Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7080. 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 10-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jr1416\2nd Year Comp Labs\Molecular Modelling\JR_Boraz ine_SYM_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------------- Borazine Frequency Analysis --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.09511 -1.20961 0. H 0. -2.6459 0. H 2.09511 -1.20961 0. H 2.29142 1.32295 0. H 0. 2.41923 0. H -2.29142 1.32295 0. N 0. 1.40948 0. N 1.22064 -0.70474 0. N -1.22064 -0.70474 0. B 1.25658 0.72548 0. B -1.25658 0.72548 0. B 0. -1.45097 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.095113 -1.209614 0.000000 2 1 0 0.000000 -2.645900 0.000000 3 1 0 2.095113 -1.209614 0.000000 4 1 0 2.291417 1.322950 0.000000 5 1 0 0.000000 2.419229 0.000000 6 1 0 -2.291417 1.322950 0.000000 7 7 0 0.000000 1.409478 0.000000 8 7 0 1.220644 -0.704739 0.000000 9 7 0 -1.220644 -0.704739 0.000000 10 5 0 1.256576 0.725484 0.000000 11 5 0 -1.256576 0.725484 0.000000 12 5 0 0.000000 -1.450969 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540161 0.000000 3 H 4.190226 2.540161 0.000000 4 H 5.065128 4.582833 2.540161 0.000000 5 H 4.190227 5.065129 4.190227 2.540161 0.000000 6 H 2.540161 4.582833 5.065128 4.582834 2.540161 7 N 3.353974 4.055378 3.353974 2.293050 1.009751 8 N 3.353974 2.293050 1.009750 2.293050 3.353975 9 N 1.009750 2.293050 3.353974 4.055379 3.353975 10 B 3.870197 3.597946 2.108969 1.194932 2.108970 11 B 2.108969 3.597946 3.870197 3.597947 2.108970 12 B 2.108969 1.194931 2.108969 3.597946 3.870198 6 7 8 9 10 6 H 0.000000 7 N 2.293050 0.000000 8 N 4.055379 2.441288 0.000000 9 N 2.293050 2.441288 2.441288 0.000000 10 B 3.597947 1.430675 1.430674 2.860447 0.000000 11 B 1.194932 1.430675 2.860447 1.430674 2.513152 12 B 3.597946 2.860447 1.430675 1.430675 2.513152 11 12 11 B 0.000000 12 B 2.513152 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 2.095113 -1.209614 2 1 0 0.000000 0.000000 -2.645900 3 1 0 0.000000 -2.095113 -1.209614 4 1 0 0.000000 -2.291417 1.322950 5 1 0 0.000000 0.000000 2.419229 6 1 0 0.000000 2.291417 1.322950 7 7 0 0.000000 0.000000 1.409478 8 7 0 0.000000 -1.220644 -0.704739 9 7 0 0.000000 1.220644 -0.704739 10 5 0 0.000000 -1.256576 0.725484 11 5 0 0.000000 1.256576 0.725484 12 5 0 0.000000 0.000000 -1.450969 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684035 5.2684018 2.6342013 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 197.7426830686 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) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (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) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=33472902. 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) = -242.684599585 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33414486. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.70D-15 3.70D-09 XBig12= 4.71D+01 3.45D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.70D-15 3.70D-09 XBig12= 4.48D+00 6.04D-01. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 5.97D-02 4.59D-02. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 2.73D-04 2.52D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 3.83D-07 9.99D-05. 24 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 2.86D-10 2.58D-06. 4 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 2.95D-13 1.19D-07. InvSVY: IOpt=1 It= 1 EMax= 2.93D-15 Solved reduced A of dimension 163 with 27 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) Virtual (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (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) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12494 0.16900 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28694 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42102 0.45498 0.45498 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87425 0.88027 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20957 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31027 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80264 1.80265 1.84794 1.84794 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98902 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35655 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47243 2.49616 2.49616 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71118 2.71118 2.73524 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56571 3.62911 3.62911 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16617 4.31300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455298 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779577 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455298 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779575 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455297 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779575 7 N 0.002242 -0.000062 0.002242 -0.037326 0.356184 -0.037326 8 N 0.002242 -0.037324 0.356186 -0.037325 0.002242 -0.000062 9 N 0.356186 -0.037324 0.002242 -0.000062 0.002242 -0.037325 10 B 0.000832 0.002907 -0.030042 0.383124 -0.030042 0.002907 11 B -0.030042 0.002907 0.000832 0.002907 -0.030042 0.383124 12 B -0.030044 0.383125 -0.030044 0.002907 0.000832 0.002907 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356186 0.000832 -0.030042 -0.030044 2 H -0.000062 -0.037324 -0.037324 0.002907 0.002907 0.383125 3 H 0.002242 0.356186 0.002242 -0.030042 0.000832 -0.030044 4 H -0.037326 -0.037325 -0.000062 0.383124 0.002907 0.002907 5 H 0.356184 0.002242 0.002242 -0.030042 -0.030042 0.000832 6 H -0.037326 -0.000062 -0.037325 0.002907 0.383124 0.002907 7 N 6.335075 -0.026639 -0.026639 0.460174 0.460174 -0.017041 8 N -0.026639 6.335050 -0.026645 0.460176 -0.017039 0.460179 9 N -0.026639 -0.026645 6.335050 -0.017039 0.460176 0.460179 10 B 0.460174 0.460176 -0.017039 3.477656 -0.009028 -0.009023 11 B 0.460174 -0.017039 0.460176 -0.009028 3.477656 -0.009023 12 B -0.017041 0.460179 0.460179 -0.009023 -0.009023 3.477680 Mulliken charges: 1 1 H 0.250384 2 H -0.086726 3 H 0.250384 4 H -0.086722 5 H 0.250384 6 H -0.086722 7 N -0.471059 8 N -0.471041 9 N -0.471041 10 B 0.307397 11 B 0.307397 12 B 0.307365 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220675 8 N -0.220658 9 N -0.220658 10 B 0.220676 11 B 0.220676 12 B 0.220638 APT charges: 1 1 H 0.188870 2 H -0.206390 3 H 0.188870 4 H -0.206388 5 H 0.188860 6 H -0.206388 7 N -0.820467 8 N -0.820432 9 N -0.820432 10 B 0.837949 11 B 0.837949 12 B 0.838000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631607 8 N -0.631563 9 N -0.631563 10 B 0.631561 11 B 0.631561 12 B 0.631610 Electronic spatial extent (au): = 476.2636 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= -36.8218 YY= -33.2431 ZZ= -33.2432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3858 YY= 1.1930 ZZ= 1.1928 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 14.3915 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -14.3915 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.6063 YYYY= -303.8711 ZZZZ= -303.8717 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.7559 XXZZ= -61.7561 YYZZ= -101.2905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977426830686D+02 E-N=-9.594875621382D+02 KE= 2.403795273887D+02 Symmetry A1 KE= 1.512549394783D+02 Symmetry A2 KE= 2.950885349724D+00 Symmetry B1 KE= 5.237086384547D+00 Symmetry B2 KE= 8.093661617610D+01 Exact polarizability: 27.642 0.000 62.447 0.000 0.000 62.446 Approx polarizability: 40.291 0.000 84.828 0.000 0.000 84.828 ******************************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 Frequency Analysis Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56573 0.16527 2 H 1 S Ryd( 2S) 0.00101 0.62900 3 H 1 px Ryd( 2p) 0.00039 2.26810 4 H 1 py Ryd( 2p) 0.00049 2.94722 5 H 1 pz Ryd( 2p) 0.00040 2.65616 6 H 2 S Val( 1S) 1.07585 0.01000 7 H 2 S Ryd( 2S) 0.00025 0.73746 8 H 2 px Ryd( 2p) 0.00001 2.22599 9 H 2 py Ryd( 2p) 0.00001 2.39949 10 H 2 pz Ryd( 2p) 0.00042 2.96325 11 H 3 S Val( 1S) 0.56573 0.16527 12 H 3 S Ryd( 2S) 0.00101 0.62900 13 H 3 px Ryd( 2p) 0.00039 2.26810 14 H 3 py Ryd( 2p) 0.00049 2.94722 15 H 3 pz Ryd( 2p) 0.00040 2.65616 16 H 4 S Val( 1S) 1.07585 0.01000 17 H 4 S Ryd( 2S) 0.00025 0.73747 18 H 4 px Ryd( 2p) 0.00001 2.22599 19 H 4 py Ryd( 2p) 0.00032 2.82231 20 H 4 pz Ryd( 2p) 0.00011 2.54043 21 H 5 S Val( 1S) 0.56573 0.16527 22 H 5 S Ryd( 2S) 0.00101 0.62900 23 H 5 px Ryd( 2p) 0.00039 2.26810 24 H 5 py Ryd( 2p) 0.00035 2.51063 25 H 5 pz Ryd( 2p) 0.00053 3.09275 26 H 6 S Val( 1S) 1.07585 0.01000 27 H 6 S Ryd( 2S) 0.00025 0.73747 28 H 6 px Ryd( 2p) 0.00001 2.22599 29 H 6 py Ryd( 2p) 0.00032 2.82231 30 H 6 pz Ryd( 2p) 0.00011 2.54043 31 N 7 S Cor( 1S) 1.99943 -14.13064 32 N 7 S Val( 2S) 1.38326 -0.58958 33 N 7 S Ryd( 3S) 0.00034 1.59066 34 N 7 S Ryd( 4S) 0.00002 3.78953 35 N 7 px Val( 2p) 1.62704 -0.22312 36 N 7 px Ryd( 3p) 0.00005 0.82006 37 N 7 py Val( 2p) 1.60172 -0.28166 38 N 7 py Ryd( 3p) 0.00094 1.15451 39 N 7 pz Val( 2p) 1.48618 -0.22333 40 N 7 pz Ryd( 3p) 0.00238 1.28099 41 N 7 dxy Ryd( 3d) 0.00004 1.98330 42 N 7 dxz Ryd( 3d) 0.00007 1.94397 43 N 7 dyz Ryd( 3d) 0.00014 2.54159 44 N 7 dx2y2 Ryd( 3d) 0.00031 2.44625 45 N 7 dz2 Ryd( 3d) 0.00048 2.64658 46 N 8 S Cor( 1S) 1.99943 -14.13064 47 N 8 S Val( 2S) 1.38326 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59068 49 N 8 S Ryd( 4S) 0.00002 3.78950 50 N 8 px Val( 2p) 1.62704 -0.22312 51 N 8 px Ryd( 3p) 0.00005 0.82006 52 N 8 py Val( 2p) 1.51507 -0.23791 53 N 8 py Ryd( 3p) 0.00202 1.24937 54 N 8 pz Val( 2p) 1.57284 -0.26708 55 N 8 pz Ryd( 3p) 0.00130 1.18613 56 N 8 dxy Ryd( 3d) 0.00006 1.95380 57 N 8 dxz Ryd( 3d) 0.00005 1.97347 58 N 8 dyz Ryd( 3d) 0.00033 2.68401 59 N 8 dx2y2 Ryd( 3d) 0.00040 2.42209 60 N 8 dz2 Ryd( 3d) 0.00021 2.52832 61 N 9 S Cor( 1S) 1.99943 -14.13064 62 N 9 S Val( 2S) 1.38326 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59068 64 N 9 S Ryd( 4S) 0.00002 3.78950 65 N 9 px Val( 2p) 1.62704 -0.22312 66 N 9 px Ryd( 3p) 0.00005 0.82006 67 N 9 py Val( 2p) 1.51507 -0.23791 68 N 9 py Ryd( 3p) 0.00202 1.24937 69 N 9 pz Val( 2p) 1.57284 -0.26708 70 N 9 pz Ryd( 3p) 0.00130 1.18613 71 N 9 dxy Ryd( 3d) 0.00006 1.95380 72 N 9 dxz Ryd( 3d) 0.00005 1.97347 73 N 9 dyz Ryd( 3d) 0.00033 2.68401 74 N 9 dx2y2 Ryd( 3d) 0.00040 2.42209 75 N 9 dz2 Ryd( 3d) 0.00021 2.52832 76 B 10 S Cor( 1S) 1.99917 -6.65184 77 B 10 S Val( 2S) 0.62940 0.07001 78 B 10 S Ryd( 3S) 0.00092 0.77014 79 B 10 S Ryd( 4S) 0.00018 3.14038 80 B 10 px Val( 2p) 0.37016 0.01426 81 B 10 px Ryd( 3p) 0.00048 0.44322 82 B 10 py Val( 2p) 0.68983 0.19761 83 B 10 py Ryd( 3p) 0.00365 0.57867 84 B 10 pz Val( 2p) 0.54926 0.19360 85 B 10 pz Ryd( 3p) 0.00446 0.49237 86 B 10 dxy Ryd( 3d) 0.00072 1.52590 87 B 10 dxz Ryd( 3d) 0.00102 1.56178 88 B 10 dyz Ryd( 3d) 0.00150 2.20026 89 B 10 dx2y2 Ryd( 3d) 0.00081 1.97107 90 B 10 dz2 Ryd( 3d) 0.00146 2.01977 91 B 11 S Cor( 1S) 1.99917 -6.65184 92 B 11 S Val( 2S) 0.62940 0.07001 93 B 11 S Ryd( 3S) 0.00092 0.77014 94 B 11 S Ryd( 4S) 0.00018 3.14038 95 B 11 px Val( 2p) 0.37016 0.01426 96 B 11 px Ryd( 3p) 0.00048 0.44322 97 B 11 py Val( 2p) 0.68983 0.19761 98 B 11 py Ryd( 3p) 0.00365 0.57867 99 B 11 pz Val( 2p) 0.54926 0.19360 100 B 11 pz Ryd( 3p) 0.00446 0.49237 101 B 11 dxy Ryd( 3d) 0.00072 1.52590 102 B 11 dxz Ryd( 3d) 0.00102 1.56178 103 B 11 dyz Ryd( 3d) 0.00150 2.20026 104 B 11 dx2y2 Ryd( 3d) 0.00081 1.97107 105 B 11 dz2 Ryd( 3d) 0.00146 2.01977 106 B 12 S Cor( 1S) 1.99917 -6.65184 107 B 12 S Val( 2S) 0.62940 0.07001 108 B 12 S Ryd( 3S) 0.00092 0.77013 109 B 12 S Ryd( 4S) 0.00018 3.14038 110 B 12 px Val( 2p) 0.37017 0.01426 111 B 12 px Ryd( 3p) 0.00048 0.44321 112 B 12 py Val( 2p) 0.47898 0.19159 113 B 12 py Ryd( 3p) 0.00486 0.44922 114 B 12 pz Val( 2p) 0.76011 0.19962 115 B 12 pz Ryd( 3p) 0.00325 0.62179 116 B 12 dxy Ryd( 3d) 0.00117 1.57971 117 B 12 dxz Ryd( 3d) 0.00057 1.50797 118 B 12 dyz Ryd( 3d) 0.00190 2.02964 119 B 12 dx2y2 Ryd( 3d) 0.00073 1.95013 120 B 12 dz2 Ryd( 3d) 0.00113 2.21133 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43198 0.00000 0.56573 0.00228 0.56802 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43198 0.00000 0.56573 0.00228 0.56802 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43198 0.00000 0.56573 0.00228 0.56802 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10241 1.99943 6.09820 0.00478 8.10241 N 8 -1.10241 1.99943 6.09820 0.00478 8.10241 N 9 -1.10241 1.99943 6.09820 0.00478 8.10241 B 10 0.74697 1.99917 2.23866 0.01520 4.25303 B 11 0.74697 1.99917 2.23866 0.01520 4.25303 B 12 0.74696 1.99917 2.23866 0.01521 4.25304 ======================================================================= * 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( 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 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27972 0.72028 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28392 ( 97.613% of 30) ================== ============================ Total Lewis 41.27972 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67703 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72028 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 9 ( 28.08%) 0.5299* H 1 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 2. (1.98670) BD ( 1) H 2 - B 12 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0000 0.0192 ( 45.97%) 0.6780* B 12 s( 37.48%)p 1.67( 62.46%)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 3. (1.98495) 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 10 ( 54.03%) 0.7351* H 4 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( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.6840 0.0233 0.3949 -0.0134 0.0000 0.0000 -0.0204 -0.0144 -0.0053 5. (1.98495) BD ( 1) H 5 - N 7 ( 28.08%) 0.5299* H 5 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 6. (1.98670) BD ( 1) H 6 - B 11 ( 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 11 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0000 0.0000 0.6840 -0.0233 0.3949 -0.0134 0.0000 0.0000 0.0204 -0.0144 -0.0053 7. (1.98438) 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 -0.5587 0.0174 -0.0032 0.0000 0.0000 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0315 0.0134 8. (1.98438) 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 0.5587 -0.0174 0.0032 0.0000 0.0000 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 -0.0315 -0.0134 9. (1.82090) 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. (1.98438) BD ( 1) N 8 - B 10 ( 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 -0.0081 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 0.5587 -0.0174 0.0032 0.0000 0.0000 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0046 0.0491 11. (1.82089) BD ( 2) N 8 - B 10 ( 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 0.0037 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 -0.0606 0.0000 0.0000 0.0000 12. (1.98438) 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 -0.6461 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 -0.5587 0.0174 -0.0032 0.0000 0.0000 0.7036 0.0572 -0.4321 0.0085 0.0000 0.0000 0.0417 0.0266 0.0049 13. (1.98438) BD ( 1) N 9 - B 11 ( 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 -0.0081 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 0.5587 -0.0174 0.0032 0.0000 0.0000 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0046 0.0491 14. (1.98438) 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 0.6461 -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 -0.5587 0.0174 -0.0032 0.0000 0.0000 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0266 0.0049 15. (1.82090) BD ( 2) N 9 - B 12 ( 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 -0.0042 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 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 0.1036 -0.0598 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 0.5000 0.8660 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.91( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 0.0000 -0.0348 27. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 29. (0.00001) RY*( 4) H 2 s( 0.16%)p99.99( 99.84%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 -0.1036 -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%)p64.91( 98.48%) 34. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0301 0.0174 35. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00001) RY*( 3) H 4 s( 0.12%)p99.99( 99.88%) 37. (0.00001) RY*( 4) H 4 s( 0.04%)p99.99( 99.96%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.0000 0.1196 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 1.0000 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.91( 98.48%) 42. (0.00026) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 0.0301 0.0174 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( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0000 0.0000 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 -0.1305 -0.2256 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( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1931 0.0000 0.0000 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0090 0.4328 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( 18.32%)p 0.30( 5.47%)d 4.16( 76.20%) 54. (0.00001) RY*( 9) N 7 s( 0.02%)p83.11( 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( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0000 0.0000 -0.0034 -0.8328 -0.0020 -0.4809 0.0000 0.0000 -0.2257 0.0650 0.1129 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( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1931 0.0000 0.0000 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 -0.2755 -0.0599 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 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( 11.65%)p 0.51( 5.94%)d 7.08( 82.41%) 63. (0.00002) RY*( 8) N 8 s( 6.48%)p 0.09( 0.55%)d14.35( 92.97%) 64. (0.00002) RY*( 9) N 8 s( 0.22%)p 7.83( 1.72%)d99.99( 98.06%) 65. (0.00000) RY*(10) N 8 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0000 0.0000 0.0034 0.8328 -0.0020 -0.4809 0.0000 0.0000 0.2257 0.0650 0.1129 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( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1931 0.0000 0.0000 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 -0.2755 -0.0599 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 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( 11.65%)p 0.51( 5.94%)d 7.08( 82.41%) 73. (0.00002) RY*( 8) N 9 s( 6.48%)p 0.09( 0.55%)d14.35( 92.97%) 74. (0.00002) RY*( 9) N 9 s( 0.22%)p 7.83( 1.72%)d99.99( 98.06%) 75. (0.00000) RY*(10) N 9 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0000 0.0000 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3829 -0.1521 -0.1675 77. (0.00272) 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 0.0144 0.9311 0.0054 0.0000 0.0000 0.0258 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2762 -0.0532 -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( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0000 0.0000 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0963 0.1396 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 0.0000 0.0000 0.0000 0.5341 -0.2872 0.0000 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 24.85%)p 0.53( 13.11%)d 2.50( 62.04%) 84. (0.00001) RY*( 9) B 10 s( 1.64%)p 1.29( 2.11%)d58.82( 96.26%) 85. (0.00000) RY*(10) B 10 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 86. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0000 0.0000 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 -0.1521 -0.1675 87. (0.00272) 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 0.0144 0.9311 0.0054 0.0000 0.0000 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2762 -0.0532 -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( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0000 0.0000 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0963 0.1396 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 0.0000 0.0000 0.0000 -0.5158 -0.3190 0.0000 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 24.85%)p 0.53( 13.11%)d 2.50( 62.04%) 94. (0.00001) RY*( 9) B 11 s( 1.64%)p 1.29( 2.11%)d58.82( 96.26%) 95. (0.00000) RY*(10) B 11 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0000 0.0000 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.1796 0.4069 97. (0.00272) RY*( 2) B 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 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( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0000 0.0000 0.0000 0.0000 0.0297 -0.1713 0.0000 0.0000 0.0000 0.1859 0.2608 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 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 0.0000 0.0000 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 -0.1573 -0.2995 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.22%)d 0.58( 36.78%) 0.0000 0.0000 0.0000 0.0000 0.0025 0.7951 0.0000 0.0000 0.0000 0.0000 -0.0184 0.6062 0.0000 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 36.90%)d 1.71( 63.10%) 104. (0.00001) RY*( 9) B 12 s( 4.40%)p 0.25( 1.12%)d21.46( 94.48%) 105. (0.00000) RY*(10) B 12 s( 22.08%)p 0.64( 14.10%)d 2.89( 63.82%) 106. (0.01234) BD*( 1) H 1 - N 9 ( 71.92%) 0.8481* H 1 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 107. (0.00614) BD*( 1) H 2 - B 12 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 0.0000 -0.0192 ( 54.03%) -0.7351* B 12 s( 37.48%)p 1.67( 62.46%)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 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 10 ( 45.97%) 0.6780* H 4 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( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0000 0.0000 0.6840 -0.0233 -0.3949 0.0134 0.0000 0.0000 0.0204 0.0144 0.0053 110. (0.01234) BD*( 1) H 5 - N 7 ( 71.92%) 0.8481* H 5 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 111. (0.00614) BD*( 1) H 6 - B 11 ( 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 11 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0000 0.0000 -0.6840 0.0233 -0.3949 0.0134 0.0000 0.0000 -0.0204 0.0144 0.0053 112. (0.01539) 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 0.5587 -0.0174 0.0032 0.0000 0.0000 0.7260 0.0213 0.3932 0.0538 0.0000 0.0000 0.0360 -0.0315 -0.0134 113. (0.01539) 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 -0.5587 0.0174 -0.0032 0.0000 0.0000 0.7260 0.0213 -0.3932 -0.0538 0.0000 0.0000 0.0360 0.0315 0.0134 114. (0.17642) 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. (0.01539) BD*( 1) N 8 - B 10 ( 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 0.0081 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 -0.5587 0.0174 -0.0032 0.0000 0.0000 -0.0224 0.0359 0.8253 0.0453 0.0000 0.0000 0.0057 -0.0046 -0.0491 116. (0.17642) BD*( 2) N 8 - B 10 ( 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 -0.0037 -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 0.0606 0.0000 0.0000 0.0000 117. (0.01539) 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 0.6461 -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 0.5587 -0.0174 0.0032 0.0000 0.0000 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 -0.0266 -0.0049 118. (0.01539) BD*( 1) N 9 - B 11 ( 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 0.0081 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 -0.5587 0.0174 -0.0032 0.0000 0.0000 0.0224 -0.0359 0.8253 0.0453 0.0000 0.0000 -0.0057 -0.0046 -0.0491 119. (0.01539) 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 -0.6461 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 0.5587 -0.0174 0.0032 0.0000 0.0000 0.7036 0.0572 0.4321 -0.0085 0.0000 0.0000 0.0417 -0.0266 -0.0049 120. (0.17643) BD*( 2) N 9 - B 12 ( 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 0.0042 -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 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 10 1.4 270.0 5.5 270.0 4.1 179.1 270.0 2.3 11. BD ( 2) N 8 - B 10 1.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 12. BD ( 1) N 8 - B 12 121.4 90.0 125.5 90.0 4.1 60.9 270.0 2.3 13. BD ( 1) N 9 - B 11 1.4 90.0 5.5 90.0 4.1 179.1 90.0 2.3 14. BD ( 1) N 9 - B 12 121.4 270.0 125.5 270.0 4.1 60.9 90.0 2.3 15. BD ( 2) N 9 - B 12 121.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 114. BD*( 2) N 7 - B 11 118.6 90.0 90.0 0.0 90.0 90.0 0.0 90.0 116. BD*( 2) N 8 - B 10 1.4 270.0 90.0 0.0 90.0 90.0 0.0 90.0 120. BD*( 2) N 9 - B 12 121.4 270.0 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 9 / 86. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 /113. BD*( 1) N 7 - B 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /117. BD*( 1) N 8 - B 12 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /118. BD*( 1) N 9 - B 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 9 /119. BD*( 1) N 9 - B 12 1.12 1.12 0.032 2. BD ( 1) H 2 - B 12 / 56. RY*( 1) N 8 0.70 1.88 0.032 2. BD ( 1) H 2 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 2. BD ( 1) H 2 - B 12 /115. BD*( 1) N 8 - B 10 3.38 0.91 0.050 2. BD ( 1) H 2 - B 12 /118. BD*( 1) N 9 - B 11 3.38 0.91 0.050 3. BD ( 1) H 3 - N 8 / 76. RY*( 1) B 10 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 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 8 /115. BD*( 1) N 8 - B 10 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /117. BD*( 1) N 8 - B 12 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /119. BD*( 1) N 9 - B 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 4. BD ( 1) H 4 - B 10 / 56. RY*( 1) N 8 0.70 1.88 0.032 4. BD ( 1) H 4 - B 10 /113. BD*( 1) N 7 - B 11 3.38 0.91 0.050 4. BD ( 1) H 4 - B 10 /117. BD*( 1) N 8 - B 12 3.38 0.91 0.050 5. BD ( 1) H 5 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 / 86. RY*( 1) B 11 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /113. BD*( 1) N 7 - B 11 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /115. BD*( 1) N 8 - B 10 1.83 1.12 0.040 5. BD ( 1) H 5 - N 7 /118. BD*( 1) N 9 - B 11 1.83 1.12 0.040 6. BD ( 1) H 6 - B 11 / 46. RY*( 1) N 7 0.70 1.88 0.032 6. BD ( 1) H 6 - B 11 / 66. RY*( 1) N 9 0.70 1.88 0.032 6. BD ( 1) H 6 - B 11 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 6. BD ( 1) H 6 - B 11 /119. 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 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /110. BD*( 1) H 5 - N 7 1.64 1.18 0.039 7. BD ( 1) N 7 - B 10 /111. BD*( 1) H 6 - B 11 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /113. BD*( 1) N 7 - B 11 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /118. BD*( 1) N 9 - 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 9 1.89 1.18 0.042 8. BD ( 1) N 7 - B 11 /109. BD*( 1) H 4 - B 10 1.52 1.20 0.038 8. BD ( 1) N 7 - B 11 /110. BD*( 1) H 5 - N 7 1.64 1.18 0.039 8. BD ( 1) N 7 - B 11 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 8. BD ( 1) N 7 - B 11 /115. BD*( 1) N 8 - B 10 0.63 1.19 0.025 9. BD ( 2) N 7 - B 11 / 39. RY*( 2) H 5 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 /116. BD*( 2) N 8 - B 10 37.57 0.33 0.100 10. BD ( 1) N 8 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 10. BD ( 1) N 8 - B 10 /107. BD*( 1) H 2 - B 12 1.52 1.20 0.038 10. BD ( 1) N 8 - B 10 /108. BD*( 1) H 3 - N 8 1.64 1.18 0.039 10. BD ( 1) N 8 - B 10 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 10 /117. BD*( 1) N 8 - B 12 5.00 1.19 0.069 10. BD ( 1) N 8 - B 10 /119. BD*( 1) N 9 - B 12 0.63 1.19 0.025 11. BD ( 2) N 8 - B 10 / 31. RY*( 2) H 3 0.74 2.54 0.040 11. BD ( 2) N 8 - B 10 / 98. RY*( 3) B 12 0.95 1.85 0.039 11. BD ( 2) N 8 - B 10 /102. RY*( 7) B 12 1.17 1.08 0.033 11. BD ( 2) N 8 - B 10 /116. BD*( 2) N 8 - B 10 0.72 0.33 0.014 11. BD ( 2) N 8 - B 10 /120. BD*( 2) N 9 - B 12 37.57 0.33 0.100 12. BD ( 1) N 8 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 12. BD ( 1) N 8 - B 12 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 12. BD ( 1) N 8 - B 12 /108. BD*( 1) H 3 - N 8 1.64 1.18 0.039 12. BD ( 1) N 8 - B 12 /109. BD*( 1) H 4 - B 10 1.52 1.20 0.038 12. BD ( 1) N 8 - B 12 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 12. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 10 5.00 1.19 0.069 13. BD ( 1) N 9 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 11 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 13. BD ( 1) N 9 - B 11 /107. BD*( 1) H 2 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 11 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 13. BD ( 1) N 9 - B 11 /117. BD*( 1) N 8 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 11 /119. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 1) N 9 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 14. BD ( 1) N 9 - B 12 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 14. BD ( 1) N 9 - B 12 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 14. BD ( 1) N 9 - B 12 /111. BD*( 1) H 6 - B 11 1.52 1.20 0.038 14. BD ( 1) N 9 - B 12 /113. BD*( 1) N 7 - B 11 0.63 1.19 0.025 14. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 11 5.00 1.19 0.069 15. BD ( 2) N 9 - B 12 / 23. RY*( 2) H 1 0.74 2.54 0.040 15. BD ( 2) N 9 - B 12 / 88. RY*( 3) B 11 0.95 1.85 0.039 15. BD ( 2) N 9 - B 12 / 92. RY*( 7) B 11 1.17 1.08 0.033 15. BD ( 2) N 9 - B 12 /114. BD*( 2) N 7 - B 11 37.57 0.33 0.100 15. BD ( 2) N 9 - B 12 /120. BD*( 2) N 9 - B 12 0.72 0.33 0.014 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 / 77. RY*( 2) B 10 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 10 0.75 14.64 0.094 17. CR ( 1) N 8 /117. BD*( 1) N 8 - B 12 0.75 14.64 0.094 18. CR ( 1) N 9 / 87. RY*( 2) B 11 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 11 0.75 14.64 0.094 18. CR ( 1) N 9 /119. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 19. CR ( 1) B 10 /110. BD*( 1) H 5 - N 7 0.94 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 /117. BD*( 1) N 8 - B 12 2.03 7.16 0.108 20. CR ( 1) B 11 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 20. CR ( 1) B 11 /110. BD*( 1) H 5 - N 7 0.94 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 /119. BD*( 1) N 9 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 21. CR ( 1) B 12 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 11 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 0.104 116. BD*( 2) N 8 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 116. BD*( 2) N 8 - B 10 / 82. RY*( 7) B 10 1.60 0.75 0.104 120. BD*( 2) N 9 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 120. BD*( 2) N 9 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 9 1.98495 -0.61480 113(v),117(v),118(g),119(g) 86(v),96(v) 2. BD ( 1) H 2 - B 12 1.98670 -0.40394 115(v),118(v),56(v),66(v) 3. BD ( 1) H 3 - N 8 1.98495 -0.61480 112(v),119(v),115(g),117(g) 76(v),96(v) 4. BD ( 1) H 4 - B 10 1.98670 -0.40394 113(v),117(v),46(v),56(v) 5. BD ( 1) H 5 - N 7 1.98495 -0.61480 115(v),118(v),112(g),113(g) 76(v),86(v) 6. BD ( 1) H 6 - B 11 1.98670 -0.40394 112(v),119(v),46(v),66(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68871 113(g),108(v),110(g),111(v) 87(v),118(v) 8. BD ( 1) N 7 - B 11 1.98438 -0.68871 112(g),106(v),110(g),109(v) 77(v),115(v) 9. BD ( 2) N 7 - B 11 1.82090 -0.27139 116(v),82(v),78(v),39(v) 114(g) 10. BD ( 1) N 8 - B 10 1.98438 -0.68871 117(g),110(v),108(g),107(v) 97(v),119(v) 11. BD ( 2) N 8 - B 10 1.82089 -0.27139 120(v),102(v),98(v),31(v) 116(g) 12. BD ( 1) N 8 - B 12 1.98438 -0.68871 115(g),106(v),108(g),109(v) 77(v),112(v) 13. BD ( 1) N 9 - B 11 1.98438 -0.68871 119(g),110(v),106(g),107(v) 97(v),117(v) 14. BD ( 1) N 9 - B 12 1.98438 -0.68871 118(g),108(v),106(g),111(v) 87(v),113(v) 15. BD ( 2) N 9 - B 12 1.82090 -0.27139 114(v),92(v),88(v),23(v) 120(g) 16. CR ( 1) N 7 1.99943 -14.13097 77(v),87(v),112(g),113(g) 17. CR ( 1) N 8 1.99943 -14.13097 77(v),97(v),115(g),117(g) 18. CR ( 1) N 9 1.99943 -14.13097 87(v),97(v),118(g),119(g) 19. CR ( 1) B 10 1.99917 -6.65247 113(v),117(v),108(v),110(v) 20. CR ( 1) B 11 1.99917 -6.65247 112(v),119(v),106(v),110(v) 21. CR ( 1) B 12 1.99917 -6.65247 115(v),118(v),106(v),108(v) 22. RY*( 1) H 1 0.00102 0.69913 23. RY*( 2) H 1 0.00039 2.26810 24. RY*( 3) H 1 0.00035 2.51063 25. RY*( 4) H 1 0.00001 3.01237 26. RY*( 1) H 2 0.00026 0.73511 27. RY*( 2) H 2 0.00001 2.22599 28. RY*( 3) H 2 0.00001 2.39949 29. RY*( 4) H 2 0.00001 2.96291 30. RY*( 1) H 3 0.00102 0.69913 31. RY*( 2) H 3 0.00039 2.26810 32. RY*( 3) H 3 0.00035 2.51063 33. RY*( 4) H 3 0.00001 3.01237 34. RY*( 1) H 4 0.00026 0.73512 35. RY*( 2) H 4 0.00001 2.22599 36. RY*( 3) H 4 0.00001 2.82214 37. RY*( 4) H 4 0.00001 2.54026 38. RY*( 1) H 5 0.00102 0.69913 39. RY*( 2) H 5 0.00039 2.26810 40. RY*( 3) H 5 0.00035 2.51063 41. RY*( 4) H 5 0.00001 3.01237 42. RY*( 1) H 6 0.00026 0.73512 43. RY*( 2) H 6 0.00001 2.22599 44. RY*( 3) H 6 0.00001 2.82214 45. RY*( 4) H 6 0.00001 2.54026 46. RY*( 1) N 7 0.00156 1.47217 47. RY*( 2) N 7 0.00095 1.19037 48. RY*( 3) N 7 0.00010 2.12744 49. RY*( 4) N 7 0.00009 1.25278 50. RY*( 5) N 7 0.00004 1.98326 51. RY*( 6) N 7 0.00003 2.50496 52. RY*( 7) N 7 0.00002 3.40402 53. RY*( 8) N 7 0.00001 2.34412 54. RY*( 9) N 7 0.00001 2.40549 55. RY*( 10) N 7 0.00000 1.51118 56. RY*( 1) N 8 0.00156 1.47218 57. RY*( 2) N 8 0.00095 1.19037 58. RY*( 3) N 8 0.00010 2.12747 59. RY*( 4) N 8 0.00009 1.25284 60. RY*( 5) N 8 0.00004 1.98326 61. RY*( 6) N 8 0.00002 3.41028 62. RY*( 7) N 8 0.00001 2.47995 63. RY*( 8) N 8 0.00002 2.28889 64. RY*( 9) N 8 0.00002 2.47943 65. RY*( 10) N 8 0.00000 1.51113 66. RY*( 1) N 9 0.00156 1.47218 67. RY*( 2) N 9 0.00095 1.19037 68. RY*( 3) N 9 0.00010 2.12747 69. RY*( 4) N 9 0.00009 1.25284 70. RY*( 5) N 9 0.00004 1.98326 71. RY*( 6) N 9 0.00002 3.41028 72. RY*( 7) N 9 0.00001 2.47995 73. RY*( 8) N 9 0.00002 2.28889 74. RY*( 9) N 9 0.00002 2.47943 75. RY*( 10) N 9 0.00000 1.51113 76. RY*( 1) B 10 0.00332 0.91847 77. RY*( 2) B 10 0.00272 0.42622 78. RY*( 3) B 10 0.00202 1.57571 79. RY*( 4) B 10 0.00072 0.92293 80. RY*( 5) B 10 0.00042 2.00895 81. RY*( 6) B 10 0.00021 2.78016 82. RY*( 7) B 10 0.00012 0.81076 83. RY*( 8) B 10 0.00000 2.20870 84. RY*( 9) B 10 0.00001 1.84924 85. RY*( 10) B 10 0.00000 1.14385 86. RY*( 1) B 11 0.00332 0.91847 87. RY*( 2) B 11 0.00272 0.42622 88. RY*( 3) B 11 0.00202 1.57570 89. RY*( 4) B 11 0.00072 0.92293 90. RY*( 5) B 11 0.00042 2.00895 91. RY*( 6) B 11 0.00021 2.78016 92. RY*( 7) B 11 0.00012 0.81076 93. RY*( 8) B 11 0.00000 2.20870 94. RY*( 9) B 11 0.00001 1.84924 95. RY*( 10) B 11 0.00000 1.14385 96. RY*( 1) B 12 0.00332 0.91846 97. RY*( 2) B 12 0.00272 0.42622 98. RY*( 3) B 12 0.00202 1.57571 99. RY*( 4) B 12 0.00072 0.92288 100. RY*( 5) B 12 0.00042 2.00895 101. RY*( 6) B 12 0.00021 2.78021 102. RY*( 7) B 12 0.00012 0.81074 103. RY*( 8) B 12 0.00000 1.14387 104. RY*( 9) B 12 0.00001 2.01642 105. RY*( 10) B 12 0.00000 2.04151 106. BD*( 1) H 1 - N 9 0.01234 0.49137 107. BD*( 1) H 2 - B 12 0.00614 0.50975 108. BD*( 1) H 3 - N 8 0.01234 0.49137 109. BD*( 1) H 4 - B 10 0.00614 0.50974 110. BD*( 1) H 5 - N 7 0.01234 0.49137 111. BD*( 1) H 6 - B 11 0.00614 0.50974 112. BD*( 1) N 7 - B 10 0.01539 0.50520 113. BD*( 1) N 7 - B 11 0.01539 0.50520 114. BD*( 2) N 7 - B 11 0.17642 0.06321 116(v),120(v),92(g),88(g) 115. BD*( 1) N 8 - B 10 0.01539 0.50520 116. BD*( 2) N 8 - B 10 0.17642 0.06321 114(v),120(v),82(g),78(g) 117. BD*( 1) N 8 - B 12 0.01539 0.50519 118. BD*( 1) N 9 - B 11 0.01539 0.50520 119. BD*( 1) N 9 - B 12 0.01539 0.50519 120. BD*( 2) N 9 - B 12 0.17643 0.06321 116(v),114(v),102(g),98(g) ------------------------------- Total Lewis 41.27972 ( 98.2850%) Valence non-Lewis 0.67703 ( 1.6120%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0013 -0.0012 -0.0012 3.4753 4.3539 6.8594 Low frequencies --- 289.7049 289.7804 404.4236 Diagonal vibrational polarizability: 14.1102468 7.3604364 7.3604861 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 B1 B1 Frequencies -- 289.7049 289.7804 404.4236 Red. masses -- 2.9243 2.9243 1.9250 Frc consts -- 0.1446 0.1447 0.1855 IR Inten -- 0.0000 0.0000 23.5183 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.00 0.00 -0.13 0.00 0.00 0.16 0.00 0.00 2 1 0.00 0.00 0.00 0.70 0.00 0.00 0.53 0.00 0.00 3 1 0.23 0.00 0.00 -0.13 0.00 0.00 0.16 0.00 0.00 4 1 -0.60 0.00 0.00 -0.35 0.00 0.00 0.53 0.00 0.00 5 1 0.00 0.00 0.00 0.27 0.00 0.00 0.16 0.00 0.00 6 1 0.60 0.00 0.00 -0.35 0.00 0.00 0.53 0.00 0.00 7 7 0.00 0.00 0.00 0.24 0.00 0.00 -0.13 0.00 0.00 8 7 0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 9 7 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 10 5 -0.20 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 11 5 0.20 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 12 5 0.00 0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 4 5 6 A1 B2 A2 Frequencies -- 525.0629 525.0679 710.4550 Red. masses -- 6.4515 6.4515 1.1572 Frc consts -- 1.0479 1.0480 0.3441 IR Inten -- 0.6343 0.6336 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.08 0.22 0.00 0.32 -0.08 -0.69 0.00 0.00 2 1 0.00 0.00 -0.36 0.00 -0.25 0.00 0.00 0.00 0.00 3 1 0.00 0.08 0.22 0.00 0.32 0.08 0.69 0.00 0.00 4 1 0.00 0.04 -0.28 0.00 -0.33 0.04 0.12 0.00 0.00 5 1 0.00 0.00 0.36 0.00 0.18 0.00 0.00 0.00 0.00 6 1 0.00 -0.04 -0.28 0.00 -0.33 -0.04 -0.12 0.00 0.00 7 7 0.00 0.00 0.37 0.00 -0.18 0.00 0.00 0.00 0.00 8 7 0.00 0.24 -0.04 0.00 0.23 0.24 -0.06 0.00 0.00 9 7 0.00 -0.24 -0.04 0.00 0.23 -0.24 0.06 0.00 0.00 10 5 0.00 0.21 0.01 0.00 -0.24 0.21 -0.05 0.00 0.00 11 5 0.00 -0.21 0.01 0.00 -0.24 -0.21 0.05 0.00 0.00 12 5 0.00 0.00 -0.36 0.00 0.13 0.00 0.00 0.00 0.00 7 8 9 B1 B1 A1 Frequencies -- 710.5534 732.5971 864.4482 Red. masses -- 1.1572 1.2624 7.4065 Frc consts -- 0.3442 0.3992 3.2609 IR Inten -- 0.0009 59.7975 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.40 0.00 0.00 0.56 0.00 0.00 0.00 0.36 -0.21 2 1 -0.13 0.00 0.00 0.08 0.00 0.00 0.00 0.00 -0.02 3 1 -0.40 0.00 0.00 0.56 0.00 0.00 0.00 -0.36 -0.21 4 1 0.07 0.00 0.00 0.08 0.00 0.00 0.00 -0.02 0.01 5 1 0.80 0.00 0.00 0.57 0.00 0.00 0.00 0.00 0.41 6 1 0.07 0.00 0.00 0.08 0.00 0.00 0.00 0.02 0.01 7 7 -0.07 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.41 8 7 0.04 0.00 0.00 0.02 0.00 0.00 0.00 -0.35 -0.20 9 7 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.35 -0.20 10 5 -0.03 0.00 0.00 -0.09 0.00 0.00 0.00 -0.01 0.00 11 5 -0.03 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 0.00 12 5 0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 10 11 12 B1 A2 B1 Frequencies -- 927.5506 927.5662 936.9645 Red. masses -- 1.4801 1.4801 1.4554 Frc consts -- 0.7503 0.7503 0.7528 IR Inten -- 0.0003 0.0000 236.2567 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.00 0.00 -0.16 0.00 0.00 -0.28 0.00 0.00 2 1 0.78 0.00 0.00 0.00 0.00 0.00 0.49 0.00 0.00 3 1 -0.09 0.00 0.00 0.16 0.00 0.00 -0.28 0.00 0.00 4 1 -0.39 0.00 0.00 -0.67 0.00 0.00 0.49 0.00 0.00 5 1 0.18 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 6 1 -0.39 0.00 0.00 0.67 0.00 0.00 0.49 0.00 0.00 7 7 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 8 7 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 9 7 0.03 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 10 5 0.08 0.00 0.00 0.14 0.00 0.00 -0.10 0.00 0.00 11 5 0.08 0.00 0.00 -0.14 0.00 0.00 -0.10 0.00 0.00 12 5 -0.17 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 13 14 15 A1 B2 A1 Frequencies -- 944.4992 944.5246 944.9381 Red. masses -- 1.6466 1.6462 5.7201 Frc consts -- 0.8654 0.8653 3.0092 IR Inten -- 0.0039 0.0040 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.18 0.22 0.00 0.01 0.18 0.00 0.01 0.00 2 1 0.00 0.00 -0.13 0.00 0.70 0.00 0.00 0.00 -0.42 3 1 0.00 -0.18 0.22 0.00 0.01 -0.18 0.00 -0.01 0.00 4 1 0.00 0.37 0.49 0.00 0.07 0.36 0.00 -0.35 0.22 5 1 0.00 0.00 -0.10 0.00 0.32 0.00 0.00 0.00 0.01 6 1 0.00 -0.37 0.49 0.00 0.07 -0.36 0.00 0.35 0.22 7 7 0.00 0.00 -0.09 0.00 0.05 0.00 0.00 0.00 -0.01 8 7 0.00 -0.06 0.01 0.00 -0.05 -0.06 0.00 0.01 0.00 9 7 0.00 0.06 0.01 0.00 -0.05 0.06 0.00 -0.01 0.00 10 5 0.00 0.11 0.05 0.00 -0.07 0.10 0.00 -0.34 0.20 11 5 0.00 -0.11 0.05 0.00 -0.07 -0.10 0.00 0.34 0.20 12 5 0.00 0.00 -0.13 0.00 0.11 0.00 0.00 0.00 -0.40 16 17 18 B2 A1 B2 Frequencies -- 1051.8733 1080.6860 1080.7118 Red. masses -- 1.0306 1.2598 1.2599 Frc consts -- 0.6718 0.8669 0.8670 IR Inten -- 0.0000 0.1997 0.1987 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.15 -0.26 0.00 0.28 0.45 0.00 0.13 0.28 2 1 0.00 0.49 0.00 0.00 0.00 -0.05 0.00 -0.52 0.00 3 1 0.00 -0.15 0.26 0.00 -0.28 0.45 0.00 0.13 -0.28 4 1 0.00 -0.25 -0.43 0.00 -0.20 -0.40 0.00 -0.17 -0.20 5 1 0.00 0.30 0.00 0.00 0.00 -0.04 0.00 0.62 0.00 6 1 0.00 -0.25 0.43 0.00 0.20 -0.40 0.00 -0.17 0.20 7 7 0.00 0.02 0.00 0.00 0.00 -0.04 0.00 0.10 0.00 8 7 0.00 -0.01 0.02 0.00 -0.06 0.06 0.00 0.00 -0.06 9 7 0.00 -0.01 -0.02 0.00 0.06 0.06 0.00 0.00 0.06 10 5 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 -0.05 0.01 11 5 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.05 -0.01 12 5 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.02 0.00 19 20 21 B2 B2 A1 Frequencies -- 1245.2888 1314.1456 1400.1307 Red. masses -- 4.3239 1.4703 1.9480 Frc consts -- 3.9507 1.4960 2.2500 IR Inten -- 0.0000 0.0000 10.9642 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.23 -0.48 2 1 0.00 -0.28 0.00 0.00 -0.24 0.00 0.00 0.00 -0.10 3 1 0.00 -0.19 0.33 0.00 -0.26 0.44 0.00 0.23 -0.48 4 1 0.00 0.14 0.25 0.00 0.12 0.21 0.00 -0.16 -0.38 5 1 0.00 0.38 0.00 0.00 0.51 0.00 0.00 0.00 -0.09 6 1 0.00 0.14 -0.25 0.00 0.12 -0.21 0.00 0.16 -0.38 7 7 0.00 0.15 0.00 0.00 -0.11 0.00 0.00 0.00 -0.08 8 7 0.00 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.07 0.03 9 7 0.00 -0.07 -0.13 0.00 0.05 0.09 0.00 0.07 0.03 10 5 0.00 -0.14 -0.25 0.00 0.01 0.01 0.00 0.12 0.13 11 5 0.00 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.12 0.13 12 5 0.00 0.29 0.00 0.00 -0.01 0.00 0.00 0.00 -0.08 22 23 24 B2 A1 B2 Frequencies -- 1400.1697 1492.2421 1492.2507 Red. masses -- 1.9482 4.2285 4.2271 Frc consts -- 2.2503 5.5477 5.5459 IR Inten -- 10.9992 493.9089 493.8815 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.22 0.23 0.00 -0.30 -0.43 0.00 -0.08 -0.30 2 1 0.00 0.47 0.00 0.00 0.00 -0.20 0.00 0.25 0.00 3 1 0.00 0.22 -0.23 0.00 0.30 -0.43 0.00 -0.08 0.30 4 1 0.00 0.19 0.16 0.00 0.19 0.14 0.00 -0.09 0.19 5 1 0.00 0.61 0.00 0.00 0.00 0.09 0.00 -0.61 0.00 6 1 0.00 0.19 -0.16 0.00 -0.19 0.14 0.00 -0.09 -0.19 7 7 0.00 -0.07 0.00 0.00 0.00 0.09 0.00 0.28 0.00 8 7 0.00 0.04 0.07 0.00 -0.08 0.24 0.00 0.14 -0.08 9 7 0.00 0.04 -0.07 0.00 0.08 0.24 0.00 0.14 0.08 10 5 0.00 0.01 -0.12 0.00 -0.04 -0.24 0.00 -0.19 -0.04 11 5 0.00 0.01 0.12 0.00 0.04 -0.24 0.00 -0.19 0.04 12 5 0.00 -0.20 0.00 0.00 0.00 -0.17 0.00 -0.26 0.00 25 26 27 A1 B2 A1 Frequencies -- 2641.2519 2641.2769 2651.1780 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5159 4.5160 4.5592 IR Inten -- 283.5546 283.5531 0.0009 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.57 3 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 4 1 0.00 -0.35 0.20 0.00 0.61 -0.35 0.00 0.50 -0.29 5 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 6 1 0.00 0.35 0.20 0.00 0.61 0.35 0.00 -0.50 -0.29 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 -0.05 0.03 11 5 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 0.05 0.03 12 5 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.06 28 29 30 A1 A1 B2 Frequencies -- 3641.5189 3643.3256 3643.3642 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4131 8.4161 8.4163 IR Inten -- 0.0089 39.6985 39.7087 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.49 -0.28 0.00 -0.36 0.21 0.00 0.61 -0.35 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.49 -0.28 0.00 0.36 0.21 0.00 0.61 0.35 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.59 0.00 0.00 0.81 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.00 8 7 0.00 0.04 0.02 0.00 -0.03 -0.01 0.00 -0.04 -0.03 9 7 0.00 -0.04 0.02 0.00 0.03 -0.01 0.00 -0.04 0.03 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55941 342.55952 685.11894 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26840 5.26840 2.63420 Zero-point vibrational energy 245817.9 (Joules/Mol) 58.75190 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.82 416.93 581.87 755.45 755.45 (Kelvin) 1022.18 1022.33 1054.04 1243.75 1334.54 1334.56 1348.08 1358.92 1358.96 1359.55 1513.41 1554.86 1554.90 1791.69 1890.76 2014.47 2014.53 2147.00 2147.01 3800.17 3800.20 3814.45 5239.33 5241.93 5241.98 Zero-point correction= 0.093627 (Hartree/Particle) Thermal correction to Energy= 0.098837 Thermal correction to Enthalpy= 0.099781 Thermal correction to Gibbs Free Energy= 0.066156 Sum of electronic and zero-point Energies= -242.590972 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584819 Sum of electronic and thermal Free Energies= -242.618443 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.442 70.769 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 24.512 Vibrational 60.244 14.480 7.165 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.475 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.195 0.598 Q Log10(Q) Ln(Q) Total Bot 0.371800D-30 -30.429691 -70.066953 Total V=0 0.432213D+13 12.635698 29.094770 Vib (Bot) 0.255279D-42 -42.592985 -98.073972 Vib (Bot) 1 0.660203D+00 -0.180322 -0.415208 Vib (Bot) 2 0.660004D+00 -0.180453 -0.415509 Vib (Bot) 3 0.439285D+00 -0.357253 -0.822606 Vib (Bot) 4 0.305989D+00 -0.514295 -1.184207 Vib (Bot) 5 0.305984D+00 -0.514301 -1.184222 Vib (V=0) 0.296759D+01 0.472404 1.087751 Vib (V=0) 1 0.132817D+01 0.123254 0.283803 Vib (V=0) 2 0.132801D+01 0.123202 0.283684 Vib (V=0) 3 0.116556D+01 0.066535 0.153203 Vib (V=0) 4 0.108620D+01 0.035909 0.082684 Vib (V=0) 5 0.108620D+01 0.035908 0.082682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.507499D+05 4.705435 10.834665 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000028981 0.000017122 0.000000000 2 1 0.000000000 -0.000085720 0.000000000 3 1 -0.000028981 0.000017122 0.000000000 4 1 0.000073867 0.000042542 0.000000000 5 1 0.000000000 -0.000034522 0.000000000 6 1 -0.000073867 0.000042542 0.000000000 7 7 0.000000000 0.000010822 0.000000000 8 7 0.000020510 -0.000001539 0.000000000 9 7 -0.000020510 -0.000001539 0.000000000 10 5 -0.000179124 -0.000102535 0.000000000 11 5 0.000179124 -0.000102535 0.000000000 12 5 0.000000000 0.000198240 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198240 RMS 0.000064721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00862 0.00863 0.01376 0.02656 0.03930 Eigenvalues --- 0.03930 0.04350 0.04724 0.04725 0.05460 Eigenvalues --- 0.05461 0.08140 0.08140 0.13847 0.16583 Eigenvalues --- 0.16585 0.17009 0.17468 0.22400 0.32883 Eigenvalues --- 0.32884 0.60006 0.60009 0.71564 0.74221 Eigenvalues --- 0.99817 0.99819 1.15133 1.15133 1.15379 Angle between quadratic step and forces= 19.15 degrees. ClnCor: largest displacement from symmetrization is 5.86D-13 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.26D-29 for atom 5. TrRot= 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.95919 0.00003 0.00000 0.00008 0.00008 -3.95911 Y1 -2.28584 0.00002 0.00000 0.00007 0.00007 -2.28577 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -5.00003 -0.00009 0.00000 -0.00006 -0.00006 -5.00009 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.95919 -0.00003 0.00000 -0.00008 -0.00008 3.95911 Y3 -2.28584 0.00002 0.00000 0.00007 0.00007 -2.28577 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 4.33015 0.00007 0.00000 0.00004 0.00004 4.33019 Y4 2.50001 0.00004 0.00000 0.00004 0.00004 2.50005 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 4.57168 -0.00003 0.00000 -0.00014 -0.00014 4.57154 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -4.33015 -0.00007 0.00000 -0.00004 -0.00004 -4.33019 Y6 2.50001 0.00004 0.00000 0.00004 0.00004 2.50005 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 2.66353 0.00001 0.00000 -0.00005 -0.00005 2.66347 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 2.30668 0.00002 0.00000 -0.00001 -0.00001 2.30667 Y8 -1.33176 0.00000 0.00000 0.00002 0.00002 -1.33174 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.30668 -0.00002 0.00000 0.00001 0.00001 -2.30667 Y9 -1.33176 0.00000 0.00000 0.00002 0.00002 -1.33174 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 2.37458 -0.00018 0.00000 -0.00027 -0.00027 2.37431 Y10 1.37097 -0.00010 0.00000 -0.00016 -0.00016 1.37081 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.37458 0.00018 0.00000 0.00027 0.00027 -2.37431 Y11 1.37097 -0.00010 0.00000 -0.00016 -0.00016 1.37081 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 -2.74193 0.00020 0.00000 0.00031 0.00031 -2.74162 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000313 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.088737D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d,p)|B3H6N3|JR1416|10 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integra l=grid=ultrafine||Borazine Frequency Analysis||0,1|H,-2.095113,-1.2096 14,0.|H,0.,-2.6459,0.|H,2.095113,-1.209614,0.|H,2.291417,1.32295,0.|H, 0.,2.419229,0.|H,-2.291417,1.32295,0.|N,0.,1.409478,0.|N,1.220644,-0.7 04739,0.|N,-1.220644,-0.704739,0.|B,1.256576,0.725484,0.|B,-1.256576,0 .725484,0.|B,0.,-1.450969,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=- 242.6845996|RMSD=4.004e-009|RMSF=6.472e-005|ZeroPoint=0.0936271|Therma l=0.0988369|Dipole=0.,0.0000036,0.|DipoleDeriv=0.1409329,-0.023725,0., -0.0237157,0.1683285,0.,0.,0.,0.257348,-0.1306746,0.,0.,0.,-0.3636004, 0.,0.,0.,-0.1248957,0.1409329,0.023725,0.,0.0237157,0.1683285,0.,0.,0. ,0.257348,-0.3053721,-0.1008534,0.,-0.1008518,-0.1888996,0.,0.,0.,-0.1 248932,0.1820123,0.,0.,0.,0.1272308,0.,0.,0.,0.2573361,-0.3053721,0.10 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SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 12:48:03 2018.