0.0019 0.0000 0.0000 0.0000 ( 88.21%) -0.9392* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0000 0.0000 0.0000 -0.0477 -0.0386 0.0000 0.0000 0.0000 118. (0.01540) BD*( 1) N 9 - B 10 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0000 0.0000 0.0609 0.0137 -0.7813 0.0080 0.0000 0.0000 0.0009 0.0038 -0.0104 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.0000 0.0000 -0.0224 0.0360 0.8253 0.0453 0.0000 0.0000 0.0057 -0.0046 -0.0491 119. (0.17643) BD*( 2) N 9 - B 10 ( 11.79%) 0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.0027 0.0000 0.0000 0.0000 ( 88.21%) -0.9392* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0607 0.0000 0.0000 0.0000 120. (0.01540) BD*( 1) N 9 - B 12 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0000 0.0000 0.6462 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 -0.0087 0.0019 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0000 0.0000 -0.7036 -0.0572 0.4320 -0.0085 0.0000 0.0000 -0.0417 -0.0266 -0.0049 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) N 7 - B 10 118.6 270.0 114.5 270.0 4.1 59.1 90.0 2.3 8. BD ( 1) N 7 - B 11 118.6 90.0 114.5 90.0 4.1 59.1 270.0 2.3 9. BD ( 2) N 7 - B 11 118.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 1) N 8 - B 11 1.4 90.0 5.5 90.0 4.1 179.1 90.0 2.3 11. BD ( 1) N 8 - B 12 121.4 270.0 125.5 270.0 4.1 60.9 90.0 2.3 12. BD ( 2) N 8 - B 12 121.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 13. BD ( 1) N 9 - B 10 1.4 270.0 5.5 270.0 4.1 179.1 270.0 2.3 14. BD ( 2) N 9 - B 10 1.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 15. BD ( 1) N 9 - B 12 121.4 90.0 125.5 90.0 4.1 60.9 270.0 2.3 114. BD*( 2) N 7 - B 11 118.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 117. BD*( 2) N 8 - B 12 121.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 119. BD*( 2) N 9 - B 10 1.4 270.0 90.0 0.0 90.0 90.0 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 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 1. BD ( 1) H 1 - N 7 / 86. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 1. BD ( 1) H 1 - N 7 /113. BD*( 1) N 7 - B 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 7 /115. BD*( 1) N 8 - B 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 7 /118. BD*( 1) N 9 - B 10 1.83 1.12 0.040 2. BD ( 1) H 2 - B 11 / 46. RY*( 1) N 7 0.70 1.88 0.032 2. BD ( 1) H 2 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 2. BD ( 1) H 2 - B 11 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 2. BD ( 1) H 2 - B 11 /116. BD*( 1) N 8 - B 12 3.38 0.91 0.050 3. BD ( 1) H 3 - N 8 / 86. RY*( 1) B 11 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 / 96. RY*( 1) B 12 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 /113. BD*( 1) N 7 - B 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 8 /115. BD*( 1) N 8 - B 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /116. BD*( 1) N 8 - B 12 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /120. BD*( 1) N 9 - B 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 12 / 56. RY*( 1) N 8 0.70 1.88 0.032 4. BD ( 1) H 4 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 4. BD ( 1) H 4 - B 12 /115. BD*( 1) N 8 - B 11 3.38 0.91 0.050 4. BD ( 1) H 4 - B 12 /118. BD*( 1) N 9 - B 10 3.38 0.91 0.050 5. BD ( 1) H 5 - N 9 / 76. RY*( 1) B 10 0.90 1.53 0.033 5. BD ( 1) H 5 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 5. BD ( 1) H 5 - N 9 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 5. BD ( 1) H 5 - N 9 /116. BD*( 1) N 8 - B 12 1.83 1.12 0.040 5. BD ( 1) H 5 - N 9 /118. BD*( 1) N 9 - B 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 9 /120. BD*( 1) N 9 - B 12 1.12 1.12 0.032 6. BD ( 1) H 6 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 6. BD ( 1) H 6 - B 10 / 66. RY*( 1) N 9 0.70 1.88 0.032 6. BD ( 1) H 6 - B 10 /113. BD*( 1) N 7 - B 11 3.38 0.91 0.050 6. BD ( 1) H 6 - B 10 /120. BD*( 1) N 9 - B 12 3.38 0.91 0.050 7. BD ( 1) N 7 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /106. BD*( 1) H 1 - N 7 1.65 1.18 0.039 7. BD ( 1) N 7 - B 10 /107. BD*( 1) H 2 - B 11 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /110. BD*( 1) H 5 - N 9 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /113. BD*( 1) N 7 - B 11 5.01 1.19 0.069 7. BD ( 1) N 7 - B 10 /115. BD*( 1) N 8 - B 11 0.63 1.19 0.025 8. BD ( 1) N 7 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 8. BD ( 1) N 7 - B 11 /106. BD*( 1) H 1 - N 7 1.65 1.18 0.039 8. BD ( 1) N 7 - B 11 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 8. BD ( 1) N 7 - B 11 /111. BD*( 1) H 6 - B 10 1.52 1.20 0.038 8. BD ( 1) N 7 - B 11 /112. BD*( 1) N 7 - B 10 5.01 1.19 0.069 8. BD ( 1) N 7 - B 11 /118. BD*( 1) N 9 - B 10 0.63 1.19 0.025 9. BD ( 2) N 7 - B 11 / 23. RY*( 2) H 1 0.74 2.54 0.040 9. BD ( 2) N 7 - B 11 / 78. RY*( 3) B 10 0.95 1.85 0.039 9. BD ( 2) N 7 - B 11 / 82. RY*( 7) B 10 1.17 1.08 0.033 9. BD ( 2) N 7 - B 11 /114. BD*( 2) N 7 - B 11 0.72 0.33 0.014 9. BD ( 2) N 7 - B 11 /119. BD*( 2) N 9 - B 10 37.58 0.33 0.100 10. BD ( 1) N 8 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 10. BD ( 1) N 8 - B 11 /106. BD*( 1) H 1 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 11 /108. BD*( 1) H 3 - N 8 1.65 1.18 0.039 10. BD ( 1) N 8 - B 11 /109. BD*( 1) H 4 - B 12 1.52 1.20 0.038 10. BD ( 1) N 8 - B 11 /116. BD*( 1) N 8 - B 12 5.01 1.19 0.069 10. BD ( 1) N 8 - B 11 /120. BD*( 1) N 9 - B 12 0.63 1.19 0.025 11. BD ( 1) N 8 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 11. BD ( 1) N 8 - B 12 /107. BD*( 1) H 2 - B 11 1.52 1.20 0.038 11. BD ( 1) N 8 - B 12 /108. BD*( 1) H 3 - N 8 1.65 1.18 0.039 11. BD ( 1) N 8 - B 12 /110. BD*( 1) H 5 - N 9 1.89 1.18 0.042 11. BD ( 1) N 8 - B 12 /113. BD*( 1) N 7 - B 11 0.63 1.19 0.025 11. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 11 5.01 1.19 0.069 12. BD ( 2) N 8 - B 12 / 31. RY*( 2) H 3 0.74 2.54 0.040 12. BD ( 2) N 8 - B 12 / 88. RY*( 3) B 11 0.95 1.85 0.039 12. BD ( 2) N 8 - B 12 / 92. RY*( 7) B 11 1.17 1.08 0.033 12. BD ( 2) N 8 - B 12 /114. BD*( 2) N 7 - B 11 37.58 0.33 0.100 12. BD ( 2) N 8 - B 12 /117. BD*( 2) N 8 - B 12 0.72 0.33 0.014 13. BD ( 1) N 9 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 10 /106. BD*( 1) H 1 - N 7 1.89 1.18 0.042 13. BD ( 1) N 9 - B 10 /109. BD*( 1) H 4 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 10 /110. BD*( 1) H 5 - N 9 1.65 1.18 0.039 13. BD ( 1) N 9 - B 10 /116. BD*( 1) N 8 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 10 /120. BD*( 1) N 9 - B 12 5.01 1.19 0.069 14. BD ( 2) N 9 - B 10 / 39. RY*( 2) H 5 0.74 2.54 0.040 14. BD ( 2) N 9 - B 10 / 98. RY*( 3) B 12 0.95 1.85 0.039 14. BD ( 2) N 9 - B 10 /102. RY*( 7) B 12 1.17 1.08 0.033 14. BD ( 2) N 9 - B 10 /117. BD*( 2) N 8 - B 12 37.58 0.33 0.100 14. BD ( 2) N 9 - B 10 /119. BD*( 2) N 9 - B 10 0.72 0.33 0.014 15. BD ( 1) N 9 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 15. BD ( 1) N 9 - B 12 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 15. BD ( 1) N 9 - B 12 /110. BD*( 1) H 5 - N 9 1.65 1.18 0.039 15. BD ( 1) N 9 - B 12 /111. BD*( 1) H 6 - B 10 1.52 1.20 0.038 15. BD ( 1) N 9 - B 12 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 15. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 10 5.01 1.19 0.069 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 87. RY*( 2) B 11 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /113. BD*( 1) N 7 - B 11 0.75 14.64 0.094 17. CR ( 1) N 8 / 87. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 8 / 97. RY*( 2) B 12 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 11 0.75 14.64 0.094 17. CR ( 1) N 8 /116. BD*( 1) N 8 - B 12 0.75 14.64 0.094 18. CR ( 1) N 9 / 77. RY*( 2) B 10 1.82 14.56 0.145 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 10 0.75 14.64 0.094 18. CR ( 1) N 9 /120. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /106. BD*( 1) H 1 - N 7 0.95 7.14 0.074 19. CR ( 1) B 10 /110. BD*( 1) H 5 - N 9 0.95 7.14 0.074 19. CR ( 1) B 10 /113. BD*( 1) N 7 - B 11 2.03 7.16 0.108 19. CR ( 1) B 10 /120. BD*( 1) N 9 - B 12 2.03 7.16 0.108 20. CR ( 1) B 11 /106. BD*( 1) H 1 - N 7 0.95 7.14 0.074 20. CR ( 1) B 11 /108. BD*( 1) H 3 - N 8 0.95 7.14 0.074 20. CR ( 1) B 11 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /116. BD*( 1) N 8 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /108. BD*( 1) H 3 - N 8 0.95 7.14 0.074 21. CR ( 1) B 12 /110. BD*( 1) H 5 - N 9 0.95 7.14 0.074 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 11 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 10 2.03 7.16 0.108 114. BD*( 2) N 7 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 114. BD*( 2) N 7 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 117. BD*( 2) N 8 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 117. BD*( 2) N 8 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 119. BD*( 2) N 9 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 119. BD*( 2) N 9 - B 10 / 82. RY*( 7) B 10 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 7 1.98494 -0.61485 115(v),118(v),112(g),113(g) 76(v),86(v) 2. BD ( 1) H 2 - B 11 1.98670 -0.40387 112(v),116(v),46(v),56(v) 3. BD ( 1) H 3 - N 8 1.98494 -0.61485 113(v),120(v),115(g),116(g) 86(v),96(v) 4. BD ( 1) H 4 - B 12 1.98670 -0.40387 115(v),118(v),56(v),66(v) 5. BD ( 1) H 5 - N 9 1.98494 -0.61485 112(v),116(v),118(g),120(g) 76(v),96(v) 6. BD ( 1) H 6 - B 10 1.98670 -0.40387 113(v),120(v),46(v),66(v) 7. BD ( 1) N 7 - B 10 1.98437 -0.68877 113(g),110(v),106(g),107(v) 87(v),115(v) 8. BD ( 1) N 7 - B 11 1.98437 -0.68877 112(g),108(v),106(g),111(v) 77(v),118(v) 9. BD ( 2) N 7 - B 11 1.82089 -0.27142 119(v),82(v),78(v),23(v) 114(g) 10. BD ( 1) N 8 - B 11 1.98437 -0.68877 116(g),106(v),108(g),109(v) 97(v),120(v) 11. BD ( 1) N 8 - B 12 1.98437 -0.68877 115(g),110(v),108(g),107(v) 87(v),113(v) 12. BD ( 2) N 8 - B 12 1.82089 -0.27142 114(v),92(v),88(v),31(v) 117(g) 13. BD ( 1) N 9 - B 10 1.98437 -0.68877 120(g),106(v),110(g),109(v) 97(v),116(v) 14. BD ( 2) N 9 - B 10 1.82089 -0.27142 117(v),102(v),98(v),39(v) 119(g) 15. BD ( 1) N 9 - B 12 1.98437 -0.68877 118(g),108(v),110(g),111(v) 77(v),112(v) 16. CR ( 1) N 7 1.99943 -14.13094 77(v),87(v),112(g),113(g) 17. CR ( 1) N 8 1.99943 -14.13095 87(v),97(v),115(g),116(g) 18. CR ( 1) N 9 1.99943 -14.13095 77(v),97(v),118(g),120(g) 19. CR ( 1) B 10 1.99917 -6.65246 113(v),120(v),106(v),110(v) 20. CR ( 1) B 11 1.99917 -6.65246 112(v),116(v),106(v),108(v) 21. CR ( 1) B 12 1.99917 -6.65246 115(v),118(v),108(v),110(v) 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 2.51067 25. RY*( 4) H 1 0.00001 3.01249 26. RY*( 1) H 2 0.00025 0.73517 27. RY*( 2) H 2 0.00001 2.22591 28. RY*( 3) H 2 0.00001 2.82194 29. RY*( 4) H 2 0.00001 2.54014 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 2.51066 33. RY*( 4) H 3 0.00001 3.01249 34. RY*( 1) H 4 0.00025 0.73517 35. RY*( 2) H 4 0.00001 2.22591 36. RY*( 3) H 4 0.00001 2.39941 37. RY*( 4) H 4 0.00001 2.96266 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 2.51066 41. RY*( 4) H 5 0.00001 3.01249 42. RY*( 1) H 6 0.00025 0.73517 43. RY*( 2) H 6 0.00001 2.22591 44. RY*( 3) H 6 0.00001 2.82194 45. RY*( 4) H 6 0.00001 2.54014 46. RY*( 1) N 7 0.00156 1.47222 47. RY*( 2) N 7 0.00095 1.19035 48. RY*( 3) N 7 0.00010 2.12676 49. RY*( 4) N 7 0.00009 1.25275 50. RY*( 5) N 7 0.00004 1.98330 51. RY*( 6) N 7 0.00003 2.50510 52. RY*( 7) N 7 0.00002 3.40492 53. RY*( 8) N 7 0.00001 2.34417 54. RY*( 9) N 7 0.00001 2.40556 55. RY*( 10) N 7 0.00000 1.51127 56. RY*( 1) N 8 0.00156 1.47222 57. RY*( 2) N 8 0.00095 1.19034 58. RY*( 3) N 8 0.00010 2.12680 59. RY*( 4) N 8 0.00009 1.25281 60. RY*( 5) N 8 0.00004 1.98330 61. RY*( 6) N 8 0.00002 3.41112 62. RY*( 7) N 8 0.00001 2.48003 63. RY*( 8) N 8 0.00002 2.28901 64. RY*( 9) N 8 0.00002 2.47953 65. RY*( 10) N 8 0.00000 1.51121 66. RY*( 1) N 9 0.00156 1.47222 67. RY*( 2) N 9 0.00095 1.19034 68. RY*( 3) N 9 0.00010 2.12680 69. RY*( 4) N 9 0.00009 1.25281 70. RY*( 5) N 9 0.00004 1.98330 71. RY*( 6) N 9 0.00002 3.41112 72. RY*( 7) N 9 0.00001 2.48003 73. RY*( 8) N 9 0.00002 2.28901 74. RY*( 9) N 9 0.00002 2.47953 75. RY*( 10) N 9 0.00000 1.51121 76. RY*( 1) B 10 0.00332 0.91859 77. RY*( 2) B 10 0.00273 0.42621 78. RY*( 3) B 10 0.00202 1.57579 79. RY*( 4) B 10 0.00072 0.92317 80. RY*( 5) B 10 0.00042 2.00899 81. RY*( 6) B 10 0.00021 2.78013 82. RY*( 7) B 10 0.00012 0.81090 83. RY*( 8) B 10 0.00000 2.20855 84. RY*( 9) B 10 0.00001 1.84911 85. RY*( 10) B 10 0.00000 1.14363 86. RY*( 1) B 11 0.00332 0.91859 87. RY*( 2) B 11 0.00273 0.42621 88. RY*( 3) B 11 0.00202 1.57578 89. RY*( 4) B 11 0.00072 0.92317 90. RY*( 5) B 11 0.00042 2.00899 91. RY*( 6) B 11 0.00021 2.78013 92. RY*( 7) B 11 0.00012 0.81091 93. RY*( 8) B 11 0.00000 2.20855 94. RY*( 9) B 11 0.00001 1.84911 95. RY*( 10) B 11 0.00000 1.14363 96. RY*( 1) B 12 0.00332 0.91858 97. RY*( 2) B 12 0.00273 0.42622 98. RY*( 3) B 12 0.00202 1.57578 99. RY*( 4) B 12 0.00072 0.92311 100. RY*( 5) B 12 0.00042 2.00899 101. RY*( 6) B 12 0.00021 2.78018 102. RY*( 7) B 12 0.00012 0.81088 103. RY*( 8) B 12 0.00000 1.14365 104. RY*( 9) B 12 0.00001 2.01643 105. RY*( 10) B 12 0.00000 2.04121 106. BD*( 1) H 1 - N 7 0.01234 0.49144 107. BD*( 1) H 2 - B 11 0.00614 0.50948 108. BD*( 1) H 3 - N 8 0.01234 0.49144 109. BD*( 1) H 4 - B 12 0.00614 0.50948 110. BD*( 1) H 5 - N 9 0.01234 0.49144 111. BD*( 1) H 6 - B 10 0.00614 0.50948 112. BD*( 1) N 7 - B 10 0.01540 0.50528 113. BD*( 1) N 7 - B 11 0.01540 0.50528 114. BD*( 2) N 7 - B 11 0.17643 0.06323 119(v),117(v),92(g),88(g) 115. BD*( 1) N 8 - B 11 0.01540 0.50528 116. BD*( 1) N 8 - B 12 0.01540 0.50528 117. BD*( 2) N 8 - B 12 0.17643 0.06323 119(v),114(v),102(g),98(g) 118. BD*( 1) N 9 - B 10 0.01540 0.50528 119. BD*( 2) N 9 - B 10 0.17643 0.06323 114(v),117(v),82(g),78(g) 120. BD*( 1) N 9 - B 12 0.01540 0.50528 ------------------------------- Total Lewis 41.27961 ( 98.2848%) Valence non-Lewis 0.67713 ( 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-274|SP|RB3LYP|6-31G(d,p)|B3H6N3|KVM12|09-Ma r-2015|0||# b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=u ltrafine scf=conver=9||Borazine NBO||0,1|H,0,0.,2.419164,0.|H,0,-2.291 447,1.322967,0.|H,0,-2.095058,-1.209582,0.|H,0,0.,-2.645935,0.|H,0,2.0 95058,-1.209582,0.|H,0,2.291447,1.322967,0.|N,0,0.,1.409459,0.|N,0,-1. 220627,-0.704729,0.|N,0,1.220627,-0.704729,0.|B,0,1.256434,0.725403,0. |B,0,-1.256434,0.725403,0.|B,0,0.,-1.450805,0.||Version=EM64W-G09RevD. 01|State=1-A1|HF=-242.6845997|RMSD=7.995e-010|Dipole=0.,0.0000065,0.|Q uadrupole=0.8861653,0.8860609,-1.7722262,0.,0.,0.|PG=C02V [C2(H1B1N1H1 ),SGV(B2H4N2)]||@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 11:50:23 2015.