Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8568. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2018 ****************************************** %chk=H:\3rdyearlab\nh3bh3\nh3bh3_631g_opt_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 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=-5,116=2,140=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=3,18=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; ----------------- nh3bh3 6-31g freq ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 H -0.97444 -1.00774 0. H 0.45076 -1.04379 -0.82088 H 0.45076 -1.04379 0.82088 N -0.0091 -0.65348 0. B 0.12732 0.97275 0. H -0.25007 1.40296 1.05412 H -0.25007 1.40296 -1.05412 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 -0.974440 -1.007735 0.000000 2 1 0 0.450761 -1.043795 -0.820884 3 1 0 0.450761 -1.043795 0.820884 4 7 0 -0.009097 -0.653479 0.000000 5 5 0 0.127322 0.972752 0.000000 6 1 0 -0.250074 1.402961 1.054120 7 1 0 -0.250074 1.402961 -1.054120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645098 0.000000 3 H 1.645098 1.641767 0.000000 4 N 1.028292 1.018659 1.018659 0.000000 5 B 2.266320 2.201119 2.201119 1.631943 0.000000 6 H 2.728979 3.161237 2.555813 2.323399 1.199448 7 H 2.728979 2.555813 3.161237 2.323399 1.199448 6 7 6 H 0.000000 7 H 2.108239 0.000000 Stoichiometry BH5N(2) Framework group CS[SG(BHN),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.886782 -1.085664 0.000000 2 1 0 -0.536445 -1.002460 0.820884 3 1 0 -0.536445 -1.002460 -0.820884 4 7 0 -0.045569 -0.651952 0.000000 5 5 0 -0.045569 0.979991 0.000000 6 1 0 0.366468 1.377146 -1.054120 7 1 0 0.366468 1.377146 1.054120 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6636304 20.0651652 18.6111707 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A' symmetry. There are 19 symmetry adapted cartesian basis functions of A" symmetry. There are 36 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7497403095 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 55 RedAO= T EigKep= 1.81D-02 NBF= 36 19 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 36 19 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: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') The electronic state of the initial guess is 2-A'. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2110176. 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(UB3LYP) = -82.5494411481 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 9 NBE= 8 NFC= 0 NFV= 0 NROrb= 55 NOA= 9 NOB= 8 NVA= 46 NVB= 47 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2081298. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 4.39D-15 5.56D-09 XBig12= 4.04D+01 3.38D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.39D-15 5.56D-09 XBig12= 9.99D-01 3.63D-01. 18 vectors produced by pass 2 Test12= 4.39D-15 5.56D-09 XBig12= 1.49D-02 3.03D-02. 18 vectors produced by pass 3 Test12= 4.39D-15 5.56D-09 XBig12= 1.02D-04 1.94D-03. 18 vectors produced by pass 4 Test12= 4.39D-15 5.56D-09 XBig12= 4.10D-07 1.68D-04. 17 vectors produced by pass 5 Test12= 4.39D-15 5.56D-09 XBig12= 1.82D-09 9.61D-06. 4 vectors produced by pass 6 Test12= 4.39D-15 5.56D-09 XBig12= 4.22D-12 4.59D-07. 1 vectors produced by pass 7 Test12= 4.39D-15 5.56D-09 XBig12= 8.34D-15 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 112 with 18 vectors. Isotropic polarizability for W= 0.000000 23.33 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: Alpha Orbitals: Occupied (A') (A') (A') (A") (A') (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A") (A') (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') The electronic state is 2-A'. Alpha occ. eigenvalues -- -14.41988 -6.68487 -0.95250 -0.55170 -0.54883 Alpha occ. eigenvalues -- -0.50490 -0.34278 -0.28028 -0.10808 Alpha virt. eigenvalues -- 0.02670 0.10019 0.10374 0.20058 0.22470 Alpha virt. eigenvalues -- 0.24489 0.45348 0.47098 0.48287 0.54441 Alpha virt. eigenvalues -- 0.66462 0.67667 0.75278 0.79590 0.79720 Alpha virt. eigenvalues -- 0.83947 0.96016 0.97424 1.19525 1.20144 Alpha virt. eigenvalues -- 1.33312 1.51771 1.51787 1.62129 1.71527 Alpha virt. eigenvalues -- 1.71580 2.00455 2.17013 2.19172 2.26088 Alpha virt. eigenvalues -- 2.28529 2.33366 2.33578 2.38012 2.57366 Alpha virt. eigenvalues -- 2.60560 2.73239 2.87893 2.89214 3.11716 Alpha virt. eigenvalues -- 3.16138 3.24013 3.35642 3.37464 3.59195 Alpha virt. eigenvalues -- 4.07985 Beta occ. eigenvalues -- -14.42007 -6.67568 -0.95107 -0.55100 -0.54459 Beta occ. eigenvalues -- -0.49071 -0.33223 -0.27393 Beta virt. eigenvalues -- 0.02320 0.04116 0.10336 0.10468 0.21426 Beta virt. eigenvalues -- 0.24265 0.26050 0.46074 0.48249 0.52937 Beta virt. eigenvalues -- 0.57367 0.67394 0.68101 0.76045 0.79721 Beta virt. eigenvalues -- 0.79904 0.84322 0.97139 0.98405 1.21523 Beta virt. eigenvalues -- 1.22330 1.35401 1.52722 1.55602 1.64277 Beta virt. eigenvalues -- 1.72678 1.74359 2.00758 2.17383 2.19270 Beta virt. eigenvalues -- 2.26145 2.28998 2.34126 2.34576 2.38771 Beta virt. eigenvalues -- 2.58194 2.61085 2.73503 2.88097 2.89462 Beta virt. eigenvalues -- 3.12053 3.16814 3.24574 3.36146 3.37610 Beta virt. eigenvalues -- 3.61674 4.08193 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41988 -6.68487 -0.95250 -0.55170 -0.54883 1 1 H 1S 0.00024 0.00006 0.13572 0.00000 0.28033 2 2S -0.00039 0.00119 0.01188 0.00000 0.16128 3 3PX 0.00005 -0.00008 -0.01783 0.00000 -0.00933 4 3PY -0.00003 0.00028 0.00627 0.00000 0.00627 5 3PZ 0.00000 0.00000 0.00000 0.01212 0.00000 6 2 H 1S 0.00022 0.00025 0.13878 0.23644 -0.13242 7 2S -0.00040 0.00108 0.01095 0.13207 -0.07405 8 3PX -0.00004 0.00003 0.00942 0.00968 0.00682 9 3PY -0.00003 0.00024 0.00506 0.00529 -0.00411 10 3PZ 0.00007 -0.00009 -0.01596 -0.00389 0.00903 11 3 H 1S 0.00022 0.00025 0.13878 -0.23644 -0.13242 12 2S -0.00040 0.00108 0.01095 -0.13207 -0.07405 13 3PX -0.00004 0.00003 0.00942 -0.00968 0.00682 14 3PY -0.00003 0.00024 0.00506 -0.00529 -0.00411 15 3PZ -0.00007 0.00009 0.01596 -0.00389 -0.00903 16 4 N 1S 0.99265 -0.00003 -0.20453 0.00000 0.00035 17 2S 0.03472 0.00036 0.42951 0.00000 -0.00119 18 2PX -0.00007 -0.00003 -0.00654 0.00000 0.49339 19 2PY -0.00083 -0.00026 -0.06224 0.00000 -0.04752 20 2PZ 0.00000 0.00000 0.00000 0.49590 0.00000 21 3S 0.00439 -0.00112 0.42951 0.00000 -0.00060 22 3PX 0.00001 0.00033 -0.00138 0.00000 0.25108 23 3PY 0.00027 0.00017 -0.02412 0.00000 -0.02466 24 3PZ 0.00000 0.00000 0.00000 0.25412 0.00000 25 4XX -0.00828 0.00007 -0.00876 0.00000 0.01019 26 4YY -0.00847 -0.00040 -0.00757 0.00000 0.00209 27 4ZZ -0.00825 -0.00001 -0.00841 0.00000 -0.01203 28 4XY 0.00001 0.00003 0.00017 0.00000 -0.02017 29 4XZ 0.00000 0.00000 0.00000 -0.01553 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01862 0.00000 31 5 B 1S -0.00002 0.99258 -0.02982 0.00000 0.00878 32 2S -0.00018 0.05577 0.03881 0.00000 -0.01095 33 2PX -0.00001 0.00000 -0.00073 0.00000 0.04558 34 2PY -0.00026 -0.00186 -0.04723 0.00000 0.01198 35 2PZ 0.00000 0.00000 0.00000 0.05379 0.00000 36 3S -0.00053 -0.01685 -0.00413 0.00000 -0.01767 37 3PX -0.00004 -0.00135 -0.00235 0.00000 0.00618 38 3PY 0.00023 0.00068 0.00910 0.00000 -0.00050 39 3PZ 0.00000 0.00000 0.00000 -0.00610 0.00000 40 4XX 0.00001 -0.00951 -0.00205 0.00000 0.00070 41 4YY 0.00048 -0.00975 0.01469 0.00000 -0.00202 42 4ZZ -0.00004 -0.01011 -0.00505 0.00000 0.00091 43 4XY -0.00001 -0.00004 -0.00007 0.00000 -0.00888 44 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00839 0.00000 46 6 H 1S 0.00005 -0.00060 0.00773 -0.01895 0.00247 47 2S 0.00004 0.00335 0.00443 -0.02027 0.00494 48 3PX -0.00001 -0.00007 -0.00048 0.00052 0.00071 49 3PY 0.00000 -0.00011 -0.00115 0.00074 -0.00003 50 3PZ 0.00001 0.00037 0.00129 -0.00064 0.00023 51 7 H 1S 0.00005 -0.00060 0.00773 0.01895 0.00247 52 2S 0.00004 0.00335 0.00443 0.02027 0.00494 53 3PX -0.00001 -0.00007 -0.00048 -0.00052 0.00071 54 3PY 0.00000 -0.00011 -0.00115 -0.00074 -0.00003 55 3PZ -0.00001 -0.00037 -0.00129 -0.00064 -0.00023 6 7 8 9 10 O O O O V Eigenvalues -- -0.50490 -0.34278 -0.28028 -0.10808 0.02670 1 1 H 1S -0.06127 -0.02149 0.00000 -0.10268 -0.06173 2 2S -0.03268 -0.04073 0.00000 -0.24575 -0.86643 3 3PX 0.00677 0.00255 0.00000 -0.00043 -0.01248 4 3PY 0.00892 0.00817 0.00000 0.00778 0.00334 5 3PZ 0.00000 0.00000 -0.00219 0.00000 0.00000 6 2 H 1S -0.07744 -0.04311 -0.05800 0.03961 -0.06863 7 2S -0.04326 -0.06066 -0.05767 0.02060 -0.82202 8 3PX -0.00260 -0.00042 -0.00139 0.00012 0.00652 9 3PY 0.00912 0.00872 0.00215 -0.00164 0.00238 10 3PZ 0.00619 0.00211 0.00052 -0.00127 -0.01049 11 3 H 1S -0.07744 -0.04311 0.05800 0.03961 -0.06863 12 2S -0.04326 -0.06066 0.05767 0.02060 -0.82202 13 3PX -0.00260 -0.00042 0.00139 0.00012 0.00652 14 3PY 0.00912 0.00872 -0.00215 -0.00164 0.00238 15 3PZ -0.00619 -0.00211 0.00052 0.00127 0.01049 16 4 N 1S -0.01717 -0.04676 0.00000 -0.02182 -0.13191 17 2S 0.03941 0.10999 0.00000 0.04623 0.19722 18 2PX 0.04417 0.03469 0.00000 -0.04197 0.01201 19 2PY 0.42647 0.32396 0.00000 0.04156 -0.16969 20 2PZ 0.00000 0.00000 -0.07699 0.00000 0.00000 21 3S 0.05659 0.22518 0.00000 0.19318 1.79447 22 3PX 0.02737 0.01895 0.00000 0.01071 0.00634 23 3PY 0.25575 0.22403 0.00000 0.02247 -0.29139 24 3PZ 0.00000 0.00000 -0.03273 0.00000 0.00000 25 4XX -0.00049 0.00047 0.00000 -0.00979 -0.04220 26 4YY 0.00288 -0.01072 0.00000 -0.00787 -0.02887 27 4ZZ -0.00149 -0.00228 0.00000 0.00632 -0.04273 28 4XY -0.00106 -0.00369 0.00000 0.02794 -0.00193 29 4XZ 0.00000 0.00000 0.00620 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.01572 0.00000 0.00000 31 5 B 1S -0.15546 0.10746 0.00000 0.06259 -0.00798 32 2S 0.22740 -0.17176 0.00000 -0.08723 0.03956 33 2PX 0.02385 -0.08118 0.00000 0.48239 -0.03929 34 2PY -0.09925 -0.24218 0.00000 -0.05582 0.12229 35 2PZ 0.00000 0.00000 0.38590 0.00000 0.00000 36 3S 0.19873 -0.22667 0.00000 -0.32987 0.02688 37 3PX -0.00332 -0.01540 0.00000 0.53137 -0.03823 38 3PY -0.01636 -0.04219 0.00000 -0.05697 0.21488 39 3PZ 0.00000 0.00000 0.15621 0.00000 0.00000 40 4XX -0.00367 -0.00929 0.00000 -0.01253 -0.00392 41 4YY 0.01361 0.02989 0.00000 0.00468 -0.00428 42 4ZZ -0.00496 -0.02572 0.00000 0.00631 0.00109 43 4XY -0.00060 -0.00198 0.00000 -0.00777 0.00129 44 4XZ 0.00000 0.00000 0.01796 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00987 0.00000 0.00000 46 6 H 1S 0.09546 -0.17988 -0.23530 0.05426 0.01939 47 2S 0.06232 -0.18014 -0.25660 0.07310 -0.04867 48 3PX -0.00185 0.00094 0.00263 0.00960 -0.00174 49 3PY -0.00368 0.00059 0.00530 -0.00274 0.00433 50 3PZ 0.00648 -0.00710 -0.00426 0.00216 0.00165 51 7 H 1S 0.09546 -0.17988 0.23530 0.05426 0.01939 52 2S 0.06232 -0.18014 0.25660 0.07310 -0.04867 53 3PX -0.00185 0.00094 -0.00263 0.00960 -0.00174 54 3PY -0.00368 0.00059 -0.00530 -0.00274 0.00433 55 3PZ -0.00648 0.00710 -0.00426 -0.00216 -0.00165 11 12 13 14 15 V V V V V Eigenvalues -- 0.10019 0.10374 0.20058 0.22470 0.24489 1 1 H 1S 0.13401 0.00000 0.02027 -0.04406 0.00000 2 2S 1.50042 0.00000 0.40146 -0.22714 0.00000 3 3PX 0.00517 0.00000 0.00170 0.00160 0.00000 4 3PY -0.00614 0.00000 0.00830 0.00333 0.00000 5 3PZ 0.00000 -0.00792 0.00000 0.00000 -0.00040 6 2 H 1S -0.06814 0.12485 0.04909 -0.00072 -0.06207 7 2S -0.80251 1.35810 0.44757 -0.04311 -0.02062 8 3PX -0.00475 -0.00581 -0.00058 -0.00315 -0.00031 9 3PY 0.00270 -0.00541 0.00165 -0.01075 0.01803 10 3PZ -0.00592 0.00164 0.00150 0.00229 -0.00066 11 3 H 1S -0.06814 -0.12485 0.04909 -0.00072 0.06207 12 2S -0.80251 -1.35810 0.44757 -0.04311 0.02062 13 3PX -0.00475 0.00581 -0.00058 -0.00315 0.00031 14 3PY 0.00270 0.00541 0.00165 -0.01075 -0.01803 15 3PZ 0.00592 0.00164 -0.00150 -0.00229 -0.00066 16 4 N 1S -0.00268 0.00000 -0.03019 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0.00000 0.00011 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.02880 0.00549 0.00151 0.02700 -0.00023 47 2S 0.05092 0.00966 0.00213 0.04113 -0.00055 48 3PX 0.00019 0.00070 0.00001 0.00006 0.00000 49 3PY 0.00002 0.00003 0.00002 0.00008 -0.00001 50 3PZ 0.00047 0.00008 0.00002 -0.00002 -0.00002 51 7 H 1S 0.02880 0.00549 0.00151 0.02700 -0.00023 52 2S 0.05092 0.00966 0.00213 0.04113 -0.00055 53 3PX 0.00019 0.00070 0.00001 0.00006 0.00000 54 3PY 0.00002 0.00003 0.00002 0.00008 -0.00001 55 3PZ 0.00047 0.00008 0.00002 -0.00002 -0.00002 41 42 43 44 45 41 4YY 0.00277 42 4ZZ -0.00052 0.00183 43 4XY 0.00000 0.00000 0.00027 44 4XZ 0.00000 0.00000 0.00000 0.00090 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 46 6 H 1S -0.00094 0.00389 0.00011 0.00197 0.00079 47 2S -0.00304 0.00490 0.00004 0.00073 0.00029 48 3PX 0.00000 0.00000 -0.00001 -0.00002 0.00001 49 3PY -0.00001 0.00000 0.00000 0.00002 -0.00001 50 3PZ -0.00002 0.00008 0.00001 0.00003 0.00001 51 7 H 1S -0.00094 0.00389 0.00011 0.00197 0.00079 52 2S -0.00304 0.00490 0.00004 0.00073 0.00029 53 3PX 0.00000 0.00000 -0.00001 -0.00002 0.00001 54 3PY -0.00001 0.00000 0.00000 0.00002 -0.00001 55 3PZ -0.00002 0.00008 0.00001 0.00003 0.00001 46 47 48 49 50 46 6 H 1S 0.20460 47 2S 0.14500 0.24046 48 3PX 0.00000 0.00000 0.00013 49 3PY 0.00000 0.00000 0.00000 0.00009 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 51 7 H 1S -0.00010 -0.00316 0.00000 0.00000 0.00001 52 2S -0.00316 -0.01476 0.00000 0.00000 0.00011 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00001 0.00011 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20460 52 2S 0.14500 0.24046 53 3PX 0.00000 0.00000 0.00013 54 3PY 0.00000 0.00000 0.00000 0.00009 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 Gross orbital populations: Total Alpha Beta Spin 1 1 H 1S 0.50565 0.26329 0.24236 0.02093 2 2S 0.18034 0.09934 0.08100 0.01834 3 3PX 0.01279 0.00631 0.00648 -0.00017 4 3PY 0.00695 0.00362 0.00332 0.00030 5 3PZ 0.00408 0.00205 0.00202 0.00003 6 2 H 1S 0.50679 0.25467 0.25212 0.00254 7 2S 0.16244 0.08002 0.08243 -0.00241 8 3PX 0.00663 0.00331 0.00332 -0.00001 9 3PY 0.00641 0.00317 0.00324 -0.00006 10 3PZ 0.01098 0.00552 0.00547 0.00005 11 3 H 1S 0.50679 0.25467 0.25212 0.00254 12 2S 0.16244 0.08002 0.08243 -0.00241 13 3PX 0.00663 0.00331 0.00332 -0.00001 14 3PY 0.00641 0.00317 0.00324 -0.00006 15 3PZ 0.01098 0.00552 0.00547 0.00005 16 4 N 1S 1.99172 0.99587 0.99585 0.00002 17 2S 0.79123 0.39601 0.39522 0.00080 18 2PX 0.80708 0.40141 0.40567 -0.00426 19 2PY 0.91669 0.45455 0.46214 -0.00759 20 2PZ 0.81315 0.40647 0.40667 -0.00020 21 3S 0.83272 0.41149 0.42122 -0.00973 22 3PX 0.44015 0.21895 0.22121 -0.00226 23 3PY 0.55607 0.27225 0.28382 -0.01156 24 3PZ 0.43460 0.21663 0.21797 -0.00134 25 4XX -0.01149 -0.00578 -0.00571 -0.00007 26 4YY -0.01233 -0.00633 -0.00600 -0.00032 27 4ZZ -0.01099 -0.00525 -0.00574 0.00050 28 4XY 0.01046 0.00783 0.00263 0.00521 29 4XZ 0.00501 0.00251 0.00250 0.00002 30 4YZ 0.00767 0.00385 0.00381 0.00004 31 5 B 1S 1.99119 0.99571 0.99548 0.00023 32 2S 0.49711 0.26575 0.23135 0.03440 33 2PX 0.45491 0.42559 0.02932 0.39627 34 2PY 0.34368 0.17971 0.16397 0.01573 35 2PZ 0.62000 0.31737 0.30264 0.01473 36 3S 0.47563 0.31174 0.16389 0.14786 37 3PX 0.44500 0.44152 0.00348 0.43804 38 3PY 0.03819 0.02352 0.01467 0.00885 39 3PZ 0.22495 0.12547 0.09948 0.02599 40 4XX -0.00754 0.00252 -0.01007 0.01259 41 4YY 0.01378 0.00499 0.00879 -0.00379 42 4ZZ 0.01998 0.00711 0.01287 -0.00577 43 4XY 0.00232 0.00099 0.00133 -0.00034 44 4XZ 0.00646 0.00265 0.00380 -0.00115 45 4YZ 0.00465 0.00239 0.00226 0.00013 46 6 H 1S 0.51843 0.25558 0.26285 -0.00727 47 2S 0.57587 0.26759 0.30829 -0.04070 48 3PX 0.00204 0.00167 0.00037 0.00129 49 3PY 0.00121 0.00067 0.00054 0.00013 50 3PZ 0.00328 0.00174 0.00154 0.00020 51 7 H 1S 0.51843 0.25558 0.26285 -0.00727 52 2S 0.57587 0.26759 0.30829 -0.04070 53 3PX 0.00204 0.00167 0.00037 0.00129 54 3PY 0.00121 0.00067 0.00054 0.00013 55 3PZ 0.00328 0.00174 0.00154 0.00020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.488623 -0.023359 -0.023359 0.295838 -0.026137 -0.000903 2 H -0.023359 0.413588 -0.021010 0.341448 -0.018912 0.002946 3 H -0.023359 -0.021010 0.413588 0.341448 -0.018912 -0.001449 4 N 0.295838 0.341448 0.341448 6.480653 0.172225 -0.029942 5 B -0.026137 -0.018912 -0.018912 0.172225 4.190798 0.415614 6 H -0.000903 0.002946 -0.001449 -0.029942 0.415614 0.735519 7 H -0.000903 -0.001449 0.002946 -0.029942 0.415614 -0.020949 7 1 H -0.000903 2 H -0.001449 3 H 0.002946 4 N -0.029942 5 B 0.415614 6 H -0.020949 7 H 0.735519 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.112556 -0.004602 -0.004602 -0.039188 -0.019751 -0.002495 2 H -0.004602 0.002537 0.000304 0.007091 -0.005228 -0.000101 3 H -0.004602 0.000304 0.002537 0.007091 -0.005228 0.000109 4 N -0.039188 0.007091 0.007091 0.019430 -0.029342 0.002087 5 B -0.019751 -0.005228 -0.005228 -0.029342 1.143891 -0.000285 6 H -0.002495 -0.000101 0.000109 0.002087 -0.000285 -0.047025 7 H -0.002495 0.000109 -0.000101 0.002087 -0.000285 0.001371 7 1 H -0.002495 2 H 0.000109 3 H -0.000101 4 N 0.002087 5 B -0.000285 6 H 0.001371 7 H -0.047025 Mulliken charges and spin densities: 1 2 1 H 0.290199 0.039425 2 H 0.306746 0.000111 3 H 0.306746 0.000111 4 N -0.571727 -0.030743 5 B -0.130291 1.083772 6 H -0.100837 -0.046338 7 H -0.100837 -0.046338 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 4 N 0.331965 0.008905 5 B -0.331965 0.991095 APT charges: 1 1 H 0.051057 2 H 0.194983 3 H 0.194983 4 N -0.194904 5 B 0.120619 6 H -0.183369 7 H -0.183369 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 N 0.246120 5 B -0.246120 Electronic spatial extent (au): = 105.3577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0485 Y= -5.6300 Z= 0.0000 Tot= 5.6302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8858 YY= -16.1888 ZZ= -14.6466 XY= 0.5283 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3546 YY= -0.9484 ZZ= 0.5938 XY= 0.5283 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2487 YYY= -19.1109 ZZZ= 0.0000 XYY= 0.3451 XXY= -7.9431 XXZ= 0.0000 XZZ= -1.2567 YZZ= -7.8885 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.6143 YYYY= -104.1957 ZZZZ= -34.0285 XXXY= -2.2897 XXXZ= 0.0000 YYYX= -1.5326 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.2949 XXZZ= -9.5867 YYZZ= -22.9733 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5967 N-N= 3.574974030951D+01 E-N=-2.622536002106D+02 KE= 8.175257097117D+01 Symmetry A' KE= 7.758275050640D+01 Symmetry A" KE= 4.169820464768D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.419885 21.957348 2 O -6.684866 10.793694 3 O -0.952497 1.854261 4 O -0.551701 1.350390 5 O -0.548832 1.349852 6 O -0.504902 1.316989 7 O -0.342780 1.121836 8 O -0.280281 0.736958 9 O -0.108081 0.775875 10 V 0.026699 1.078178 11 V 0.100188 1.071741 12 V 0.103737 1.059763 13 V 0.200584 1.100316 14 V 0.224700 1.102765 15 V 0.244891 0.716417 16 V 0.453484 1.362992 17 V 0.470978 1.579680 18 V 0.482870 1.608983 19 V 0.544412 1.329315 20 V 0.664615 1.699786 21 V 0.676674 1.743840 22 V 0.752775 2.337860 23 V 0.795898 2.837437 24 V 0.797198 2.813754 25 V 0.839468 2.791000 26 V 0.960162 2.195008 27 V 0.974239 2.111222 28 V 1.195253 2.169650 29 V 1.201441 2.119502 30 V 1.333124 2.398471 31 V 1.517715 2.508718 32 V 1.517865 2.436670 33 V 1.621293 2.649804 34 V 1.715266 2.668054 35 V 1.715800 2.824131 36 V 2.004553 2.908504 37 V 2.170128 3.435028 38 V 2.191718 3.454596 39 V 2.260878 3.129369 40 V 2.285287 3.599356 41 V 2.333658 3.215370 42 V 2.335776 3.109341 43 V 2.380123 3.246677 44 V 2.573660 3.437579 45 V 2.605600 3.402013 46 V 2.732387 3.743703 47 V 2.878933 3.946210 48 V 2.892138 3.981448 49 V 3.117156 5.421256 50 V 3.161381 4.934138 51 V 3.240134 4.543024 52 V 3.356419 5.376849 53 V 3.374644 5.275524 54 V 3.591947 7.403271 55 V 4.079847 9.189715 Orbital energies and kinetic energies (beta): 1 2 1 O -14.420072 21.956766 2 O -6.675680 10.804961 3 O -0.951073 1.861376 4 O -0.550996 1.351852 5 O -0.544592 1.363127 6 O -0.490708 1.359967 7 O -0.332234 1.066699 8 O -0.273935 0.730620 9 V 0.023204 0.972940 10 V 0.041156 0.765149 11 V 0.103363 1.059559 12 V 0.104685 1.055822 13 V 0.214256 0.962007 14 V 0.242651 1.252473 15 V 0.260499 0.723453 16 V 0.460743 1.357671 17 V 0.482487 1.641602 18 V 0.529373 1.537361 19 V 0.573675 1.481053 20 V 0.673941 1.704645 21 V 0.681007 1.738098 22 V 0.760452 2.317638 23 V 0.797214 2.813736 24 V 0.799037 2.837867 25 V 0.843223 2.769339 26 V 0.971392 2.227471 27 V 0.984049 2.127356 28 V 1.215233 2.182910 29 V 1.223296 2.138089 30 V 1.354007 2.401836 31 V 1.527216 2.489531 32 V 1.556023 2.423779 33 V 1.642768 2.685923 34 V 1.726780 2.656757 35 V 1.743593 2.758253 36 V 2.007576 2.908517 37 V 2.173828 3.435524 38 V 2.192700 3.457350 39 V 2.261449 3.128494 40 V 2.289980 3.575963 41 V 2.341259 3.229596 42 V 2.345756 3.114283 43 V 2.387706 3.246049 44 V 2.581943 3.435187 45 V 2.610846 3.403189 46 V 2.735034 3.743695 47 V 2.880973 3.947109 48 V 2.894616 3.980908 49 V 3.120534 5.453405 50 V 3.168136 4.896206 51 V 3.245735 4.550762 52 V 3.361459 5.361247 53 V 3.376100 5.268771 54 V 3.616742 7.429548 55 V 4.081926 9.181742 Total kinetic energy from orbitals= 8.175257097117D+01 Exact polarizability: 18.865 -0.029 27.480 0.000 0.000 23.657 Approx polarizability: 24.460 -0.334 30.946 0.000 0.000 29.814 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.01977 88.35040 31.52562 29.47052 2 H(1) 0.00269 12.04327 4.29734 4.01720 3 H(1) 0.00269 12.04327 4.29734 4.01720 4 N(14) 0.02567 8.29511 2.95990 2.76695 5 B(11) 0.18439 264.48873 94.37615 88.22394 6 H(1) -0.00580 -25.92834 -9.25188 -8.64876 7 H(1) -0.00580 -25.92834 -9.25188 -8.64876 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003882 0.011248 -0.007367 2 Atom -0.008184 0.014214 -0.006031 3 Atom -0.008184 0.014214 -0.006031 4 Atom -0.006371 0.007380 -0.001009 5 Atom 0.416654 -0.207573 -0.209081 6 Atom 0.012124 -0.029654 0.017530 7 Atom 0.012124 -0.029654 0.017530 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005896 0.000000 0.000000 2 Atom -0.000200 -0.001219 -0.010201 3 Atom -0.000200 0.001219 0.010201 4 Atom 0.002052 0.000000 0.000000 5 Atom -0.082568 0.000000 0.000000 6 Atom 0.000862 -0.016807 -0.023083 7 Atom 0.000862 0.016807 0.023083 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0074 -3.930 -1.402 -1.311 0.0000 0.0000 1.0000 1 H(1) Bbb -0.0059 -3.152 -1.125 -1.051 0.9457 0.3250 0.0000 Bcc 0.0133 7.083 2.527 2.363 -0.3250 0.9457 0.0000 Baa -0.0108 -5.776 -2.061 -1.927 0.4143 0.3462 0.8417 2 H(1) Bbb -0.0076 -4.076 -1.454 -1.360 0.9101 -0.1684 -0.3786 Bcc 0.0185 9.853 3.516 3.286 0.0107 0.9229 -0.3849 Baa -0.0108 -5.776 -2.061 -1.927 -0.4143 -0.3462 0.8417 3 H(1) Bbb -0.0076 -4.076 -1.454 -1.360 0.9101 -0.1684 0.3786 Bcc 0.0185 9.853 3.516 3.286 0.0107 0.9229 0.3849 Baa -0.0067 -0.257 -0.092 -0.086 0.9895 -0.1445 0.0000 4 N(14) Bbb -0.0010 -0.039 -0.014 -0.013 0.0000 0.0000 1.0000 Bcc 0.0077 0.296 0.106 0.099 0.1445 0.9895 0.0000 Baa -0.2183 -37.378 -13.337 -12.468 0.1289 0.9917 0.0000 5 B(11) Bbb -0.2091 -35.798 -12.774 -11.941 0.0000 0.0000 1.0000 Bcc 0.4274 73.176 26.111 24.409 0.9917 -0.1289 0.0000 Baa -0.0397 -21.186 -7.560 -7.067 0.1147 0.9092 0.4003 6 H(1) Bbb 0.0025 1.348 0.481 0.450 0.8330 -0.3076 0.4599 Bcc 0.0372 19.839 7.079 6.617 -0.5413 -0.2807 0.7926 Baa -0.0397 -21.186 -7.560 -7.067 0.1147 0.9092 -0.4003 7 H(1) Bbb 0.0025 1.348 0.481 0.450 0.8330 -0.3076 -0.4599 Bcc 0.0372 19.839 7.079 6.617 0.5413 0.2807 0.7926 --------------------------------------------------------------------------------- ******************************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: nh3bh3 6-31g freq Storage needed: 9379 in NPA, 12329 in NBO ( 805306053 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 H 1 S Val( 1S) 0.57387 2 H 1 S Ryd( 2S) 0.00546 3 H 1 px Ryd( 2p) 0.00055 4 H 1 py Ryd( 2p) 0.00032 5 H 1 pz Ryd( 2p) 0.00023 6 H 2 S Val( 1S) 0.55629 7 H 2 S Ryd( 2S) 0.00128 8 H 2 px Ryd( 2p) 0.00032 9 H 2 py Ryd( 2p) 0.00030 10 H 2 pz Ryd( 2p) 0.00049 11 H 3 S Val( 1S) 0.55629 12 H 3 S Ryd( 2S) 0.00128 13 H 3 px Ryd( 2p) 0.00032 14 H 3 py Ryd( 2p) 0.00030 15 H 3 pz Ryd( 2p) 0.00049 16 N 4 S Cor( 1S) 1.99973 17 N 4 S Val( 2S) 1.45437 18 N 4 S Ryd( 3S) 0.00092 19 N 4 S Ryd( 4S) 0.00001 20 N 4 px Val( 2p) 1.45178 21 N 4 px Ryd( 3p) 0.00062 22 N 4 py Val( 2p) 1.63607 23 N 4 py Ryd( 3p) 0.00258 24 N 4 pz Val( 2p) 1.45044 25 N 4 pz Ryd( 3p) 0.00048 26 N 4 dxy Ryd( 3d) 0.00141 27 N 4 dxz Ryd( 3d) 0.00035 28 N 4 dyz Ryd( 3d) 0.00104 29 N 4 dx2y2 Ryd( 3d) 0.00006 30 N 4 dz2 Ryd( 3d) 0.00021 31 B 5 S Cor( 1S) 1.99919 32 B 5 S Val( 2S) 0.89823 33 B 5 S Ryd( 3S) 0.00198 34 B 5 S Ryd( 4S) 0.00001 35 B 5 px Val( 2p) 0.89299 36 B 5 px Ryd( 3p) 0.01013 37 B 5 py Val( 2p) 0.39139 38 B 5 py Ryd( 3p) 0.00484 39 B 5 pz Val( 2p) 0.88807 40 B 5 pz Ryd( 3p) 0.00284 41 B 5 dxy Ryd( 3d) 0.00021 42 B 5 dxz Ryd( 3d) 0.00081 43 B 5 dyz Ryd( 3d) 0.00015 44 B 5 dx2y2 Ryd( 3d) 0.00087 45 B 5 dz2 Ryd( 3d) 0.00109 46 H 6 S Val( 1S) 1.10399 47 H 6 S Ryd( 2S) 0.00021 48 H 6 px Ryd( 2p) 0.00010 49 H 6 py Ryd( 2p) 0.00010 50 H 6 pz Ryd( 2p) 0.00027 51 H 7 S Val( 1S) 1.10399 52 H 7 S Ryd( 2S) 0.00021 53 H 7 px Ryd( 2p) 0.00010 54 H 7 py Ryd( 2p) 0.00010 55 H 7 pz Ryd( 2p) 0.00027 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.41958 0.00000 0.57387 0.00655 0.58042 H 2 0.44132 0.00000 0.55629 0.00239 0.55868 H 3 0.44132 0.00000 0.55629 0.00239 0.55868 N 4 -1.00006 1.99973 5.99266 0.00767 8.00006 B 5 -0.09282 1.99919 3.07068 0.02295 5.09282 H 6 -0.10467 0.00000 1.10399 0.00068 1.10467 H 7 -0.10467 0.00000 1.10399 0.00068 1.10467 ======================================================================= * Total * 0.00000 3.99892 12.95778 0.04330 17.00000 Natural Population -------------------------------------------------------- Core 3.99892 ( 99.9730% of 4) Valence 12.95778 ( 99.6752% of 13) Natural Minimal Basis 16.95670 ( 99.7453% of 17) Natural Rydberg Basis 0.04330 ( 0.2547% of 17) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57)2S( 0.01) H 2 1S( 0.56) H 3 1S( 0.56) N 4 [core]2S( 1.45)2p( 4.54) B 5 [core]2S( 0.90)2p( 2.17)3p( 0.02) H 6 1S( 1.10) H 7 1S( 1.10) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.30645 0.07230 2 H 1 S Ryd( 2S) 0.00515 0.55143 3 H 1 px Ryd( 2p) 0.00029 2.85819 4 H 1 py Ryd( 2p) 0.00018 2.38811 5 H 1 pz Ryd( 2p) 0.00011 2.29037 6 H 2 S Val( 1S) 0.27875 0.09781 7 H 2 S Ryd( 2S) 0.00063 0.54922 8 H 2 px Ryd( 2p) 0.00016 2.45854 9 H 2 py Ryd( 2p) 0.00015 2.37230 10 H 2 pz Ryd( 2p) 0.00026 2.75153 11 H 3 S Val( 1S) 0.27875 0.09781 12 H 3 S Ryd( 2S) 0.00063 0.54922 13 H 3 px Ryd( 2p) 0.00016 2.45854 14 H 3 py Ryd( 2p) 0.00015 2.37230 15 H 3 pz Ryd( 2p) 0.00026 2.75153 16 N 4 S Cor( 1S) 0.99987 -14.26748 17 N 4 S Val( 2S) 0.72765 -0.68594 18 N 4 S Ryd( 3S) 0.00054 1.31768 19 N 4 S Ryd( 4S) 0.00001 3.84963 20 N 4 px Val( 2p) 0.72289 -0.28623 21 N 4 px Ryd( 3p) 0.00041 0.76222 22 N 4 py Val( 2p) 0.81348 -0.31489 23 N 4 py Ryd( 3p) 0.00130 0.77637 24 N 4 pz Val( 2p) 0.72504 -0.28674 25 N 4 pz Ryd( 3p) 0.00026 0.77669 26 N 4 dxy Ryd( 3d) 0.00101 2.19568 27 N 4 dxz Ryd( 3d) 0.00018 2.40676 28 N 4 dyz Ryd( 3d) 0.00052 2.15061 29 N 4 dx2y2 Ryd( 3d) 0.00002 2.29106 30 N 4 dz2 Ryd( 3d) 0.00012 2.34218 31 B 5 S Cor( 1S) 0.99975 -6.61656 32 B 5 S Val( 2S) 0.51532 -0.04399 33 B 5 S Ryd( 3S) 0.00172 0.62271 34 B 5 S Ryd( 4S) 0.00000 3.50569 35 B 5 px Val( 2p) 0.85686 -0.04382 36 B 5 px Ryd( 3p) 0.00939 0.47569 37 B 5 py Val( 2p) 0.20750 0.10828 38 B 5 py Ryd( 3p) 0.00249 0.48675 39 B 5 pz Val( 2p) 0.45367 0.15598 40 B 5 pz Ryd( 3p) 0.00131 0.47418 41 B 5 dxy Ryd( 3d) 0.00012 1.57335 42 B 5 dxz Ryd( 3d) 0.00030 1.74951 43 B 5 dyz Ryd( 3d) 0.00008 1.81569 44 B 5 dx2y2 Ryd( 3d) 0.00041 1.72174 45 B 5 dz2 Ryd( 3d) 0.00045 1.92828 46 H 6 S Val( 1S) 0.54230 0.02989 47 H 6 S Ryd( 2S) 0.00010 0.78465 48 H 6 px Ryd( 2p) 0.00007 2.36810 49 H 6 py Ryd( 2p) 0.00005 2.38470 50 H 6 pz Ryd( 2p) 0.00013 2.80446 51 H 7 S Val( 1S) 0.54230 0.02989 52 H 7 S Ryd( 2S) 0.00010 0.78465 53 H 7 px Ryd( 2p) 0.00007 2.36810 54 H 7 py Ryd( 2p) 0.00005 2.38470 55 H 7 pz Ryd( 2p) 0.00013 2.80446 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.18782 0.00000 0.30645 0.00573 0.31218 H 2 0.22006 0.00000 0.27875 0.00119 0.27994 H 3 0.22006 0.00000 0.27875 0.00119 0.27994 N 4 -0.49328 0.99987 2.98905 0.00436 3.99328 B 5 -0.54937 0.99975 2.03334 0.01628 3.04937 H 6 -0.04265 0.00000 0.54230 0.00035 0.54265 H 7 -0.04265 0.00000 0.54230 0.00035 0.54265 ======================================================================= * Total * -0.50000 1.99961 6.97093 0.02945 9.00000 Natural Population -------------------------------------------------------- Core 1.99961 ( 99.9807% of 2) Valence 6.97093 ( 99.5847% of 7) Natural Minimal Basis 8.97055 ( 99.6727% of 9) Natural Rydberg Basis 0.02945 ( 0.3273% of 9) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.31)2S( 0.01) H 2 1S( 0.28) H 3 1S( 0.28) N 4 [core]2S( 0.73)2p( 2.26) B 5 [core]2S( 0.52)2p( 1.52)3p( 0.01) H 6 1S( 0.54) H 7 1S( 0.54) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 8.94790 0.05210 2 6 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99961 ( 99.981% of 2) Valence Lewis 6.94829 ( 99.261% of 7) ================== ============================ Total Lewis 8.94790 ( 99.421% of 9) ----------------------------------------------------- Valence non-Lewis 0.04116 ( 0.457% of 9) Rydberg non-Lewis 0.01094 ( 0.122% of 9) ================== ============================ Total non-Lewis 0.05210 ( 0.579% of 9) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99893) BD ( 1) H 1 - N 4 ( 28.61%) 0.5349* H 1 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0103 -0.0301 0.0063 0.0000 ( 71.39%) 0.8449* N 4 s( 20.85%)p 3.79( 79.10%)d 0.00( 0.05%) 0.0000 0.4565 -0.0084 0.0003 0.8033 0.0140 -0.3814 -0.0021 0.0000 0.0000 -0.0213 0.0000 0.0000 0.0049 -0.0086 2. (0.99843) BD ( 1) H 2 - N 4 ( 27.66%) 0.5259* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0021 0.0162 0.0043 -0.0272 ( 72.34%) 0.8505* N 4 s( 21.78%)p 3.59( 78.16%)d 0.00( 0.05%) 0.0000 0.4667 -0.0068 0.0003 -0.4194 -0.0081 -0.3256 -0.0045 0.7067 0.0111 0.0104 -0.0109 -0.0165 -0.0002 0.0059 3. (0.99843) BD ( 1) H 3 - N 4 ( 27.66%) 0.5259* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0021 0.0162 0.0043 0.0272 ( 72.34%) 0.8505* N 4 s( 21.78%)p 3.59( 78.16%)d 0.00( 0.05%) 0.0000 0.4667 -0.0068 0.0003 -0.4194 -0.0081 -0.3256 -0.0045 -0.7067 -0.0111 0.0104 0.0109 0.0165 -0.0002 0.0059 4. (0.99717) BD ( 1) N 4 - B 5 ( 82.56%) 0.9086* N 4 s( 35.54%)p 1.81( 64.46%)d 0.00( 0.00%) 0.0001 0.5960 0.0138 -0.0007 0.0416 -0.0009 0.8009 -0.0378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0006 ( 17.44%) 0.4176* B 5 s( 17.31%)p 4.76( 82.41%)d 0.02( 0.28%) 0.0000 0.4144 -0.0366 0.0007 0.0560 -0.0178 -0.9017 -0.0877 0.0000 0.0000 -0.0030 0.0000 0.0000 -0.0414 -0.0326 5. (0.99527) BD ( 1) B 5 - H 6 ( 45.53%) 0.6747* B 5 s( 32.70%)p 2.06( 67.22%)d 0.00( 0.08%) -0.0001 0.5718 -0.0075 -0.0002 0.3069 0.0017 0.2774 0.0372 -0.7063 -0.0272 0.0005 -0.0181 -0.0070 0.0100 0.0184 ( 54.47%) 0.7381* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0041 -0.0027 -0.0090 0.0149 6. (0.99527) BD ( 1) B 5 - H 7 ( 45.53%) 0.6747* B 5 s( 32.70%)p 2.06( 67.22%)d 0.00( 0.08%) -0.0001 0.5718 -0.0075 -0.0002 0.3069 0.0017 0.2774 0.0372 0.7063 0.0272 0.0005 0.0181 0.0070 0.0100 0.0184 ( 54.47%) 0.7381* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0041 -0.0027 -0.0090 -0.0149 7. (0.99987) CR ( 1) N 4 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99975) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 9. (0.96478) LP ( 1) B 5 s( 17.45%)p 4.73( 82.53%)d 0.00( 0.02%) -0.0001 0.4160 0.0382 0.0004 -0.8937 0.0946 0.1325 -0.0060 0.0000 0.0000 0.0096 0.0000 0.0000 0.0080 -0.0037 10. (0.00539) RY*( 1) H 1 s( 98.68%)p 0.01( 1.32%) 0.0106 0.9933 -0.0123 -0.1141 0.0000 11. (0.00011) RY*( 2) H 1 s( 1.30%)p75.69( 98.70%) 0.0011 0.1142 0.2016 0.9728 0.0000 12. (0.00011) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 13. (0.00000) RY*( 4) H 1 s( 0.11%)p99.99( 99.89%) 14. (0.00067) RY*( 1) H 2 s( 92.63%)p 0.08( 7.37%) 0.0026 0.9625 0.0293 -0.2698 -0.0019 15. (0.00012) RY*( 2) H 2 s( 2.16%)p45.39( 97.84%) 0.0033 0.1468 0.5818 0.5827 0.5481 16. (0.00010) RY*( 3) H 2 s( 4.95%)p19.20( 95.05%) 17. (0.00001) RY*( 4) H 2 s( 0.36%)p99.99( 99.64%) 18. (0.00067) RY*( 1) H 3 s( 92.63%)p 0.08( 7.37%) 0.0026 0.9625 0.0293 -0.2698 0.0019 19. (0.00012) RY*( 2) H 3 s( 2.16%)p45.39( 97.84%) 0.0033 0.1468 0.5818 0.5827 -0.5481 20. (0.00010) RY*( 3) H 3 s( 4.95%)p19.20( 95.05%) 21. (0.00001) RY*( 4) H 3 s( 0.36%)p99.99( 99.64%) 22. (0.00100) RY*( 1) N 4 s( 16.90%)p 1.33( 22.42%)d 3.59( 60.68%) 0.0000 -0.0035 0.4051 0.0695 0.0300 -0.4582 -0.0119 -0.1148 0.0000 0.0000 0.7652 0.0000 0.0000 0.0069 0.1456 23. (0.00022) RY*( 2) N 4 s( 0.00%)p 1.00( 33.59%)d 1.98( 66.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0121 0.5794 0.0000 0.1682 0.7974 0.0000 0.0000 24. (0.00021) RY*( 3) N 4 s( 48.32%)p 0.56( 27.23%)d 0.51( 24.45%) 0.0000 -0.0133 0.6949 -0.0114 -0.0116 -0.0575 -0.0261 -0.5178 0.0000 0.0000 -0.4734 0.0000 0.0000 0.1383 -0.0361 25. (0.00002) RY*( 4) N 4 s( 24.65%)p 2.92( 71.86%)d 0.14( 3.49%) 26. (0.00000) RY*( 5) N 4 s( 0.00%)p 1.00( 65.50%)d 0.53( 34.50%) 27. (0.00000) RY*( 6) N 4 s( 10.16%)p 7.59( 77.10%)d 1.25( 12.74%) 28. (0.00000) RY*( 7) N 4 s( 0.00%)p 1.00( 0.99%)d99.62( 99.01%) 29. (0.00000) RY*( 8) N 4 s( 98.97%)p 0.00( 0.42%)d 0.01( 0.61%) 30. (0.00000) RY*( 9) N 4 s( 1.01%)p 0.53( 0.54%)d97.87( 98.46%) 31. (0.00000) RY*(10) N 4 s( 0.05%)p10.09( 0.47%)d99.99( 99.49%) 32. (0.00073) RY*( 1) B 5 s( 0.20%)p99.99( 95.72%)d20.69( 4.08%) 0.0000 0.0322 -0.0301 0.0057 -0.0834 -0.9743 0.0297 -0.0060 0.0000 0.0000 0.1950 0.0000 0.0000 -0.0281 0.0448 33. (0.00065) RY*( 2) B 5 s( 0.00%)p 1.00( 92.33%)d 0.08( 7.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0317 0.9603 0.0000 -0.1070 -0.2555 0.0000 0.0000 34. (0.00034) RY*( 3) B 5 s( 4.41%)p20.73( 91.31%)d 0.97( 4.28%) 0.0000 -0.0027 0.1752 -0.1155 -0.0163 -0.0039 -0.1136 0.9487 0.0000 0.0000 0.0392 0.0000 0.0000 0.1446 0.1427 35. (0.00000) RY*( 4) B 5 s( 98.65%)p 0.01( 1.35%)d 0.00( 0.00%) 36. (0.00001) RY*( 5) B 5 s( 96.37%)p 0.04( 3.63%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) B 5 s( 0.02%)p99.99( 3.96%)d99.99( 96.03%) 38. (0.00000) RY*( 7) B 5 s( 0.00%)p 1.00( 1.29%)d76.47( 98.71%) 39. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 6.46%)d14.49( 93.54%) 40. (0.00000) RY*( 9) B 5 s( 0.10%)p22.72( 2.31%)d99.99( 97.59%) 41. (0.00000) RY*(10) B 5 s( 0.10%)p23.16( 2.27%)d99.99( 97.63%) 42. (0.00010) RY*( 1) H 6 s( 89.74%)p 0.11( 10.26%) -0.0047 0.9473 0.2353 -0.2143 -0.0366 43. (0.00007) RY*( 2) H 6 s( 7.71%)p11.96( 92.29%) 44. (0.00000) RY*( 3) H 6 s( 1.87%)p52.43( 98.13%) 45. (0.00000) RY*( 4) H 6 s( 0.71%)p99.99( 99.29%) 46. (0.00010) RY*( 1) H 7 s( 89.74%)p 0.11( 10.26%) -0.0047 0.9473 0.2353 -0.2143 0.0366 47. (0.00007) RY*( 2) H 7 s( 7.71%)p11.96( 92.29%) 48. (0.00000) RY*( 3) H 7 s( 1.87%)p52.43( 98.13%) 49. (0.00000) RY*( 4) H 7 s( 0.71%)p99.99( 99.29%) 50. (0.02911) BD*( 1) H 1 - N 4 ( 71.39%) 0.8449* H 1 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0103 -0.0301 0.0063 0.0000 ( 28.61%) -0.5349* N 4 s( 20.85%)p 3.79( 79.10%)d 0.00( 0.05%) 0.0000 0.4565 -0.0084 0.0003 0.8033 0.0140 -0.3814 -0.0021 0.0000 0.0000 -0.0213 0.0000 0.0000 0.0049 -0.0086 51. (0.00396) BD*( 1) H 2 - N 4 ( 72.34%) 0.8505* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0021 0.0162 0.0043 -0.0272 ( 27.66%) -0.5259* N 4 s( 21.78%)p 3.59( 78.16%)d 0.00( 0.05%) 0.0000 0.4667 -0.0068 0.0003 -0.4194 -0.0081 -0.3256 -0.0045 0.7067 0.0111 0.0104 -0.0109 -0.0165 -0.0002 0.0059 52. (0.00396) BD*( 1) H 3 - N 4 ( 72.34%) 0.8505* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0021 0.0162 0.0043 0.0272 ( 27.66%) -0.5259* N 4 s( 21.78%)p 3.59( 78.16%)d 0.00( 0.05%) 0.0000 0.4667 -0.0068 0.0003 -0.4194 -0.0081 -0.3256 -0.0045 -0.7067 -0.0111 0.0104 0.0109 0.0165 -0.0002 0.0059 53. (0.00271) BD*( 1) N 4 - B 5 ( 17.44%) 0.4176* N 4 s( 35.54%)p 1.81( 64.46%)d 0.00( 0.00%) -0.0001 -0.5960 -0.0138 0.0007 -0.0416 0.0009 -0.8009 0.0378 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0006 ( 82.56%) -0.9086* B 5 s( 17.31%)p 4.76( 82.41%)d 0.02( 0.28%) 0.0000 -0.4144 0.0366 -0.0007 -0.0560 0.0178 0.9017 0.0877 0.0000 0.0000 0.0030 0.0000 0.0000 0.0414 0.0326 54. (0.00072) BD*( 1) B 5 - H 6 ( 54.47%) 0.7381* B 5 s( 32.70%)p 2.06( 67.22%)d 0.00( 0.08%) -0.0001 0.5718 -0.0075 -0.0002 0.3069 0.0017 0.2774 0.0372 -0.7063 -0.0272 0.0005 -0.0181 -0.0070 0.0100 0.0184 ( 45.53%) -0.6747* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0041 -0.0027 -0.0090 0.0149 55. (0.00072) BD*( 1) B 5 - H 7 ( 54.47%) 0.7381* B 5 s( 32.70%)p 2.06( 67.22%)d 0.00( 0.08%) -0.0001 0.5718 -0.0075 -0.0002 0.3069 0.0017 0.2774 0.0372 0.7063 0.0272 0.0005 0.0181 0.0070 0.0100 0.0184 ( 45.53%) -0.6747* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0041 -0.0027 -0.0090 -0.0149 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 ======================================================================================== 2. BD ( 1) H 2 - N 4 143.7 35.5 -- -- -- 37.0 217.7 1.4 3. BD ( 1) H 3 - N 4 36.3 35.5 -- -- -- 143.0 217.7 1.4 4. BD ( 1) N 4 - B 5 90.0 90.0 90.0 86.9 3.1 90.0 272.2 2.2 5. BD ( 1) B 5 - H 6 151.5 43.9 149.0 45.5 2.6 -- -- -- 6. BD ( 1) B 5 - H 7 28.5 43.9 31.0 45.5 2.6 -- -- -- 9. LP ( 1) B 5 -- -- 90.0 171.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 4 / 32. RY*( 1) B 5 0.35 1.19 0.026 2. BD ( 1) H 2 - N 4 / 53. BD*( 1) N 4 - B 5 0.33 0.97 0.023 3. BD ( 1) H 3 - N 4 / 53. BD*( 1) N 4 - B 5 0.33 0.97 0.023 4. BD ( 1) N 4 - B 5 / 10. RY*( 1) H 1 0.28 1.19 0.023 4. BD ( 1) N 4 - B 5 / 14. RY*( 1) H 2 0.36 1.31 0.028 4. BD ( 1) N 4 - B 5 / 18. RY*( 1) H 3 0.36 1.31 0.028 4. BD ( 1) N 4 - B 5 / 50. BD*( 1) H 1 - N 4 0.66 1.01 0.033 4. BD ( 1) N 4 - B 5 / 51. BD*( 1) H 2 - N 4 0.71 1.03 0.034 4. BD ( 1) N 4 - B 5 / 52. BD*( 1) H 3 - N 4 0.71 1.03 0.034 5. BD ( 1) B 5 - H 6 / 51. BD*( 1) H 2 - N 4 1.01 0.77 0.035 5. BD ( 1) B 5 - H 6 / 53. BD*( 1) N 4 - B 5 0.41 0.64 0.020 6. BD ( 1) B 5 - H 7 / 52. BD*( 1) H 3 - N 4 1.01 0.77 0.035 6. BD ( 1) B 5 - H 7 / 53. BD*( 1) N 4 - B 5 0.41 0.64 0.020 7. CR ( 1) N 4 / 34. RY*( 3) B 5 0.51 14.85 0.109 9. LP ( 1) B 5 / 22. RY*( 1) N 4 0.36 1.90 0.033 9. LP ( 1) B 5 / 50. BD*( 1) H 1 - N 4 4.21 0.51 0.059 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H5BN) 1. BD ( 1) H 1 - N 4 0.99893 -0.67503 32(v) 2. BD ( 1) H 2 - N 4 0.99843 -0.68051 53(g) 3. BD ( 1) H 3 - N 4 0.99843 -0.68051 53(g) 4. BD ( 1) N 4 - B 5 0.99717 -0.61585 51(g),52(g),50(g),14(v) 18(v),10(v) 5. BD ( 1) B 5 - H 6 0.99527 -0.35295 51(v),53(g) 6. BD ( 1) B 5 - H 7 0.99527 -0.35295 52(v),53(g) 7. CR ( 1) N 4 0.99987 -14.26732 34(v) 8. CR ( 1) B 5 0.99975 -6.61670 9. LP ( 1) B 5 0.96478 -0.12132 50(v),22(v) 10. RY*( 1) H 1 0.00539 0.57744 11. RY*( 2) H 1 0.00011 2.27522 12. RY*( 3) H 1 0.00011 2.29037 13. RY*( 4) H 1 0.00000 2.93011 14. RY*( 1) H 2 0.00067 0.69606 15. RY*( 2) H 2 0.00012 2.24696 16. RY*( 3) H 2 0.00010 2.21840 17. RY*( 4) H 2 0.00001 2.95956 18. RY*( 1) H 3 0.00067 0.69606 19. RY*( 2) H 3 0.00012 2.24696 20. RY*( 3) H 3 0.00010 2.21840 21. RY*( 4) H 3 0.00001 2.95956 22. RY*( 1) N 4 0.00100 1.77425 23. RY*( 2) N 4 0.00022 1.77529 24. RY*( 3) N 4 0.00021 1.45150 25. RY*( 4) N 4 0.00002 0.93897 26. RY*( 5) N 4 0.00000 1.25692 27. RY*( 6) N 4 0.00000 1.00492 28. RY*( 7) N 4 0.00000 2.29578 29. RY*( 8) N 4 0.00000 3.82458 30. RY*( 9) N 4 0.00000 2.27101 31. RY*( 10) N 4 0.00000 2.26896 32. RY*( 1) B 5 0.00073 0.51860 33. RY*( 2) B 5 0.00065 0.56433 34. RY*( 3) B 5 0.00034 0.58273 35. RY*( 4) B 5 0.00000 3.46394 36. RY*( 5) B 5 0.00001 0.61790 37. RY*( 6) B 5 0.00000 1.53722 38. RY*( 7) B 5 0.00000 1.72811 39. RY*( 8) B 5 0.00000 1.73241 40. RY*( 9) B 5 0.00000 1.68743 41. RY*( 10) B 5 0.00000 1.87390 42. RY*( 1) H 6 0.00010 0.93213 43. RY*( 2) H 6 0.00007 2.17526 44. RY*( 3) H 6 0.00000 2.39611 45. RY*( 4) H 6 0.00000 2.83447 46. RY*( 1) H 7 0.00010 0.93213 47. RY*( 2) H 7 0.00007 2.17526 48. RY*( 3) H 7 0.00000 2.39611 49. RY*( 4) H 7 0.00000 2.83447 50. BD*( 1) H 1 - N 4 0.02911 0.39115 51. BD*( 1) H 2 - N 4 0.00396 0.41476 52. BD*( 1) H 3 - N 4 0.00396 0.41476 53. BD*( 1) N 4 - B 5 0.00271 0.28608 54. BD*( 1) B 5 - H 6 0.00072 0.50023 55. BD*( 1) B 5 - H 7 0.00072 0.50023 ------------------------------- Total Lewis 8.94790 ( 99.4211%) Valence non-Lewis 0.04116 ( 0.4574%) Rydberg non-Lewis 0.01094 ( 0.1215%) ------------------------------- Total unit 1 9.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.26742 0.08771 2 H 1 S Ryd( 2S) 0.00030 0.55612 3 H 1 px Ryd( 2p) 0.00026 2.86714 4 H 1 py Ryd( 2p) 0.00015 2.39642 5 H 1 pz Ryd( 2p) 0.00011 2.29862 6 H 2 S Val( 1S) 0.27755 0.09883 7 H 2 S Ryd( 2S) 0.00065 0.54946 8 H 2 px Ryd( 2p) 0.00016 2.45931 9 H 2 py Ryd( 2p) 0.00015 2.37300 10 H 2 pz Ryd( 2p) 0.00023 2.75233 11 H 3 S Val( 1S) 0.27755 0.09883 12 H 3 S Ryd( 2S) 0.00065 0.54946 13 H 3 px Ryd( 2p) 0.00016 2.45931 14 H 3 py Ryd( 2p) 0.00015 2.37300 15 H 3 pz Ryd( 2p) 0.00023 2.75233 16 N 4 S Cor( 1S) 0.99986 -14.26760 17 N 4 S Val( 2S) 0.72673 -0.68630 18 N 4 S Ryd( 3S) 0.00038 1.32255 19 N 4 S Ryd( 4S) 0.00000 3.85037 20 N 4 px Val( 2p) 0.72888 -0.28701 21 N 4 px Ryd( 3p) 0.00021 0.76655 22 N 4 py Val( 2p) 0.82259 -0.31614 23 N 4 py Ryd( 3p) 0.00129 0.77936 24 N 4 pz Val( 2p) 0.72540 -0.28674 25 N 4 pz Ryd( 3p) 0.00022 0.77873 26 N 4 dxy Ryd( 3d) 0.00040 2.19759 27 N 4 dxz Ryd( 3d) 0.00017 2.40664 28 N 4 dyz Ryd( 3d) 0.00052 2.15050 29 N 4 dx2y2 Ryd( 3d) 0.00003 2.29097 30 N 4 dz2 Ryd( 3d) 0.00009 2.34299 31 B 5 S Cor( 1S) 0.99944 -6.60803 32 B 5 S Val( 2S) 0.38292 0.02225 33 B 5 S Ryd( 3S) 0.00027 0.65270 34 B 5 S Ryd( 4S) 0.00000 3.53207 35 B 5 px Val( 2p) 0.03613 0.09196 36 B 5 px Ryd( 3p) 0.00075 0.52115 37 B 5 py Val( 2p) 0.18389 0.13183 38 B 5 py Ryd( 3p) 0.00235 0.49618 39 B 5 pz Val( 2p) 0.43440 0.18206 40 B 5 pz Ryd( 3p) 0.00154 0.48699 41 B 5 dxy Ryd( 3d) 0.00009 1.63068 42 B 5 dxz Ryd( 3d) 0.00051 1.80335 43 B 5 dyz Ryd( 3d) 0.00007 1.83112 44 B 5 dx2y2 Ryd( 3d) 0.00046 1.77798 45 B 5 dz2 Ryd( 3d) 0.00064 1.96206 46 H 6 S Val( 1S) 0.56169 0.02732 47 H 6 S Ryd( 2S) 0.00010 0.78385 48 H 6 px Ryd( 2p) 0.00003 2.37047 49 H 6 py Ryd( 2p) 0.00005 2.38408 50 H 6 pz Ryd( 2p) 0.00014 2.80510 51 H 7 S Val( 1S) 0.56169 0.02732 52 H 7 S Ryd( 2S) 0.00010 0.78385 53 H 7 px Ryd( 2p) 0.00003 2.37047 54 H 7 py Ryd( 2p) 0.00005 2.38408 55 H 7 pz Ryd( 2p) 0.00014 2.80510 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.23176 0.00000 0.26742 0.00082 0.26824 H 2 0.22126 0.00000 0.27755 0.00119 0.27874 H 3 0.22126 0.00000 0.27755 0.00119 0.27874 N 4 -0.50678 0.99986 3.00360 0.00331 4.00678 B 5 0.45655 0.99944 1.03734 0.00667 2.04345 H 6 -0.06202 0.00000 0.56169 0.00033 0.56202 H 7 -0.06202 0.00000 0.56169 0.00033 0.56202 ======================================================================= * Total * 0.50000 1.99931 5.98685 0.01385 8.00000 Natural Population -------------------------------------------------------- Core 1.99931 ( 99.9653% of 2) Valence 5.98685 ( 99.7808% of 6) Natural Minimal Basis 7.98615 ( 99.8269% of 8) Natural Rydberg Basis 0.01385 ( 0.1731% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.27) H 2 1S( 0.28) H 3 1S( 0.28) N 4 [core]2S( 0.73)2p( 2.28) B 5 [core]2S( 0.38)2p( 0.65) H 6 1S( 0.56) H 7 1S( 0.56) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 7.97766 0.02234 2 6 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99930 ( 99.965% of 2) Valence Lewis 5.97835 ( 99.639% of 6) ================== ============================ Total Lewis 7.97766 ( 99.721% of 8) ----------------------------------------------------- Valence non-Lewis 0.01854 ( 0.232% of 8) Rydberg non-Lewis 0.00380 ( 0.048% of 8) ================== ============================ Total non-Lewis 0.02234 ( 0.279% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99535) BD ( 1) H 1 - N 4 ( 26.85%) 0.5182* H 1 s( 99.89%)p 0.00( 0.11%) 0.9992 -0.0233 -0.0309 0.0100 0.0000 ( 73.15%) 0.8553* N 4 s( 22.46%)p 3.45( 77.49%)d 0.00( 0.05%) 0.0000 0.4739 -0.0076 0.0004 0.7998 0.0123 -0.3676 -0.0029 0.0000 0.0000 -0.0189 0.0000 0.0000 0.0053 -0.0080 2. (0.99782) BD ( 1) H 2 - N 4 ( 27.57%) 0.5250* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0006 0.0160 0.0043 -0.0268 ( 72.43%) 0.8511* N 4 s( 20.99%)p 3.76( 78.95%)d 0.00( 0.05%) 0.0000 0.4581 -0.0075 0.0002 -0.4238 -0.0071 -0.3321 -0.0038 0.7067 0.0109 0.0094 -0.0108 -0.0164 -0.0003 0.0056 3. (0.99782) BD ( 1) H 3 - N 4 ( 27.57%) 0.5250* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0006 0.0160 0.0043 0.0268 ( 72.43%) 0.8511* N 4 s( 20.99%)p 3.76( 78.95%)d 0.00( 0.05%) 0.0000 0.4581 -0.0075 0.0002 -0.4238 -0.0071 -0.3321 -0.0038 -0.7067 -0.0109 0.0094 0.0108 0.0164 -0.0003 0.0056 4. (0.99676) BD ( 1) N 4 - B 5 ( 83.29%) 0.9126* N 4 s( 35.51%)p 1.82( 64.49%)d 0.00( 0.00%) 0.0001 0.5957 0.0146 -0.0007 0.0156 -0.0007 0.8020 -0.0386 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0002 0.0003 ( 16.71%) 0.4088* B 5 s( 21.68%)p 3.60( 77.97%)d 0.02( 0.35%) 0.0000 0.4645 -0.0318 0.0013 -0.0819 0.0041 -0.8742 -0.0937 0.0000 0.0000 -0.0070 0.0000 0.0000 -0.0525 -0.0260 5. (0.99530) BD ( 1) B 5 - H 6 ( 43.57%) 0.6601* B 5 s( 37.05%)p 1.70( 62.82%)d 0.00( 0.14%) -0.0001 0.6086 -0.0082 -0.0002 0.1902 0.0236 0.3015 0.0344 -0.7059 -0.0323 0.0085 -0.0240 -0.0061 0.0002 0.0262 ( 56.43%) 0.7512* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0037 -0.0075 -0.0090 0.0155 6. (0.99530) BD ( 1) B 5 - H 7 ( 43.57%) 0.6601* B 5 s( 37.05%)p 1.70( 62.82%)d 0.00( 0.14%) -0.0001 0.6086 -0.0082 -0.0002 0.1902 0.0236 0.3015 0.0344 0.7059 0.0323 0.0085 0.0240 0.0061 0.0002 0.0262 ( 56.43%) 0.7512* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0037 -0.0075 -0.0090 -0.0155 7. (0.99986) CR ( 1) N 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (0.99944) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 9. (0.00568) LP*( 1) B 5 s( 4.22%)p22.61( 95.36%)d 0.10( 0.43%) 0.0000 0.2030 0.0311 0.0017 -0.9342 -0.2030 0.1967 -0.0321 0.0000 0.0000 0.0604 0.0000 0.0000 -0.0158 0.0191 10. (0.00017) RY*( 1) H 1 s( 68.49%)p 0.46( 31.51%) 0.0237 0.8272 -0.0388 -0.5600 0.0000 11. (0.00011) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 12. (0.00009) RY*( 3) H 1 s( 30.50%)p 2.28( 69.50%) 13. (0.00000) RY*( 4) H 1 s( 1.11%)p88.82( 98.89%) 14. (0.00070) RY*( 1) H 2 s( 93.05%)p 0.07( 6.95%) 0.0008 0.9646 0.0260 -0.2617 -0.0173 15. (0.00011) RY*( 2) H 2 s( 0.02%)p99.99( 99.98%) 0.0007 0.0137 -0.8702 -0.0035 -0.4924 16. (0.00011) RY*( 3) H 2 s( 6.91%)p13.47( 93.09%) 0.0007 0.2629 -0.0737 0.9531 0.1308 17. (0.00000) RY*( 4) H 2 s( 0.12%)p99.99( 99.88%) 18. (0.00070) RY*( 1) H 3 s( 93.05%)p 0.07( 6.95%) 0.0008 0.9646 0.0260 -0.2617 0.0173 19. (0.00011) RY*( 2) H 3 s( 0.02%)p99.99( 99.98%) 0.0007 0.0137 -0.8702 -0.0035 0.4924 20. (0.00011) RY*( 3) H 3 s( 6.91%)p13.47( 93.09%) 0.0007 0.2629 -0.0737 0.9531 -0.1308 21. (0.00000) RY*( 4) H 3 s( 0.12%)p99.99( 99.88%) 22. (0.00019) RY*( 1) N 4 s( 0.00%)p 1.00( 20.77%)d 3.81( 79.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0159 0.4555 0.0000 0.1752 0.8727 0.0000 0.0000 23. (0.00011) RY*( 2) N 4 s( 54.41%)p 0.56( 30.25%)d 0.28( 15.34%) 0.0000 -0.0098 0.7370 0.0301 0.0006 -0.4324 -0.0234 -0.3391 0.0000 0.0000 -0.2104 0.0000 0.0000 0.3283 0.0359 24. (0.00002) RY*( 3) N 4 s( 7.68%)p11.86( 91.13%)d 0.15( 1.19%) 25. (0.00000) RY*( 4) N 4 s( 99.61%)p 0.00( 0.38%)d 0.00( 0.01%) 26. (0.00000) RY*( 5) N 4 s( 0.00%)p 1.00( 66.39%)d 0.51( 33.61%) 27. (0.00000) RY*( 6) N 4 s( 4.20%)p 0.38( 1.59%)d22.43( 94.21%) 28. (0.00000) RY*( 7) N 4 s( 0.00%)p 1.00( 12.91%)d 6.74( 87.09%) 29. (0.00000) RY*( 8) N 4 s( 26.40%)p 2.79( 73.60%)d 0.00( 0.00%) 30. (0.00000) RY*( 9) N 4 s( 7.68%)p 0.39( 2.99%)d11.63( 89.33%) 31. (0.00000) RY*(10) N 4 s( 0.05%)p 1.65( 0.09%)d99.99( 99.86%) 32. (0.00063) RY*( 1) B 5 s( 0.00%)p 1.00( 92.66%)d 0.08( 7.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0382 0.9618 0.0000 -0.1072 -0.2488 0.0000 0.0000 33. (0.00040) RY*( 2) B 5 s( 4.52%)p19.69( 88.99%)d 1.44( 6.49%) 0.0000 0.0128 0.1843 -0.1051 -0.0166 -0.1305 -0.1154 0.9270 0.0000 0.0000 0.0710 0.0000 0.0000 0.2295 0.0847 34. (0.00001) RY*( 3) B 5 s( 0.70%)p99.99( 99.21%)d 0.13( 0.09%) 35. (0.00000) RY*( 4) B 5 s( 98.34%)p 0.02( 1.58%)d 0.00( 0.08%) 36. (0.00000) RY*( 5) B 5 s( 96.04%)p 0.04( 3.96%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) B 5 s( 0.07%)p11.57( 0.79%)d99.99( 99.14%) 38. (0.00000) RY*( 7) B 5 s( 0.00%)p 1.00( 1.34%)d73.64( 98.66%) 39. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 6.12%)d15.33( 93.88%) 40. (0.00000) RY*( 9) B 5 s( 0.26%)p21.38( 5.53%)d99.99( 94.21%) 41. (0.00000) RY*(10) B 5 s( 0.09%)p 9.35( 0.85%)d99.99( 99.06%) 42. (0.00010) RY*( 1) H 6 s( 96.00%)p 0.04( 4.00%) 43. (0.00000) RY*( 2) H 6 s( 0.07%)p99.99( 99.93%) 44. (0.00000) RY*( 3) H 6 s( 2.51%)p38.81( 97.49%) 45. (0.00000) RY*( 4) H 6 s( 1.45%)p67.79( 98.55%) 46. (0.00010) RY*( 1) H 7 s( 96.00%)p 0.04( 4.00%) 47. (0.00000) RY*( 2) H 7 s( 0.07%)p99.99( 99.93%) 48. (0.00000) RY*( 3) H 7 s( 2.51%)p38.81( 97.49%) 49. (0.00000) RY*( 4) H 7 s( 1.45%)p67.79( 98.55%) 50. (0.00082) BD*( 1) H 1 - N 4 ( 73.15%) 0.8553* H 1 s( 99.89%)p 0.00( 0.11%) 0.9992 -0.0233 -0.0309 0.0100 0.0000 ( 26.85%) -0.5182* N 4 s( 22.46%)p 3.45( 77.49%)d 0.00( 0.05%) 0.0000 0.4739 -0.0076 0.0004 0.7998 0.0123 -0.3676 -0.0029 0.0000 0.0000 -0.0189 0.0000 0.0000 0.0053 -0.0080 51. (0.00379) BD*( 1) H 2 - N 4 ( 72.43%) 0.8511* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0006 0.0160 0.0043 -0.0268 ( 27.57%) -0.5250* N 4 s( 20.99%)p 3.76( 78.95%)d 0.00( 0.05%) 0.0000 0.4581 -0.0075 0.0002 -0.4238 -0.0071 -0.3321 -0.0038 0.7067 0.0109 0.0094 -0.0108 -0.0164 -0.0003 0.0056 52. (0.00379) BD*( 1) H 3 - N 4 ( 72.43%) 0.8511* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0006 0.0160 0.0043 0.0268 ( 27.57%) -0.5250* N 4 s( 20.99%)p 3.76( 78.95%)d 0.00( 0.05%) 0.0000 0.4581 -0.0075 0.0002 -0.4238 -0.0071 -0.3321 -0.0038 -0.7067 -0.0109 0.0094 0.0108 0.0164 -0.0003 0.0056 53. (0.00317) BD*( 1) N 4 - B 5 ( 16.71%) 0.4088* N 4 s( 35.51%)p 1.82( 64.49%)d 0.00( 0.00%) -0.0001 -0.5957 -0.0146 0.0007 -0.0156 0.0007 -0.8020 0.0386 0.0000 0.0000 0.0020 0.0000 0.0000 -0.0002 -0.0003 ( 83.29%) -0.9126* B 5 s( 21.68%)p 3.60( 77.97%)d 0.02( 0.35%) 0.0000 -0.4645 0.0318 -0.0013 0.0819 -0.0041 0.8742 0.0937 0.0000 0.0000 0.0070 0.0000 0.0000 0.0525 0.0260 54. (0.00064) BD*( 1) B 5 - H 6 ( 56.43%) 0.7512* B 5 s( 37.05%)p 1.70( 62.82%)d 0.00( 0.14%) -0.0001 0.6086 -0.0082 -0.0002 0.1902 0.0236 0.3015 0.0344 -0.7059 -0.0323 0.0085 -0.0240 -0.0061 0.0002 0.0262 ( 43.57%) -0.6601* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0037 -0.0075 -0.0090 0.0155 55. (0.00064) BD*( 1) B 5 - H 7 ( 56.43%) 0.7512* B 5 s( 37.05%)p 1.70( 62.82%)d 0.00( 0.14%) -0.0001 0.6086 -0.0082 -0.0002 0.1902 0.0236 0.3015 0.0344 0.7059 0.0323 0.0085 0.0240 0.0061 0.0002 0.0262 ( 43.57%) -0.6601* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0037 -0.0075 -0.0090 -0.0155 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 ======================================================================================== 2. BD ( 1) H 2 - N 4 143.7 35.5 -- -- -- 37.3 217.9 1.7 3. BD ( 1) H 3 - N 4 36.3 35.5 -- -- -- 142.7 217.9 1.7 4. BD ( 1) N 4 - B 5 90.0 90.0 90.0 88.9 1.1 90.0 265.4 4.6 5. BD ( 1) B 5 - H 6 151.5 43.9 151.7 57.5 6.4 -- -- -- 6. BD ( 1) B 5 - H 7 28.5 43.9 28.3 57.5 6.4 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 4 / 9. LP*( 1) B 5 1.68 0.81 0.047 1. BD ( 1) H 1 - N 4 / 53. BD*( 1) N 4 - B 5 0.33 0.98 0.023 2. BD ( 1) H 2 - N 4 / 53. BD*( 1) N 4 - B 5 0.39 0.98 0.025 3. BD ( 1) H 3 - N 4 / 53. BD*( 1) N 4 - B 5 0.39 0.98 0.025 4. BD ( 1) N 4 - B 5 / 10. RY*( 1) H 1 0.29 1.77 0.029 4. BD ( 1) N 4 - B 5 / 14. RY*( 1) H 2 0.37 1.30 0.028 4. BD ( 1) N 4 - B 5 / 18. RY*( 1) H 3 0.37 1.30 0.028 4. BD ( 1) N 4 - B 5 / 50. BD*( 1) H 1 - N 4 0.54 1.02 0.030 4. BD ( 1) N 4 - B 5 / 51. BD*( 1) H 2 - N 4 0.89 1.03 0.038 4. BD ( 1) N 4 - B 5 / 52. BD*( 1) H 3 - N 4 0.89 1.03 0.038 5. BD ( 1) B 5 - H 6 / 51. BD*( 1) H 2 - N 4 0.93 0.76 0.034 5. BD ( 1) B 5 - H 6 / 53. BD*( 1) N 4 - B 5 0.51 0.65 0.023 6. BD ( 1) B 5 - H 7 / 52. BD*( 1) H 3 - N 4 0.93 0.76 0.034 6. BD ( 1) B 5 - H 7 / 53. BD*( 1) N 4 - B 5 0.51 0.65 0.023 7. CR ( 1) N 4 / 33. RY*( 2) B 5 0.53 14.88 0.112 7. CR ( 1) N 4 / 53. BD*( 1) N 4 - B 5 0.26 14.57 0.078 8. CR ( 1) B 5 / 9. LP*( 1) B 5 1.31 6.74 0.119 8. CR ( 1) B 5 / 53. BD*( 1) N 4 - B 5 0.49 6.91 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H5BN) 1. BD ( 1) H 1 - N 4 0.99535 -0.67750 9(v),53(g) 2. BD ( 1) H 2 - N 4 0.99782 -0.67652 53(g) 3. BD ( 1) H 3 - N 4 0.99782 -0.67652 53(g) 4. BD ( 1) N 4 - B 5 0.99676 -0.61483 51(g),52(g),50(g),14(v) 18(v),10(v) 5. BD ( 1) B 5 - H 6 0.99530 -0.34620 51(v),53(g) 6. BD ( 1) B 5 - H 7 0.99530 -0.34620 52(v),53(g) 7. CR ( 1) N 4 0.99986 -14.26752 33(v),53(g) 8. CR ( 1) B 5 0.99944 -6.60815 9(g),53(g) 9. LP*( 1) B 5 0.00568 0.12917 10. RY*( 1) H 1 0.00017 1.15355 11. RY*( 2) H 1 0.00011 2.29862 12. RY*( 3) H 1 0.00009 1.74503 13. RY*( 4) H 1 0.00000 2.89725 14. RY*( 1) H 2 0.00070 0.68542 15. RY*( 2) H 2 0.00011 2.29417 16. RY*( 3) H 2 0.00011 2.18695 17. RY*( 4) H 2 0.00000 2.95808 18. RY*( 1) H 3 0.00070 0.68542 19. RY*( 2) H 3 0.00011 2.29417 20. RY*( 3) H 3 0.00011 2.18695 21. RY*( 4) H 3 0.00000 2.95808 22. RY*( 1) N 4 0.00019 1.96036 23. RY*( 2) N 4 0.00011 1.32929 24. RY*( 3) N 4 0.00002 0.83415 25. RY*( 4) N 4 0.00000 3.83837 26. RY*( 5) N 4 0.00000 1.22979 27. RY*( 6) N 4 0.00000 2.13013 28. RY*( 7) N 4 0.00000 2.13969 29. RY*( 8) N 4 0.00000 0.91126 30. RY*( 9) N 4 0.00000 2.16061 31. RY*( 10) N 4 0.00000 2.34663 32. RY*( 1) B 5 0.00063 0.57216 33. RY*( 2) B 5 0.00040 0.61273 34. RY*( 3) B 5 0.00001 0.47264 35. RY*( 4) B 5 0.00000 3.48853 36. RY*( 5) B 5 0.00000 0.64586 37. RY*( 6) B 5 0.00000 1.62180 38. RY*( 7) B 5 0.00000 1.78104 39. RY*( 8) B 5 0.00000 1.75200 40. RY*( 9) B 5 0.00000 1.69366 41. RY*( 10) B 5 0.00000 1.93494 42. RY*( 1) H 6 0.00010 0.83987 43. RY*( 2) H 6 0.00000 2.36976 44. RY*( 3) H 6 0.00000 2.33555 45. RY*( 4) H 6 0.00000 2.79761 46. RY*( 1) H 7 0.00010 0.83987 47. RY*( 2) H 7 0.00000 2.36976 48. RY*( 3) H 7 0.00000 2.33555 49. RY*( 4) H 7 0.00000 2.79761 50. BD*( 1) H 1 - N 4 0.00082 0.40966 51. BD*( 1) H 2 - N 4 0.00379 0.41376 52. BD*( 1) H 3 - N 4 0.00379 0.41376 53. BD*( 1) N 4 - B 5 0.00317 0.30489 54. BD*( 1) B 5 - H 6 0.00064 0.51380 55. BD*( 1) B 5 - H 7 0.00064 0.51380 ------------------------------- Total Lewis 7.97766 ( 99.7207%) Valence non-Lewis 0.01854 ( 0.2318%) Rydberg non-Lewis 0.00380 ( 0.0475%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.50000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -31.8322 -5.2400 -0.0008 0.0003 0.0009 15.0495 Low frequencies --- 236.7532 593.1718 650.7294 Diagonal vibrational polarizability: 1.9971150 3.1228870 2.7864896 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 A" A' A" Frequencies -- 236.6929 593.1715 650.7288 Red. masses -- 1.0171 1.2669 1.0361 Frc consts -- 0.0336 0.2626 0.2585 IR Inten -- 1.1436 12.3498 3.0050 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.39 0.15 0.43 0.00 0.00 0.00 0.23 2 1 -0.34 -0.03 -0.22 0.13 -0.26 0.01 0.02 0.49 0.17 3 1 0.34 0.03 -0.22 0.13 -0.26 -0.01 -0.02 -0.49 0.17 4 7 0.00 0.00 0.00 -0.04 -0.06 0.00 0.00 0.00 -0.04 5 5 0.00 0.00 0.03 -0.08 0.12 0.00 0.00 0.00 -0.02 6 1 -0.48 0.02 -0.15 0.50 -0.21 0.08 -0.06 0.43 0.13 7 1 0.48 -0.02 -0.15 0.50 -0.21 -0.08 0.06 -0.43 0.13 4 5 6 A' A' A" Frequencies -- 684.3120 876.1264 1058.1024 Red. masses -- 3.2679 1.3687 1.3249 Frc consts -- 0.9016 0.6190 0.8740 IR Inten -- 9.7293 31.4974 37.6509 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.65 0.00 -0.15 -0.54 0.00 0.00 0.00 -0.15 2 1 0.14 0.05 0.02 -0.16 0.34 -0.03 -0.03 -0.41 -0.08 3 1 0.14 0.05 -0.02 -0.16 0.34 0.03 0.03 0.41 -0.08 4 7 -0.04 0.28 0.00 0.10 0.03 0.00 0.00 0.00 0.11 5 5 -0.01 -0.35 0.00 -0.15 -0.03 0.00 0.00 0.00 -0.13 6 1 0.16 -0.36 0.05 0.39 -0.09 0.16 -0.02 0.54 0.08 7 1 0.16 -0.36 -0.05 0.39 -0.09 -0.16 0.02 -0.54 0.08 7 8 9 A' A' A" Frequencies -- 1167.1143 1333.5882 1656.7609 Red. masses -- 1.0883 1.1658 1.0551 Frc consts -- 0.8734 1.2216 1.7063 IR Inten -- 43.3483 49.6022 33.3204 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.08 0.00 0.23 0.53 0.00 0.00 0.00 0.74 2 1 -0.02 0.08 0.00 -0.11 0.54 0.17 0.38 -0.27 0.08 3 1 -0.02 0.08 0.00 -0.11 0.54 -0.17 -0.38 0.27 0.08 4 7 0.03 0.01 0.00 0.00 -0.11 0.00 0.00 0.00 -0.06 5 5 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 6 1 -0.18 -0.59 -0.32 -0.02 0.02 0.00 0.01 0.01 0.00 7 1 -0.18 -0.59 0.32 -0.02 0.02 0.00 -0.01 -0.01 0.00 10 11 12 A' A' A" Frequencies -- 1664.6497 2547.1060 2643.9941 Red. masses -- 1.0580 1.0412 1.1333 Frc consts -- 1.7274 3.9799 4.6679 IR Inten -- 28.9962 67.3838 192.2243 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.52 0.14 0.40 0.00 0.01 0.00 0.00 0.00 0.01 3 1 0.52 0.14 -0.40 0.00 0.01 0.00 0.00 0.00 0.01 4 7 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 -0.01 0.00 0.00 0.04 0.04 0.00 0.00 0.00 0.11 6 1 0.01 0.00 0.00 -0.22 -0.24 0.63 0.24 0.24 -0.61 7 1 0.01 0.00 0.00 -0.22 -0.24 -0.63 -0.24 -0.24 -0.61 13 14 15 A' A' A" Frequencies -- 3300.5097 3506.4447 3576.6048 Red. masses -- 1.0547 1.0619 1.0917 Frc consts -- 6.7695 7.6922 8.2278 IR Inten -- 104.8303 38.8304 35.4152 Atom AN X Y Z X Y Z X Y Z 1 1 0.91 -0.36 0.00 -0.16 0.08 0.00 0.00 0.00 -0.02 2 1 -0.09 -0.03 0.12 -0.33 -0.22 0.57 -0.35 -0.23 0.57 3 1 -0.09 -0.03 -0.12 -0.33 -0.22 -0.57 0.35 0.23 0.57 4 7 -0.05 0.03 0.00 0.06 0.03 0.00 0.00 0.00 -0.08 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 ------------------- - 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 7 and mass 14.00307 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 30.05150 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 18.67032 89.94400 96.97086 X 0.04937 0.00000 0.99878 Y 0.99878 0.00000 -0.04937 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.63912 0.96297 0.89319 Rotational constants (GHZ): 96.66363 20.06517 18.61117 Zero-point vibrational energy 152499.4 (Joules/Mol) 36.44823 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 340.55 853.44 936.25 984.57 1260.55 (Kelvin) 1522.37 1679.22 1918.73 2383.71 2395.06 3664.71 3804.11 4748.69 5044.99 5145.93 Zero-point correction= 0.058084 (Hartree/Particle) Thermal correction to Energy= 0.061961 Thermal correction to Enthalpy= 0.062906 Thermal correction to Gibbs Free Energy= 0.034144 Sum of electronic and zero-point Energies= -82.491357 Sum of electronic and thermal Energies= -82.487480 Sum of electronic and thermal Enthalpies= -82.486536 Sum of electronic and thermal Free Energies= -82.515297 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.881 11.876 60.534 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 19.727 Vibrational 37.104 5.915 3.295 Vibration 1 0.656 1.785 1.828 Vibration 2 0.951 1.046 0.462 Q Log10(Q) Ln(Q) Total Bot 0.197171D-15 -15.705156 -36.162458 Total V=0 0.102695D+12 11.011549 25.355028 Vib (Bot) 0.333296D-26 -26.477170 -60.965936 Vib (Bot) 1 0.829660D+00 -0.081100 -0.186739 Vib (Bot) 2 0.253497D+00 -0.596026 -1.372401 Vib (V=0) 0.173594D+01 0.239535 0.551550 Vib (V=0) 1 0.146868D+01 0.166926 0.384362 Vib (V=0) 2 0.106059D+01 0.025547 0.058825 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.647522D+07 6.811255 15.683493 Rotational 0.456803D+04 3.659729 8.426838 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000319873 -0.000138471 0.000000000 2 1 0.000020303 0.000063009 -0.000049873 3 1 0.000020303 0.000063009 0.000049873 4 7 0.000246813 0.000223081 0.000000000 5 5 0.000021201 -0.000232452 0.000000000 6 1 0.000005627 0.000010912 -0.000055343 7 1 0.000005627 0.000010912 0.000055343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319873 RMS 0.000120875 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 --- 0.00220 0.01786 0.01887 0.04769 0.07506 Eigenvalues --- 0.07805 0.11150 0.13636 0.13840 0.20264 Eigenvalues --- 0.36012 0.55199 0.57280 0.86404 0.94796 Angle between quadratic step and forces= 61.83 degrees. ClnCor: largest displacement from symmetrization is 4.00D-10 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.23D-15 for atom 6. TrRot= -0.000217 -0.000179 0.000000 -0.000018 0.000000 -0.000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.84142 -0.00032 0.00000 -0.00069 -0.00097 -1.84240 Y1 -1.90434 -0.00014 0.00000 -0.00267 -0.00278 -1.90712 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.85181 0.00002 0.00000 0.00037 0.00008 0.85189 Y2 -1.97249 0.00006 0.00000 0.00213 0.00191 -1.97057 Z2 -1.55125 -0.00005 0.00000 -0.00025 -0.00025 -1.55149 X3 0.85181 0.00002 0.00000 0.00037 0.00008 0.85189 Y3 -1.97249 0.00006 0.00000 0.00213 0.00191 -1.97057 Z3 1.55125 0.00005 0.00000 0.00025 0.00025 1.55149 X4 -0.01719 0.00025 0.00000 -0.00067 -0.00094 -0.01813 Y4 -1.23490 0.00022 0.00000 0.00049 0.00031 -1.23459 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.24060 0.00002 0.00000 -0.00033 -0.00048 0.24012 Y5 1.83824 -0.00023 0.00000 -0.00164 -0.00183 1.83641 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -0.47257 0.00001 0.00000 0.00123 0.00111 -0.47146 Y6 2.65121 0.00001 0.00000 0.00040 0.00023 2.65145 Z6 1.99200 -0.00006 0.00000 -0.00049 -0.00049 1.99151 X7 -0.47257 0.00001 0.00000 0.00123 0.00111 -0.47146 Y7 2.65121 0.00001 0.00000 0.00040 0.00023 2.65145 Z7 -1.99200 0.00006 0.00000 0.00049 0.00049 -1.99151 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.002779 0.001800 NO RMS Displacement 0.001063 0.001200 YES Predicted change in Energy=-6.450261D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|UB3LYP|6-31G(d,p)|B1H5N1(2)|SC3916 |09-May-2018|0||# freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity integral=grid=ultrafine||nh3bh3 6-31g freq||0,2|H,-0.97444008,-1.0 0773503,0.|H,0.45076057,-1.04379456,-0.82088374|H,0.45076057,-1.043794 56,0.82088374|N,-0.00909712,-0.65347894,0.|B,0.12732173,0.97275207,0.| H,-0.25007386,1.4029606,1.05411956|H,-0.25007386,1.4029606,-1.05411956 ||Version=EM64W-G09RevD.01|State=2-A'|HF=-82.5494411|S2=0.752303|S2-1= 0.|S2A=0.750003|RMSD=3.362e-009|RMSF=1.209e-004|ZeroPoint=0.0580839|Th ermal=0.0619614|Dipole=-0.2041676,-2.2056807,0.|DipoleDeriv=0.0479457, -0.3372568,0.,-0.1705401,-0.112655,0.,0.,0.,0.2178815,0.1965077,-0.008 5995,0.0093997,0.0092952,0.1960126,-0.0448862,0.0081019,-0.0062008,0.1 924289,0.1965077,-0.0085995,-0.0093997,0.0092953,0.1960125,0.0448862,- 0.0081019,0.0062008,0.1924289,0.0319382,0.1414894,0.,0.2036162,-0.3790 438,0.,0.,0.,-0.2376063,-0.3276972,0.0661503,0.,-0.0538757,0.4308859,0 .,0.,0.,0.2586674,-0.0726011,0.0734081,0.1307889,0.0011045,-0.1656061, 0.0018791,0.0519097,-0.0956569,-0.3119002,-0.0726011,0.0734081,-0.1307 889,0.0011045,-0.1656061,-0.0018791,-0.0519097,0.0956569,-0.3119002|Po lar=18.9299876,0.7466195,27.4144994,0.,0.,23.6573571|PG=CS [SG(B1H1N1) ,X(H4)]|NImag=0||0.36235702,0.09721131,0.06913840,0.,0.,0.05671292,-0. 01662026,0.01485699,0.03191893,0.13908375,-0.00593176,0.00373208,0.011 69295,-0.06681020,0.09569516,-0.00141802,0.00121795,0.00242234,-0.1436 8684,0.11816389,0.31444531,-0.01662026,0.01485699,-0.03191893,0.009650 58,-0.00872534,0.01668666,0.13908375,-0.00593176,0.00373208,-0.0116929 5,-0.00872534,0.00420998,-0.01474582,-0.06681020,0.09569516,0.00141802 ,-0.00121795,0.00242234,-0.01668666,0.01474582,-0.02287596,0.14368684, -0.11816389,0.31444531,-0.33643278,-0.11273464,0.,-0.13384278,0.074536 71,0.13073221,-0.13384278,0.07453670,-0.13073221,0.63587435,-0.0709565 7,-0.06491534,0.,0.06250941,-0.09261403,-0.10351998,0.06250941,-0.0926 1403,0.10351998,-0.05570212,0.35109894,0.,0.,-0.06342501,0.13091129,-0 .12700320,-0.29664499,-0.13091129,0.12700320,-0.29664499,0.,0.,0.71287 892,0.00524186,-0.01948522,0.,0.00097944,0.00772129,-0.00180359,0.0009 7944,0.00772129,0.00180359,-0.03511059,0.00927782,0.,0.10130925,-0.018 14211,-0.01636209,0.,-0.00098251,-0.00661180,-0.00149253,-0.00098251,- 0.00661180,0.00149253,0.00232899,-0.06944756,0.,-0.04267134,0.20201616 ,0.,0.,0.00276800,-0.00198182,-0.02023229,0.00134627,0.00198182,0.0202 3229,0.00134627,0.,0.,-0.05890829,0.,0.,0.41798180,0.00103721,0.002647 29,0.00014739,0.00111709,-0.00098277,-0.00026642,-0.00036782,0.0001920 7,0.00024400,0.00167729,-0.00381897,-0.00249030,-0.03669970,0.03022474 ,0.06650137,0.02876717,0.00187545,0.00233743,-0.00009780,-0.00070394,- 0.00618178,-0.00011795,-0.00014441,0.00177039,-0.00049444,0.00851718,- 0.01575399,-0.02111417,0.01871808,-0.05149145,-0.04993677,-0.02587313, 0.06318360,-0.00081837,-0.00051770,-0.00045030,-0.00034607,0.00143511, 0.00155024,0.00012882,-0.00119772,-0.00024321,0.00105054,0.00030481,0. 00137218,0.05184158,-0.05981056,-0.18226702,-0.05799627,0.06577360,0.1 8954545,0.00103721,0.00264729,-0.00014739,-0.00036782,0.00019207,-0.00 024400,0.00111709,-0.00098277,0.00026642,0.00167729,-0.00381897,0.0024 9030,-0.03669970,0.03022474,-0.06650137,0.00446876,-0.00238922,0.00613 976,0.02876717,0.00187545,0.00233743,0.00009780,-0.00014441,0.00177039 ,0.00049444,-0.00070394,-0.00618178,0.00011795,0.00851718,-0.01575398, 0.02111417,0.01871808,-0.05149145,0.04993677,-0.00238922,0.00613579,-0 .00598753,-0.02587313,0.06318360,0.00081837,0.00051769,-0.00045030,-0. 00012882,0.00119772,-0.00024321,0.00034607,-0.00143511,0.00155024,-0.0 0105054,-0.00030481,0.00137218,-0.05184158,0.05981056,-0.18226702,-0.0 0613976,0.00598753,-0.00950734,0.05799627,-0.06577360,0.18954545||0.00 031987,0.00013847,0.,-0.00002030,-0.00006301,0.00004987,-0.00002030,-0 .00006301,-0.00004987,-0.00024681,-0.00022308,0.,-0.00002120,0.0002324 5,0.,-0.00000563,-0.00001091,0.00005534,-0.00000563,-0.00001091,-0.000 05534|||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 09 13:50:22 2018.