Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4240. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\gck12\3rdyearlab\week 2\borazinefrequencygk.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 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.09511 -1.20962 0. H 0. -2.6459 0. H 2.09511 -1.20962 0. H 2.29142 1.32295 0. H 0. 2.41923 0. H -2.29142 1.32295 0. N 0. 1.40948 0. N 1.22065 -0.70474 0. N -1.22065 -0.70474 0. B -1.25658 0.72548 0. B 0. -1.45097 0. B 1.25658 0.72548 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 -2.095114 -1.209615 0.000000 2 1 0 0.000000 -2.645900 0.000000 3 1 0 2.095114 -1.209615 0.000000 4 1 0 2.291416 1.322950 0.000000 5 1 0 0.000000 2.419229 0.000000 6 1 0 -2.291416 1.322950 0.000000 7 7 0 0.000000 1.409479 0.000000 8 7 0 1.220645 -0.704740 0.000000 9 7 0 -1.220645 -0.704740 0.000000 10 5 0 -1.256575 0.725484 0.000000 11 5 0 0.000000 -1.450968 0.000000 12 5 0 1.256575 0.725484 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540161 0.000000 3 H 4.190228 2.540161 0.000000 4 H 5.065129 4.582833 2.540161 0.000000 5 H 4.190228 5.065129 4.190228 2.540160 0.000000 6 H 2.540161 4.582833 5.065129 4.582832 2.540160 7 N 3.353976 4.055379 3.353976 2.293049 1.009750 8 N 3.353976 2.293050 1.009750 2.293050 3.353976 9 N 1.009750 2.293050 3.353976 4.055379 3.353976 10 B 2.108970 3.597945 3.870197 3.597945 2.108970 11 B 2.108970 1.194932 2.108970 3.597945 3.870197 12 B 3.870197 3.597945 2.108970 1.194932 2.108970 6 7 8 9 10 6 H 0.000000 7 N 2.293049 0.000000 8 N 4.055379 2.441290 0.000000 9 N 2.293050 2.441290 2.441290 0.000000 10 B 1.194932 1.430675 2.860447 1.430675 0.000000 11 B 3.597945 2.860447 1.430675 1.430675 2.513150 12 B 3.597945 1.430675 1.430675 2.860447 2.513150 11 12 11 B 0.000000 12 B 2.513150 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.095114 -1.209615 0.000000 2 1 0 0.000000 -2.645900 0.000000 3 1 0 -2.095114 -1.209615 0.000000 4 1 0 -2.291416 1.322950 0.000000 5 1 0 0.000000 2.419229 0.000000 6 1 0 2.291416 1.322950 0.000000 7 7 0 0.000000 1.409479 0.000000 8 7 0 -1.220645 -0.704740 0.000000 9 7 0 1.220645 -0.704740 0.000000 10 5 0 1.256575 0.725484 0.000000 11 5 0 0.000000 -1.450968 0.000000 12 5 0 -1.256575 0.725484 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684013 5.2684013 2.6342006 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7426590123 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33472998. Requested convergence on RMS density matrix=1.00D-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) = -242.684598628 A.U. after 11 cycles NFock= 11 Conv=0.37D-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=33414918. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 5.68D+00 6.81D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.27D-01 8.19D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.87D-03 1.19D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 3.04D-05 9.30D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.10D-07 4.71D-05. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.81D-10 2.31D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.58D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 103 with 15 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 (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -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 -- 0.12495 0.16900 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28695 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42103 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 0.87426 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 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80264 1.80264 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 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 2.59834 Alpha virt. eigenvalues -- 2.71119 2.71119 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 4.31299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455297 -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 0.455297 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779577 -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 0.779577 7 N 0.002242 -0.000062 0.002242 -0.037325 0.356185 -0.037325 8 N 0.002242 -0.037325 0.356185 -0.037325 0.002242 -0.000062 9 N 0.356185 -0.037325 0.002242 -0.000062 0.002242 -0.037325 10 B -0.030043 0.002907 0.000832 0.002907 -0.030043 0.383124 11 B -0.030043 0.383124 -0.030043 0.002907 0.000832 0.002907 12 B 0.000832 0.002907 -0.030043 0.383124 -0.030043 0.002907 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356185 -0.030043 -0.030043 0.000832 2 H -0.000062 -0.037325 -0.037325 0.002907 0.383124 0.002907 3 H 0.002242 0.356185 0.002242 0.000832 -0.030043 -0.030043 4 H -0.037325 -0.037325 -0.000062 0.002907 0.002907 0.383124 5 H 0.356185 0.002242 0.002242 -0.030043 0.000832 -0.030043 6 H -0.037325 -0.000062 -0.037325 0.383124 0.002907 0.002907 7 N 6.335060 -0.026639 -0.026639 0.460177 -0.017040 0.460177 8 N -0.026639 6.335060 -0.026639 -0.017040 0.460177 0.460177 9 N -0.026639 -0.026639 6.335060 0.460177 0.460177 -0.017040 10 B 0.460177 -0.017040 0.460177 3.477662 -0.009027 -0.009027 11 B -0.017040 0.460177 0.460177 -0.009027 3.477662 -0.009027 12 B 0.460177 0.460177 -0.017040 -0.009027 -0.009027 3.477662 Mulliken charges: 1 1 H 0.250384 2 H -0.086725 3 H 0.250384 4 H -0.086725 5 H 0.250384 6 H -0.086725 7 N -0.471053 8 N -0.471053 9 N -0.471053 10 B 0.307393 11 B 0.307393 12 B 0.307393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220669 8 N -0.220669 9 N -0.220669 10 B 0.220669 11 B 0.220669 12 B 0.220669 APT charges: 1 1 H 0.188872 2 H -0.206393 3 H 0.188872 4 H -0.206391 5 H 0.188867 6 H -0.206391 7 N -0.820441 8 N -0.820450 9 N -0.820450 10 B 0.837962 11 B 0.837980 12 B 0.837962 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631574 8 N -0.631578 9 N -0.631578 10 B 0.631571 11 B 0.631587 12 B 0.631571 Electronic spatial extent (au): = 476.2638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2432 YY= -33.2432 ZZ= -36.8218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1929 ZZ= -2.3857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3916 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3916 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8715 YYYY= -303.8715 ZZZZ= -36.6062 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2905 XXZZ= -61.7560 YYZZ= -61.7560 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977426590123D+02 E-N=-9.594875199082D+02 KE= 2.403795280851D+02 Symmetry A1 KE= 1.512549352751D+02 Symmetry A2 KE= 2.950880615774D+00 Symmetry B1 KE= 8.093661509103D+01 Symmetry B2 KE= 5.237097103204D+00 Exact polarizability: 62.447 0.000 62.446 0.000 0.000 27.641 Approx polarizability: 84.828 0.000 84.828 0.000 0.000 40.291 ******************************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 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) 0.56573 0.16527 2 H 1 S Ryd( 2S) 0.00101 0.62900 3 H 1 px Ryd( 2p) 0.00049 2.94722 4 H 1 py Ryd( 2p) 0.00040 2.65616 5 H 1 pz Ryd( 2p) 0.00039 2.26810 6 H 2 S Val( 1S) 1.07585 0.01000 7 H 2 S Ryd( 2S) 0.00025 0.73747 8 H 2 px Ryd( 2p) 0.00001 2.39949 9 H 2 py Ryd( 2p) 0.00042 2.96325 10 H 2 pz Ryd( 2p) 0.00001 2.22599 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) 0.00049 2.94722 14 H 3 py Ryd( 2p) 0.00040 2.65616 15 H 3 pz Ryd( 2p) 0.00039 2.26810 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) 0.00032 2.82231 19 H 4 py Ryd( 2p) 0.00011 2.54043 20 H 4 pz Ryd( 2p) 0.00001 2.22599 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) 0.00035 2.51063 24 H 5 py Ryd( 2p) 0.00053 3.09276 25 H 5 pz Ryd( 2p) 0.00039 2.26810 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) 0.00032 2.82231 29 H 6 py Ryd( 2p) 0.00011 2.54043 30 H 6 pz Ryd( 2p) 0.00001 2.22599 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 1.59068 34 N 7 S Ryd( 4S) 0.00002 3.78951 35 N 7 px Val( 2p) 1.60172 -0.28166 36 N 7 px Ryd( 3p) 0.00094 1.15451 37 N 7 py Val( 2p) 1.48619 -0.22333 38 N 7 py Ryd( 3p) 0.00238 1.28099 39 N 7 pz Val( 2p) 1.62704 -0.22312 40 N 7 pz Ryd( 3p) 0.00005 0.82006 41 N 7 dxy Ryd( 3d) 0.00014 2.54160 42 N 7 dxz Ryd( 3d) 0.00004 1.98330 43 N 7 dyz Ryd( 3d) 0.00007 1.94397 44 N 7 dx2y2 Ryd( 3d) 0.00039 2.73148 45 N 7 dz2 Ryd( 3d) 0.00040 2.36135 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 3.78951 50 N 8 px Val( 2p) 1.51507 -0.23791 51 N 8 px Ryd( 3p) 0.00202 1.24937 52 N 8 py Val( 2p) 1.57284 -0.26708 53 N 8 py Ryd( 3p) 0.00130 1.18613 54 N 8 pz Val( 2p) 1.62704 -0.22312 55 N 8 pz Ryd( 3p) 0.00005 0.82006 56 N 8 dxy Ryd( 3d) 0.00033 2.68401 57 N 8 dxz Ryd( 3d) 0.00006 1.95380 58 N 8 dyz Ryd( 3d) 0.00005 1.97347 59 N 8 dx2y2 Ryd( 3d) 0.00021 2.58907 60 N 8 dz2 Ryd( 3d) 0.00040 2.36135 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 3.78951 65 N 9 px Val( 2p) 1.51507 -0.23791 66 N 9 px Ryd( 3p) 0.00202 1.24937 67 N 9 py Val( 2p) 1.57284 -0.26708 68 N 9 py Ryd( 3p) 0.00130 1.18613 69 N 9 pz Val( 2p) 1.62704 -0.22312 70 N 9 pz Ryd( 3p) 0.00005 0.82006 71 N 9 dxy Ryd( 3d) 0.00033 2.68401 72 N 9 dxz Ryd( 3d) 0.00006 1.95380 73 N 9 dyz Ryd( 3d) 0.00005 1.97347 74 N 9 dx2y2 Ryd( 3d) 0.00021 2.58907 75 N 9 dz2 Ryd( 3d) 0.00040 2.36135 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 3.14037 80 B 10 px Val( 2p) 0.68983 0.19761 81 B 10 px Ryd( 3p) 0.00365 0.57867 82 B 10 py Val( 2p) 0.54926 0.19360 83 B 10 py Ryd( 3p) 0.00446 0.49237 84 B 10 pz Val( 2p) 0.37017 0.01426 85 B 10 pz Ryd( 3p) 0.00048 0.44322 86 B 10 dxy Ryd( 3d) 0.00150 2.20026 87 B 10 dxz Ryd( 3d) 0.00072 1.52590 88 B 10 dyz Ryd( 3d) 0.00102 1.56178 89 B 10 dx2y2 Ryd( 3d) 0.00177 2.08651 90 B 10 dz2 Ryd( 3d) 0.00050 1.90433 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 3.14037 95 B 11 px Val( 2p) 0.47898 0.19159 96 B 11 px Ryd( 3p) 0.00486 0.44922 97 B 11 py Val( 2p) 0.76011 0.19962 98 B 11 py Ryd( 3p) 0.00325 0.62181 99 B 11 pz Val( 2p) 0.37017 0.01426 100 B 11 pz Ryd( 3p) 0.00048 0.44322 101 B 11 dxy Ryd( 3d) 0.00190 2.02964 102 B 11 dxz Ryd( 3d) 0.00117 1.57971 103 B 11 dyz Ryd( 3d) 0.00057 1.50797 104 B 11 dx2y2 Ryd( 3d) 0.00136 2.25714 105 B 11 dz2 Ryd( 3d) 0.00050 1.90433 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 0.77014 109 B 12 S Ryd( 4S) 0.00018 3.14037 110 B 12 px Val( 2p) 0.68983 0.19761 111 B 12 px Ryd( 3p) 0.00365 0.57867 112 B 12 py Val( 2p) 0.54926 0.19360 113 B 12 py Ryd( 3p) 0.00446 0.49237 114 B 12 pz Val( 2p) 0.37017 0.01426 115 B 12 pz Ryd( 3p) 0.00048 0.44322 116 B 12 dxy Ryd( 3d) 0.00150 2.20026 117 B 12 dxz Ryd( 3d) 0.00072 1.52590 118 B 12 dyz Ryd( 3d) 0.00102 1.56178 119 B 12 dx2y2 Ryd( 3d) 0.00177 2.08651 120 B 12 dz2 Ryd( 3d) 0.00050 1.90433 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 0.74697 1.99917 2.23866 0.01520 4.25303 ======================================================================= * 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 -0.0256 0.0148 0.0000 ( 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 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 2. (1.98670) BD ( 1) H 2 - B 11 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 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 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 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 -0.0256 -0.0148 0.0000 ( 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 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 4. (1.98670) BD ( 1) H 4 - B 12 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 12 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 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 -0.0295 0.0000 ( 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 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 6. (1.98670) BD ( 1) H 6 - B 10 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 10 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 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 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 ( 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 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 8. (1.98438) BD ( 1) N 7 - B 12 ( 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 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 ( 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 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 9. (1.82090) BD ( 2) N 7 - B 12 ( 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 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 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 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 10. (1.98438) 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 -0.6461 0.0138 0.4434 0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0028 0.0085 ( 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 0.7036 0.0572 -0.4321 0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 0.0206 11. (1.82090) BD ( 2) N 8 - B 11 ( 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 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0042 0.0019 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 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 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 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 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 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 13. (1.98438) 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 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 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 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 14. (1.82090) 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 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0037 0.0027 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 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0606 0.0000 0.0000 15. (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 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 ( 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 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 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 0.0002 0.0000 0.0000 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 -0.0001 0.0000 -0.0001 0.0000 0.0000 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 0.0001 0.0000 -0.0001 0.0000 0.0000 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 0.0002 0.0000 0.0001 0.0000 0.0000 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 0.0000 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 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.91( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0348 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 3) H 2 s( 0.16%)p99.99( 99.84%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.91( 98.48%) 34. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 36. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.91( 98.48%) 42. (0.00026) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00156) 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 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2606 -0.0002 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 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 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 0.1930 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 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( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 54. (0.00001) RY*( 9) N 7 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 55. (0.00001) RY*(10) N 7 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 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 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -0.0002 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 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 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 0.1930 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1897 -0.2086 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. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 64. (0.00001) RY*( 9) N 8 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 65. (0.00001) RY*(10) N 8 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 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 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0002 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 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 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 0.1930 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1897 -0.2086 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. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 74. (0.00001) RY*( 9) N 9 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 75. (0.00001) RY*(10) N 9 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 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 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0479 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 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0117 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0161 0.0000 -0.4913 0.8695 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 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2761 0.0000 0.0000 0.1594 0.0306 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 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 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 0.9214 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0000 0.0000 -0.1690 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 -0.5341 -0.2871 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 85. (0.00001) RY*(10) B 10 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 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 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0479 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 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0161 0.0000 0.9987 -0.0093 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 0.0297 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 0.0306 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 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 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 0.9214 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3380 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.0184 0.6061 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 94. (0.00000) RY*( 9) B 11 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 95. (0.00001) RY*(10) B 11 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0479 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 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0117 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 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0161 0.0000 0.5074 0.8602 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 0.0258 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2761 0.0000 0.0000 0.1594 0.0306 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 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 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 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0000 0.0000 -0.1690 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.5157 -0.3190 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 104. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 105. (0.00001) RY*(10) B 12 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 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 -0.0256 0.0148 0.0000 ( 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 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 107. (0.00614) BD*( 1) H 2 - B 11 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 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 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 108. (0.01234) BD*( 1) H 3 - N 8 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 109. (0.00614) BD*( 1) H 4 - B 12 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 12 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6840 -0.0233 -0.3949 0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 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 -0.0295 0.0000 ( 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 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 111. (0.00614) BD*( 1) H 6 - B 10 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 10 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6840 0.0233 -0.3949 0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 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 -0.7071 0.0001 0.3379 -0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 0.0085 ( 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 0.7260 0.0213 -0.3932 -0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 0.0206 113. (0.01539) BD*( 1) N 7 - B 12 ( 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 -0.7071 0.0001 -0.3379 0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 -0.0085 ( 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 0.7260 0.0213 0.3932 0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 -0.0206 114. (0.17642) BD*( 2) N 7 - B 12 ( 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 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0005 0.0046 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 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0573 -0.0220 0.0000 0.0000 115. (0.01539) 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 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 ( 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 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 116. (0.17642) BD*( 2) N 8 - B 11 ( 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 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0042 -0.0019 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 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0477 -0.0386 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 0.0609 0.0137 -0.7813 0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 ( 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 -0.0224 0.0359 0.8253 0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 0.0449 0.0206 118. (0.01539) 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 -0.0609 -0.0137 -0.7813 0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0071 0.0085 ( 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 0.0224 -0.0359 0.8253 0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0449 0.0206 119. (0.17642) 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 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0037 -0.0027 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 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0096 0.0606 0.0000 0.0000 120. (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 -0.6461 0.0138 -0.4434 -0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 0.0028 -0.0085 ( 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 0.7036 0.0572 0.4321 -0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 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 90.0 331.4 90.0 335.5 4.1 90.0 149.1 2.3 8. BD ( 1) N 7 - B 12 90.0 208.6 90.0 204.5 4.1 90.0 30.9 2.3 9. BD ( 2) N 7 - B 12 90.0 208.6 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) N 8 - B 11 90.0 328.6 90.0 324.5 4.1 90.0 150.9 2.3 11. BD ( 2) N 8 - B 11 90.0 328.6 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) N 8 - B 12 90.0 91.4 90.0 95.5 4.1 90.0 269.1 2.3 13. BD ( 1) N 9 - B 10 90.0 88.6 90.0 84.5 4.1 90.0 270.9 2.3 14. BD ( 2) N 9 - B 10 90.0 88.6 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) N 9 - B 11 90.0 211.4 90.0 215.5 4.1 90.0 29.1 2.3 114. BD*( 2) N 7 - B 12 90.0 208.6 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) N 8 - B 11 90.0 328.6 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) N 9 - B 10 90.0 88.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 9 / 76. RY*( 1) B 10 0.90 1.53 0.033 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 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /115. BD*( 1) N 8 - B 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /118. BD*( 1) N 9 - B 10 1.12 1.12 0.032 1. BD ( 1) H 1 - N 9 /120. BD*( 1) N 9 - B 11 1.12 1.12 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 / 66. RY*( 1) N 9 0.70 1.88 0.032 2. BD ( 1) H 2 - B 11 /117. BD*( 1) N 8 - B 12 3.38 0.91 0.050 2. BD ( 1) H 2 - B 11 /118. BD*( 1) N 9 - B 10 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 12 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 /117. 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 11 1.83 1.12 0.040 4. BD ( 1) H 4 - B 12 / 46. RY*( 1) N 7 0.70 1.88 0.032 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 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 4. BD ( 1) H 4 - B 12 /115. BD*( 1) N 8 - B 11 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 / 96. RY*( 1) B 12 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 12 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /117. BD*( 1) N 8 - B 12 1.83 1.12 0.040 5. BD ( 1) H 5 - N 7 /118. BD*( 1) N 9 - B 10 1.83 1.12 0.040 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 12 3.38 0.91 0.050 6. BD ( 1) H 6 - B 10 /120. BD*( 1) N 9 - B 11 3.38 0.91 0.050 7. BD ( 1) N 7 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /109. BD*( 1) H 4 - B 12 1.52 1.20 0.038 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 /113. BD*( 1) N 7 - B 12 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /117. BD*( 1) N 8 - B 12 0.63 1.19 0.025 8. BD ( 1) N 7 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 8. BD ( 1) N 7 - B 12 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 8. BD ( 1) N 7 - B 12 /110. BD*( 1) H 5 - N 7 1.64 1.18 0.039 8. BD ( 1) N 7 - B 12 /111. BD*( 1) H 6 - B 10 1.52 1.20 0.038 8. BD ( 1) N 7 - B 12 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 8. BD ( 1) N 7 - B 12 /118. BD*( 1) N 9 - B 10 0.63 1.19 0.025 9. BD ( 2) N 7 - B 12 / 39. RY*( 2) H 5 0.74 2.54 0.040 9. BD ( 2) N 7 - B 12 / 78. RY*( 3) B 10 0.95 1.85 0.039 9. BD ( 2) N 7 - B 12 / 82. RY*( 7) B 10 1.17 1.08 0.033 9. BD ( 2) N 7 - B 12 /114. BD*( 2) N 7 - B 12 0.72 0.33 0.014 9. BD ( 2) N 7 - B 12 /119. BD*( 2) N 9 - B 10 37.57 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 9 1.89 1.18 0.042 10. BD ( 1) N 8 - B 11 /108. BD*( 1) H 3 - N 8 1.64 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 /113. BD*( 1) N 7 - B 12 0.63 1.19 0.025 10. BD ( 1) N 8 - B 11 /117. BD*( 1) N 8 - B 12 5.00 1.19 0.069 11. BD ( 2) N 8 - B 11 / 31. RY*( 2) H 3 0.74 2.54 0.040 11. BD ( 2) N 8 - B 11 / 98. RY*( 3) B 12 0.95 1.85 0.039 11. BD ( 2) N 8 - B 11 /102. RY*( 7) B 12 1.17 1.08 0.033 11. BD ( 2) N 8 - B 11 /114. BD*( 2) N 7 - B 12 37.57 0.33 0.100 11. BD ( 2) N 8 - B 11 /116. BD*( 2) N 8 - B 11 0.72 0.33 0.014 12. BD ( 1) N 8 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 12. BD ( 1) N 8 - B 12 /107. BD*( 1) H 2 - B 11 1.52 1.20 0.038 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 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 12. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 11 5.00 1.19 0.069 12. BD ( 1) N 8 - B 12 /120. BD*( 1) N 9 - B 11 0.63 1.19 0.025 13. BD ( 1) N 9 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 13. BD ( 1) N 9 - B 10 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 13. BD ( 1) N 9 - B 10 /107. BD*( 1) H 2 - B 11 1.52 1.20 0.038 13. BD ( 1) N 9 - B 10 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 13. BD ( 1) N 9 - B 10 /115. BD*( 1) N 8 - B 11 0.63 1.19 0.025 13. BD ( 1) N 9 - B 10 /120. BD*( 1) N 9 - B 11 5.00 1.19 0.069 14. BD ( 2) N 9 - B 10 / 23. RY*( 2) H 1 0.74 2.54 0.040 14. BD ( 2) N 9 - B 10 / 88. RY*( 3) B 11 0.95 1.85 0.039 14. BD ( 2) N 9 - B 10 / 92. RY*( 7) B 11 1.17 1.08 0.033 14. BD ( 2) N 9 - B 10 /116. BD*( 2) N 8 - B 11 37.57 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 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 15. BD ( 1) N 9 - B 11 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 15. BD ( 1) N 9 - B 11 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 15. BD ( 1) N 9 - B 11 /111. BD*( 1) H 6 - B 10 1.52 1.20 0.038 15. BD ( 1) N 9 - B 11 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 15. BD ( 1) N 9 - B 11 /118. BD*( 1) N 9 - B 10 5.00 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 / 97. RY*( 2) B 12 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 12 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 /117. 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 / 87. RY*( 2) B 11 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 11 0.75 14.64 0.094 19. CR ( 1) B 10 /106. BD*( 1) H 1 - N 9 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 12 2.03 7.16 0.108 19. CR ( 1) B 10 /120. BD*( 1) N 9 - B 11 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 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 20. CR ( 1) B 11 /117. BD*( 1) N 8 - B 12 2.03 7.16 0.108 20. CR ( 1) B 11 /118. BD*( 1) N 9 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 21. CR ( 1) B 12 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 21. CR ( 1) B 12 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 11 2.03 7.16 0.108 114. BD*( 2) N 7 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 114. BD*( 2) N 7 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 116. BD*( 2) N 8 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 116. BD*( 2) N 8 - B 11 / 92. RY*( 7) B 11 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 9 1.98495 -0.61480 112(v),115(v),118(g),120(g) 76(v),86(v) 2. BD ( 1) H 2 - B 11 1.98670 -0.40394 117(v),118(v),56(v),66(v) 3. BD ( 1) H 3 - N 8 1.98495 -0.61480 113(v),120(v),115(g),117(g) 86(v),96(v) 4. BD ( 1) H 4 - B 12 1.98670 -0.40394 112(v),115(v),46(v),56(v) 5. BD ( 1) H 5 - N 7 1.98495 -0.61480 117(v),118(v),112(g),113(g) 76(v),96(v) 6. BD ( 1) H 6 - B 10 1.98670 -0.40394 113(v),120(v),46(v),66(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68871 113(g),106(v),110(g),109(v) 97(v),117(v) 8. BD ( 1) N 7 - B 12 1.98438 -0.68871 112(g),108(v),110(g),111(v) 77(v),118(v) 9. BD ( 2) N 7 - B 12 1.82090 -0.27139 119(v),82(v),78(v),39(v) 114(g) 10. BD ( 1) N 8 - B 11 1.98438 -0.68871 117(g),106(v),108(g),109(v) 97(v),113(v) 11. BD ( 2) N 8 - B 11 1.82090 -0.27139 114(v),102(v),98(v),31(v) 116(g) 12. BD ( 1) N 8 - B 12 1.98438 -0.68871 115(g),110(v),108(g),107(v) 87(v),120(v) 13. BD ( 1) N 9 - B 10 1.98438 -0.68871 120(g),110(v),106(g),107(v) 87(v),115(v) 14. BD ( 2) N 9 - B 10 1.82090 -0.27139 116(v),92(v),88(v),23(v) 119(g) 15. BD ( 1) N 9 - B 11 1.98438 -0.68871 118(g),108(v),106(g),111(v) 77(v),112(v) 16. CR ( 1) N 7 1.99943 -14.13097 77(v),97(v),112(g),113(g) 17. CR ( 1) N 8 1.99943 -14.13097 87(v),97(v),115(g),117(g) 18. CR ( 1) N 9 1.99943 -14.13097 77(v),87(v),118(g),120(g) 19. CR ( 1) B 10 1.99917 -6.65247 113(v),120(v),106(v),110(v) 20. CR ( 1) B 11 1.99917 -6.65247 117(v),118(v),106(v),108(v) 21. CR ( 1) B 12 1.99917 -6.65247 112(v),115(v),108(v),110(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 0.73512 27. RY*( 2) H 2 0.00001 2.39949 28. RY*( 3) H 2 0.00001 2.96291 29. RY*( 4) H 2 0.00001 2.22599 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 2.82214 36. RY*( 3) H 4 0.00001 2.54026 37. RY*( 4) H 4 0.00001 2.22599 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 2.82214 44. RY*( 3) H 6 0.00001 2.54026 45. RY*( 4) H 6 0.00001 2.22599 46. RY*( 1) N 7 0.00156 1.47218 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 1.25285 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 3.43740 53. RY*( 8) N 7 0.00000 1.51111 54. RY*( 9) N 7 0.00001 2.49541 55. RY*( 10) N 7 0.00001 2.22082 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 2.12744 59. RY*( 4) N 8 0.00009 1.25285 60. RY*( 5) N 8 0.00004 1.98326 61. RY*( 6) N 8 0.00003 2.50496 62. RY*( 7) N 8 0.00002 3.44087 63. RY*( 8) N 8 0.00000 1.51111 64. RY*( 9) N 8 0.00001 2.49072 65. RY*( 10) N 8 0.00001 2.22204 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 2.12744 69. RY*( 4) N 9 0.00009 1.25285 70. RY*( 5) N 9 0.00004 1.98326 71. RY*( 6) N 9 0.00003 2.50496 72. RY*( 7) N 9 0.00002 3.44087 73. RY*( 8) N 9 0.00000 1.51111 74. RY*( 9) N 9 0.00001 2.49072 75. RY*( 10) N 9 0.00001 2.22204 76. RY*( 1) B 10 0.00332 0.91846 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 0.92291 80. RY*( 5) B 10 0.00042 2.00895 81. RY*( 6) B 10 0.00021 2.78018 82. RY*( 7) B 10 0.00012 0.81067 83. RY*( 8) B 10 0.00000 2.16660 84. RY*( 9) B 10 0.00000 1.14394 85. RY*( 10) B 10 0.00001 1.89135 86. RY*( 1) B 11 0.00332 0.91846 87. RY*( 2) B 11 0.00272 0.42622 88. RY*( 3) B 11 0.00202 1.57571 89. RY*( 4) B 11 0.00072 0.92291 90. RY*( 5) B 11 0.00042 2.00895 91. RY*( 6) B 11 0.00021 2.78018 92. RY*( 7) B 11 0.00012 0.81067 93. RY*( 8) B 11 0.00000 1.14394 94. RY*( 9) B 11 0.00000 2.16895 95. RY*( 10) B 11 0.00001 1.88899 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 0.92291 100. RY*( 5) B 12 0.00042 2.00895 101. RY*( 6) B 12 0.00021 2.78018 102. RY*( 7) B 12 0.00012 0.81067 103. RY*( 8) B 12 0.00000 2.16660 104. RY*( 9) B 12 0.00000 1.14394 105. RY*( 10) B 12 0.00001 1.89135 106. BD*( 1) H 1 - N 9 0.01234 0.49137 107. BD*( 1) H 2 - B 11 0.00614 0.50974 108. BD*( 1) H 3 - N 8 0.01234 0.49137 109. BD*( 1) H 4 - B 12 0.00614 0.50974 110. BD*( 1) H 5 - N 7 0.01234 0.49137 111. BD*( 1) H 6 - B 10 0.00614 0.50974 112. BD*( 1) N 7 - B 10 0.01539 0.50520 113. BD*( 1) N 7 - B 12 0.01539 0.50520 114. BD*( 2) N 7 - B 12 0.17642 0.06321 119(v),116(v),102(g),98(g) 115. BD*( 1) N 8 - B 11 0.01539 0.50520 116. BD*( 2) N 8 - B 11 0.17642 0.06321 119(v),114(v),92(g),88(g) 117. BD*( 1) N 8 - B 12 0.01539 0.50520 118. BD*( 1) N 9 - B 10 0.01539 0.50520 119. BD*( 2) N 9 - B 10 0.17642 0.06321 116(v),114(v),82(g),78(g) 120. BD*( 1) N 9 - B 11 0.01539 0.50520 ------------------------------- 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 --- -2.5283 -0.1112 -0.0039 0.0193 0.6836 0.7915 Low frequencies --- 289.7088 289.7095 404.4210 Diagonal vibrational polarizability: 7.3605982 7.3604760 14.1144954 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 E" E" A2" Frequencies -- 289.7087 289.7095 404.4210 Red. masses -- 2.9241 2.9241 1.9250 Frc consts -- 0.1446 0.1446 0.1855 IR Inten -- 0.0000 0.0000 23.5273 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 0.16 2 1 0.00 0.00 -0.10 0.00 0.00 0.69 0.00 0.00 0.53 3 1 0.00 0.00 0.25 0.00 0.00 -0.10 0.00 0.00 0.16 4 1 0.00 0.00 -0.55 0.00 0.00 -0.43 0.00 0.00 0.53 5 1 0.00 0.00 -0.04 0.00 0.00 0.27 0.00 0.00 0.16 6 1 0.00 0.00 0.65 0.00 0.00 -0.26 0.00 0.00 0.53 7 7 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.13 8 7 0.00 0.00 0.23 0.00 0.00 -0.09 0.00 0.00 -0.13 9 7 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.13 10 5 0.00 0.00 0.21 0.00 0.00 -0.08 0.00 0.00 0.10 11 5 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.10 12 5 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.10 4 5 6 E' E' E" Frequencies -- 525.0664 525.0691 710.3696 Red. masses -- 6.4514 6.4514 1.1572 Frc consts -- 1.0479 1.0479 0.3441 IR Inten -- 0.6339 0.6342 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.24 0.00 0.29 -0.03 0.00 0.00 0.00 0.76 2 1 0.05 -0.35 0.00 -0.25 -0.07 0.00 0.00 0.00 0.03 3 1 0.01 0.20 0.00 0.32 0.12 0.00 0.00 0.00 -0.59 4 1 0.11 -0.28 0.00 -0.32 -0.01 0.00 0.00 0.00 -0.13 5 1 -0.04 0.35 0.00 0.18 0.07 0.00 0.00 0.00 -0.17 6 1 0.02 -0.26 0.00 -0.33 -0.10 0.00 0.00 0.00 0.10 7 7 0.04 0.36 0.00 -0.18 0.07 0.00 0.00 0.00 0.02 8 7 0.19 -0.09 0.00 0.27 0.22 0.00 0.00 0.00 0.05 9 7 -0.28 0.00 0.00 0.18 -0.24 0.00 0.00 0.00 -0.07 10 5 -0.16 0.05 0.00 -0.28 -0.21 0.00 0.00 0.00 -0.04 11 5 -0.03 -0.35 0.00 0.13 -0.07 0.00 0.00 0.00 -0.01 12 5 0.26 -0.03 0.00 -0.19 0.21 0.00 0.00 0.00 0.05 7 8 9 E" A2" A1' Frequencies -- 710.3716 732.4797 864.4404 Red. masses -- 1.1572 1.2622 7.4065 Frc consts -- 0.3441 0.3990 3.2609 IR Inten -- 0.0000 59.8563 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.24 0.00 0.00 0.56 0.36 -0.21 0.00 2 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 3 1 0.00 0.00 -0.54 0.00 0.00 0.56 -0.36 -0.21 0.00 4 1 0.00 0.00 0.04 0.00 0.00 0.08 -0.02 0.01 0.00 5 1 0.00 0.00 0.78 0.00 0.00 0.56 0.00 0.41 0.00 6 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 0.00 7 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 8 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 9 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 10 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 11 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 12 5 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.01 0.00 0.00 10 11 12 E" E" A2" Frequencies -- 927.5568 927.5573 936.9459 Red. masses -- 1.4801 1.4801 1.4556 Frc consts -- 0.7503 0.7503 0.7529 IR Inten -- 0.0000 0.0000 236.2105 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.28 2 1 0.00 0.00 0.71 0.00 0.00 -0.32 0.00 0.00 0.49 3 1 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.28 4 1 0.00 0.00 -0.63 0.00 0.00 -0.45 0.00 0.00 0.49 5 1 0.00 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.28 6 1 0.00 0.00 -0.07 0.00 0.00 0.77 0.00 0.00 0.49 7 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 8 7 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 9 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 10 5 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.10 11 5 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 -0.10 12 5 0.00 0.00 0.14 0.00 0.00 0.10 0.00 0.00 -0.10 13 14 15 ?A ?A ?A Frequencies -- 944.4899 944.4929 944.9323 Red. masses -- 1.6463 1.6462 5.7235 Frc consts -- 0.8653 0.8653 3.0110 IR Inten -- 0.0040 0.0039 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.18 0.00 0.04 0.22 0.00 0.01 0.00 0.00 2 1 -0.13 -0.13 0.00 0.69 -0.03 0.00 0.00 -0.42 0.00 3 1 -0.18 0.25 0.00 -0.03 -0.14 0.00 -0.01 0.00 0.00 4 1 0.34 0.42 0.00 0.14 0.45 0.00 -0.36 0.21 0.00 5 1 -0.06 -0.09 0.00 0.32 -0.02 0.00 0.00 0.01 0.00 6 1 -0.37 0.55 0.00 0.00 -0.27 0.00 0.36 0.21 0.00 7 7 -0.01 -0.09 0.00 0.05 -0.02 0.00 0.00 -0.01 0.00 8 7 -0.05 0.02 0.00 -0.06 -0.06 0.00 0.01 0.00 0.00 9 7 0.07 0.00 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 10 5 -0.09 0.07 0.00 -0.09 -0.09 0.00 0.34 0.20 0.00 11 5 -0.02 -0.13 0.00 0.11 -0.02 0.00 0.00 -0.40 0.00 12 5 0.12 0.03 0.00 -0.05 0.11 0.00 -0.34 0.20 0.00 16 17 18 A2' E' E' Frequencies -- 1051.8661 1080.6885 1080.6894 Red. masses -- 1.0306 1.2599 1.2599 Frc consts -- 0.6718 0.8669 0.8669 IR Inten -- 0.0000 0.1992 0.1994 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.26 0.00 0.02 0.10 0.00 0.31 0.53 0.00 2 1 0.49 0.00 0.00 -0.48 0.02 0.00 -0.19 -0.05 0.00 3 1 -0.15 0.26 0.00 0.22 -0.43 0.00 -0.22 0.32 0.00 4 1 -0.25 -0.43 0.00 -0.08 -0.04 0.00 -0.25 -0.45 0.00 5 1 0.30 0.00 0.00 0.58 0.01 0.00 0.22 -0.03 0.00 6 1 -0.25 0.43 0.00 -0.23 0.33 0.00 0.13 -0.30 0.00 7 7 0.02 0.00 0.00 0.09 0.01 0.00 0.03 -0.03 0.00 8 7 -0.01 0.02 0.00 0.02 -0.08 0.00 -0.05 0.04 0.00 9 7 -0.01 -0.02 0.00 -0.02 0.03 0.00 0.05 0.08 0.00 10 5 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.03 -0.03 0.00 11 5 -0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.05 0.00 12 5 0.00 0.01 0.00 -0.05 0.02 0.00 -0.01 -0.02 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.2770 1314.1253 1400.1348 Red. masses -- 4.3241 1.4703 1.9481 Frc consts -- 3.9507 1.4960 2.2501 IR Inten -- 0.0000 0.0000 10.9766 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.11 -0.34 0.00 2 1 -0.28 0.00 0.00 -0.24 0.00 0.00 0.20 -0.09 0.00 3 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.30 -0.53 0.00 4 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.06 -0.27 0.00 5 1 0.38 0.00 0.00 0.51 0.00 0.00 0.26 -0.08 0.00 6 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.23 -0.41 0.00 7 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.03 -0.07 0.00 8 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.04 0.06 0.00 9 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.08 0.00 0.00 10 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.11 0.17 0.00 11 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.07 0.00 12 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.11 0.07 0.00 22 23 24 E' E' E' Frequencies -- 1400.1367 1492.2284 1492.2289 Red. masses -- 1.9481 4.2278 4.2278 Frc consts -- 2.2501 5.5468 5.5467 IR Inten -- 10.9800 493.8942 493.8909 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 -0.41 0.00 -0.29 -0.53 0.00 0.13 0.05 0.00 2 1 -0.42 -0.04 0.00 0.16 -0.15 0.00 0.19 0.13 0.00 3 1 -0.10 0.00 0.00 0.18 -0.14 0.00 -0.26 0.51 0.00 4 1 -0.24 -0.30 0.00 0.09 0.23 0.00 -0.19 0.06 0.00 5 1 -0.55 -0.04 0.00 -0.39 0.07 0.00 -0.47 -0.06 0.00 6 1 -0.11 -0.02 0.00 -0.20 -0.02 0.00 0.06 -0.24 0.00 7 7 0.07 -0.04 0.00 0.18 0.07 0.00 0.22 -0.06 0.00 8 7 -0.07 -0.05 0.00 0.03 0.13 0.00 0.16 -0.21 0.00 9 7 -0.01 0.08 0.00 0.15 0.23 0.00 0.06 -0.09 0.00 10 5 -0.06 -0.05 0.00 -0.09 -0.16 0.00 -0.18 0.19 0.00 11 5 0.18 -0.03 0.00 -0.17 -0.13 0.00 -0.20 0.11 0.00 12 5 0.05 0.17 0.00 -0.16 -0.21 0.00 -0.12 0.12 0.00 25 26 27 E' E' A1' Frequencies -- 2641.2712 2641.2716 2651.1846 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5160 4.5160 4.5592 IR Inten -- 283.5555 283.5549 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 2 1 0.00 0.78 0.00 0.00 0.21 0.00 0.00 0.57 0.00 3 1 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 1 -0.50 0.29 0.00 0.49 -0.29 0.00 0.50 -0.29 0.00 5 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.18 0.10 0.00 0.68 0.39 0.00 -0.50 -0.29 0.00 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 -0.02 -0.01 0.00 -0.06 -0.04 0.00 0.05 0.03 0.00 11 5 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 12 5 0.05 -0.03 0.00 -0.05 0.03 0.00 -0.05 0.03 0.00 28 29 30 A1' E' E' Frequencies -- 3641.4836 3643.3089 3643.3093 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4129 8.4160 8.4160 IR Inten -- 0.0000 39.7089 39.7107 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 -0.19 0.11 0.00 0.68 -0.39 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.50 -0.29 0.00 0.49 0.28 0.00 0.50 0.29 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.58 0.00 0.00 0.79 0.00 0.00 -0.20 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 -0.04 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 8 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 9 7 -0.04 0.02 0.00 0.01 -0.01 0.00 -0.05 0.03 0.00 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 -- 342.55956 342.55956 685.11911 X 0.32454 0.94587 0.00000 Y 0.94587 -0.32454 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26840 5.26840 2.63420 Zero-point vibrational energy 245813.5 (Joules/Mol) 58.75085 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.83 416.83 581.87 755.45 755.46 (Kelvin) 1022.06 1022.07 1053.87 1243.74 1334.55 1334.55 1348.05 1358.91 1358.91 1359.55 1513.40 1554.87 1554.87 1791.67 1890.73 2014.48 2014.48 2146.98 2146.98 3800.20 3800.20 3814.46 5239.28 5241.90 5241.90 Zero-point correction= 0.093625 (Hartree/Particle) Thermal correction to Energy= 0.098835 Thermal correction to Enthalpy= 0.099780 Thermal correction to Gibbs Free Energy= 0.067192 Sum of electronic and zero-point Energies= -242.590973 Sum of electronic and thermal Energies= -242.585763 Sum of electronic and thermal Enthalpies= -242.584819 Sum of electronic and thermal Free Energies= -242.617407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.020 20.443 68.587 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.243 14.481 7.166 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 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 0.124175D-30 -30.905966 -71.163618 Total V=0 0.144096D+13 12.158652 27.996330 Vib (Bot) 0.255776D-42 -42.592139 -98.072025 Vib (Bot) 1 0.660193D+00 -0.180329 -0.415223 Vib (Bot) 2 0.660191D+00 -0.180330 -0.415226 Vib (Bot) 3 0.439289D+00 -0.357249 -0.822597 Vib (Bot) 4 0.305986D+00 -0.514299 -1.184217 Vib (Bot) 5 0.305983D+00 -0.514302 -1.184225 Vib (V=0) 0.296810D+01 0.472479 1.087923 Vib (V=0) 1 0.132816D+01 0.123252 0.283797 Vib (V=0) 2 0.132816D+01 0.123251 0.283796 Vib (V=0) 3 0.116556D+01 0.066536 0.153205 Vib (V=0) 4 0.108620D+01 0.035909 0.082683 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 0.169166D+05 4.228314 9.736053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029101 0.000016802 0.000000000 2 1 0.000000000 -0.000085231 0.000000000 3 1 -0.000029101 0.000016802 0.000000000 4 1 0.000073812 0.000042615 0.000000000 5 1 0.000000000 -0.000033603 0.000000000 6 1 -0.000073812 0.000042615 0.000000000 7 7 0.000000000 0.000014954 0.000000000 8 7 0.000012950 -0.000007477 0.000000000 9 7 -0.000012950 -0.000007477 0.000000000 10 5 0.000174467 -0.000100729 0.000000000 11 5 0.000000000 0.000201458 0.000000000 12 5 -0.000174467 -0.000100729 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201458 RMS 0.000064033 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 0.00862 0.01376 0.02655 0.03930 Eigenvalues --- 0.03930 0.04350 0.04723 0.04723 0.05460 Eigenvalues --- 0.05460 0.08140 0.08140 0.13847 0.16584 Eigenvalues --- 0.16584 0.17009 0.17468 0.22399 0.32883 Eigenvalues --- 0.32883 0.60006 0.60006 0.71564 0.74219 Eigenvalues --- 0.99815 0.99815 1.15131 1.15131 1.15377 Angle between quadratic step and forces= 18.56 degrees. ClnCor: largest displacement from symmetrization is 5.95D-09 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 4. TrRot= 0.000000 0.000000 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 0.00010 0.00010 -3.95909 Y1 -2.28584 0.00002 0.00000 0.00006 0.00006 -2.28578 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 -0.00010 -0.00010 3.95909 Y3 -2.28584 0.00002 0.00000 0.00006 0.00006 -2.28578 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 4.33015 0.00007 0.00000 0.00005 0.00005 4.33020 Y4 2.50001 0.00004 0.00000 0.00003 0.00003 2.50004 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 -0.00012 -0.00012 4.57156 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -4.33015 -0.00007 0.00000 -0.00005 -0.00005 -4.33020 Y6 2.50001 0.00004 0.00000 0.00003 0.00003 2.50004 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 -0.00003 -0.00003 2.66350 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 2.30668 0.00001 0.00000 -0.00003 -0.00003 2.30666 Y8 -1.33177 -0.00001 0.00000 0.00002 0.00002 -1.33175 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.30668 -0.00001 0.00000 0.00003 0.00003 -2.30666 Y9 -1.33177 -0.00001 0.00000 0.00002 0.00002 -1.33175 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -2.37458 0.00017 0.00000 0.00027 0.00027 -2.37432 Y10 1.37097 -0.00010 0.00000 -0.00015 -0.00015 1.37081 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -2.74193 0.00020 0.00000 0.00031 0.00031 -2.74162 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.37458 -0.00017 0.00000 -0.00027 -0.00027 2.37432 Y12 1.37097 -0.00010 0.00000 -0.00015 -0.00015 1.37081 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.065187D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d,p)|B3H6N3|GCK12|19- Nov-2014|0||# freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral =grid=ultrafine||Borazine frequency||0,1|H,-2.0951140769,-1.2096148668 ,0.|H,0.,-2.6459,0.|H,2.0951140769,-1.2096148668,0.|H,2.2914164509,1.3 229497143,0.|H,0.,2.4192291621,0.|H,-2.2914164509,1.3229497143,0.|N,0. ,1.409479,0.|N,1.2206447851,-0.7047397857,0.|N,-1.2206447851,-0.704739 7857,0.|B,-1.2565751195,0.725483793,0.|B,0.,-1.4509681575,0.|B,1.25657 51195,0.725483793,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.684 5986|RMSD=3.680e-009|RMSF=6.403e-005|ZeroPoint=0.0936254|Thermal=0.098 8355|Dipole=0.,0.,0.|DipoleDeriv=0.1409338,-0.0237239,0.,-0.0237162,0. 1683295,0.,0.,0.,0.2573521,-0.1306754,0.,0.,0.,-0.3636026,0.,0.,0.,-0. 124901,0.1409338,0.0237239,0.,0.0237162,0.1683295,0.,0.,0.,0.2573521,- 0.3053717,-0.1008565,0.,-0.100857,-0.1889035,0.,0.,0.,-0.124897,0.1820 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5,0.00000748,0.,0.00001295,0.00000748,0.,-0.00017447,0.00010073,0.,0., -0.00020146,0.,0.00017447,0.00010073,0.|||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 19 15:40:43 2014.