Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3744. 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-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zcj17\3rdyearlab\NH3BH3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 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=-5,140=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; ----------- BH3NH3 freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95073 1.09687 H -0.82336 -0.47536 1.09687 H 0.82336 -0.47536 1.09687 H 0. -1.17098 -1.24186 H -1.0141 0.58549 -1.24186 H 1.0141 0.58549 -1.24186 N 0. 0. 0.73127 B 0. 0. -0.93678 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 0.000000 0.950729 1.096869 2 1 0 -0.823356 -0.475365 1.096869 3 1 0 0.823356 -0.475365 1.096869 4 1 0 0.000000 -1.170977 -1.241862 5 1 0 -1.014096 0.585488 -1.241862 6 1 0 1.014096 0.585488 -1.241862 7 7 0 0.000000 0.000000 0.731270 8 5 0 0.000000 0.000000 -0.936782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646711 0.000000 3 H 1.646711 1.646711 0.000000 4 H 3.157736 2.575161 2.575161 0.000000 5 H 2.575161 2.575161 3.157736 2.028191 0.000000 6 H 2.575161 3.157736 2.575161 2.028191 2.028191 7 N 1.018601 1.018601 1.018601 2.294436 2.294436 8 B 2.244910 2.244910 2.244910 1.210066 1.210066 6 7 8 6 H 0.000000 7 N 2.294436 0.000000 8 B 1.210066 1.668052 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 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 0.000000 0.950729 1.096869 2 1 0 -0.823356 -0.475365 1.096869 3 1 0 0.823356 -0.475365 1.096869 4 1 0 0.000000 -1.170977 -1.241862 5 1 0 -1.014096 0.585488 -1.241862 6 1 0 1.014096 0.585488 -1.241862 7 7 0 0.000000 0.000000 0.731270 8 5 0 0.000000 0.000000 -0.936782 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4709285 17.4987179 17.4987179 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4346427257 Hartrees. NAtoms= 8 NActive= 8 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= 60 RedAO= T EigKep= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246900840 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=2562281. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 7.00D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.67D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.48D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.73 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41344 -6.67466 -0.94740 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34684 -0.26698 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18569 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65295 0.65295 0.66862 0.78874 0.80132 Alpha virt. eigenvalues -- 0.80132 0.88736 0.95653 0.95653 0.99942 Alpha virt. eigenvalues -- 1.18499 1.18499 1.44145 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66064 1.76072 1.76072 2.00518 2.08659 Alpha virt. eigenvalues -- 2.18096 2.18096 2.27022 2.27022 2.29432 Alpha virt. eigenvalues -- 2.44304 2.44304 2.44808 2.69150 2.69150 Alpha virt. eigenvalues -- 2.72457 2.90638 2.90638 3.04013 3.16335 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40166 3.40166 3.63708 Alpha virt. eigenvalues -- 4.11332 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41344 -6.67466 -0.94740 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13831 0.00000 0.27403 2 2S -0.00040 0.00134 0.01201 0.00000 0.15459 3 3PX 0.00000 0.00000 0.00000 0.01217 0.00000 4 3PY 0.00008 -0.00013 -0.01846 0.00000 -0.00935 5 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 6 2 H 1S 0.00022 0.00012 0.13831 -0.23731 -0.13701 7 2S -0.00040 0.00134 0.01201 -0.13388 -0.07730 8 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 9 3PY -0.00004 0.00007 0.00923 -0.00932 0.00679 10 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 11 3 H 1S 0.00022 0.00012 0.13831 0.23731 -0.13701 12 2S -0.00040 0.00134 0.01201 0.13388 -0.07730 13 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 14 3PY -0.00004 0.00007 0.00923 0.00932 0.00679 15 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 16 4 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02018 17 2S 0.00008 0.00506 0.00792 0.00000 -0.01935 18 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 19 3PY 0.00001 0.00030 0.00134 0.00000 -0.00045 20 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 21 5 H 1S 0.00004 -0.00063 0.00783 -0.01748 0.01009 22 2S 0.00008 0.00506 0.00792 -0.01675 0.00967 23 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 24 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 25 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 26 6 H 1S 0.00004 -0.00063 0.00783 0.01748 0.01009 27 2S 0.00008 0.00506 0.00792 0.01675 0.00967 28 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 29 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 30 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.49483 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 35 2PZ 0.00085 0.00036 0.06396 0.00000 0.00000 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.25311 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.25311 39 3PZ -0.00033 -0.00170 0.02086 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 41 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 42 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.01946 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01946 46 8 B 1S -0.00001 0.99298 -0.02703 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.04741 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.04741 50 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 51 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 54 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00343 0.00000 0.00079 56 4YY 0.00000 -0.00921 -0.00343 0.00000 -0.00079 57 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50377 -0.34684 -0.26698 -0.26698 0.02811 1 1 H 1S 0.06602 0.04112 -0.06625 0.00000 -0.06482 2 2S 0.03296 0.06123 -0.06972 0.00000 -0.84307 3 3PX 0.00000 0.00000 0.00000 -0.00172 0.00000 4 3PY -0.00612 -0.00294 0.00110 0.00000 -0.01190 5 3PZ 0.00819 0.00995 -0.00226 0.00000 -0.00242 6 2 H 1S 0.06602 0.04112 0.03312 0.05737 -0.06482 7 2S 0.03296 0.06123 0.03486 0.06038 -0.84307 8 3PX 0.00530 0.00254 0.00122 0.00039 0.01031 9 3PY 0.00306 0.00147 -0.00102 0.00122 0.00595 10 3PZ 0.00819 0.00995 0.00113 0.00196 -0.00242 11 3 H 1S 0.06602 0.04112 0.03312 -0.05737 -0.06482 12 2S 0.03296 0.06123 0.03486 -0.06038 -0.84307 13 3PX -0.00530 -0.00254 -0.00122 0.00039 -0.01031 14 3PY 0.00306 0.00147 -0.00102 -0.00122 0.00595 15 3PZ 0.00819 0.00995 0.00113 -0.00196 -0.00242 16 4 H 1S -0.10018 0.13725 -0.27187 0.00000 0.01760 17 2S -0.07594 0.14668 -0.31811 0.00000 -0.10493 18 3PX 0.00000 0.00000 0.00000 0.00542 0.00000 19 3PY -0.00732 0.00599 -0.00558 0.00000 0.00167 20 3PZ -0.00295 -0.00065 -0.00495 0.00000 -0.00459 21 5 H 1S -0.10018 0.13725 0.13593 -0.23544 0.01760 22 2S -0.07594 0.14668 0.15906 -0.27549 -0.10493 23 3PX -0.00634 0.00519 0.00477 -0.00283 0.00144 24 3PY 0.00366 -0.00299 0.00267 0.00477 -0.00083 25 3PZ -0.00295 -0.00065 0.00248 -0.00429 -0.00459 26 6 H 1S -0.10018 0.13725 0.13593 0.23544 0.01760 27 2S -0.07594 0.14668 0.15906 0.27549 -0.10493 28 3PX 0.00634 -0.00519 -0.00477 -0.00283 -0.00144 29 3PY 0.00366 -0.00299 0.00267 -0.00477 -0.00083 30 3PZ -0.00295 -0.00065 0.00248 0.00429 -0.00459 31 7 N 1S 0.01265 0.05033 0.00000 0.00000 -0.13142 32 2S -0.02584 -0.12067 0.00000 0.00000 0.19937 33 2PX 0.00000 0.00000 0.00000 -0.07187 0.00000 34 2PY 0.00000 0.00000 -0.07187 0.00000 0.00000 35 2PZ 0.39118 0.38001 0.00000 0.00000 0.16053 36 3S -0.05284 -0.22895 0.00000 0.00000 1.77332 37 3PX 0.00000 0.00000 0.00000 -0.02331 0.00000 38 3PY 0.00000 0.00000 -0.02331 0.00000 0.00000 39 3PZ 0.24653 0.25599 0.00000 0.00000 0.30138 40 4XX 0.00144 -0.00033 0.00554 0.00000 -0.04114 41 4YY 0.00144 -0.00033 -0.00554 0.00000 -0.04114 42 4ZZ -0.00291 0.01054 0.00000 0.00000 -0.02853 43 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.01586 0.00000 45 4YZ 0.00000 0.00000 -0.01586 0.00000 0.00000 46 8 B 1S 0.16042 -0.09552 0.00000 0.00000 -0.01376 47 2S -0.24180 0.16418 0.00000 0.00000 0.01914 48 2PX 0.00000 0.00000 0.00000 0.37435 0.00000 49 2PY 0.00000 0.00000 0.37435 0.00000 0.00000 50 2PZ -0.07409 -0.23494 0.00000 0.00000 -0.11811 51 3S -0.15362 0.13999 0.00000 0.00000 0.21144 52 3PX 0.00000 0.00000 0.00000 0.15729 0.00000 53 3PY 0.00000 0.00000 0.15729 0.00000 0.00000 54 3PZ -0.01272 -0.04995 0.00000 0.00000 -0.22367 55 4XX 0.00312 0.01772 0.02099 0.00000 -0.00123 56 4YY 0.00312 0.01772 -0.02099 0.00000 -0.00123 57 4ZZ -0.01028 -0.03163 0.00000 0.00000 -0.00569 58 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00597 0.00000 60 4YZ 0.00000 0.00000 -0.00597 0.00000 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10580 0.10580 0.18569 0.22063 0.22063 1 1 H 1S 0.00000 0.13877 -0.04231 0.00000 -0.05443 2 2S 0.00000 1.57184 -0.43322 0.00000 -0.10312 3 3PX 0.00816 0.00000 0.00000 -0.00143 0.00000 4 3PY 0.00000 0.00463 -0.00205 0.00000 -0.00099 5 3PZ 0.00000 0.00572 0.00399 0.00000 -0.01848 6 2 H 1S 0.12018 -0.06939 -0.04231 0.04714 0.02721 7 2S 1.36126 -0.78592 -0.43322 0.08931 0.05156 8 3PX -0.00143 0.00554 0.00178 -0.00110 0.00019 9 3PY -0.00554 -0.00497 0.00103 0.00019 -0.00132 10 3PZ 0.00495 -0.00286 0.00399 0.01600 0.00924 11 3 H 1S -0.12018 -0.06939 -0.04231 -0.04714 0.02721 12 2S -1.36126 -0.78592 -0.43322 -0.08931 0.05156 13 3PX -0.00143 -0.00554 -0.00178 -0.00110 -0.00019 14 3PY 0.00554 -0.00497 0.00103 -0.00019 -0.00132 15 3PZ -0.00495 -0.00286 0.00399 -0.01600 0.00924 16 4 H 1S 0.00000 -0.00731 0.04525 0.00000 0.10420 17 2S 0.00000 0.02715 0.31439 0.00000 1.89428 18 3PX -0.00215 0.00000 0.00000 0.01724 0.00000 19 3PY 0.00000 0.00041 -0.00391 0.00000 -0.00004 20 3PZ 0.00000 0.00358 0.01322 0.00000 -0.00017 21 5 H 1S 0.00633 0.00366 0.04525 0.09024 -0.05210 22 2S -0.02351 -0.01357 0.31439 1.64049 -0.94714 23 3PX -0.00085 0.00075 -0.00338 0.00428 0.00748 24 3PY -0.00075 0.00172 0.00195 0.00748 0.01292 25 3PZ -0.00310 -0.00179 0.01322 -0.00015 0.00009 26 6 H 1S -0.00633 0.00366 0.04525 -0.09024 -0.05210 27 2S 0.02351 -0.01357 0.31439 -1.64049 -0.94714 28 3PX -0.00085 -0.00075 0.00338 0.00428 -0.00748 29 3PY 0.00075 0.00172 0.00195 -0.00748 0.01292 30 3PZ 0.00310 -0.00179 0.01322 0.00015 0.00009 31 7 N 1S 0.00000 0.00000 0.02417 0.00000 0.00000 32 2S 0.00000 0.00000 -0.04947 0.00000 0.00000 33 2PX 0.41470 0.00000 0.00000 -0.00571 0.00000 34 2PY 0.00000 -0.41470 0.00000 0.00000 -0.00571 35 2PZ 0.00000 0.00000 0.33386 0.00000 0.00000 36 3S 0.00000 0.00000 -0.17955 0.00000 0.00000 37 3PX 0.99874 0.00000 0.00000 -0.19384 0.00000 38 3PY 0.00000 -0.99874 0.00000 0.00000 -0.19384 39 3PZ 0.00000 0.00000 0.80222 0.00000 0.00000 40 4XX 0.00000 -0.01256 -0.00650 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0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00003 0.00027 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00007 -0.00002 -0.00001 47 2S 0.02551 0.04450 0.00098 0.00033 0.00008 48 2PX 0.05854 0.06298 0.00037 0.00066 0.00031 49 2PY 0.01951 0.02099 0.00066 0.00007 0.00010 50 2PZ 0.00485 0.00520 0.00013 0.00004 0.00009 51 3S 0.02295 0.04356 0.00036 0.00012 0.00002 52 3PX 0.02848 0.04516 -0.00002 0.00012 0.00005 53 3PY 0.00949 0.01505 0.00012 0.00010 0.00002 54 3PZ 0.00131 0.00202 0.00002 0.00001 0.00002 55 4XX 0.00350 0.00488 0.00006 -0.00001 0.00001 56 4YY -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 57 4ZZ -0.00074 -0.00269 -0.00002 -0.00001 -0.00001 58 4XY 0.00298 0.00116 0.00003 0.00000 0.00002 59 4XZ 0.00035 0.00014 0.00000 0.00001 -0.00001 60 4YZ 0.00012 0.00005 0.00001 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39926 33 2PX 0.00000 0.00000 0.50005 34 2PY 0.00000 0.00000 0.00000 0.50005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60305 36 3S -0.03326 0.33385 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20258 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 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 8 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00050 0.00000 0.00000 0.00729 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00094 0.01636 0.00000 0.00000 0.04450 51 3S 0.00059 -0.00895 0.00000 0.00000 0.00206 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ -0.00015 0.00188 0.00000 0.00000 0.00656 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00049 57 4ZZ -0.00014 0.00360 0.00000 0.00000 0.00744 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00061 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 36 37 38 39 40 36 3S 0.48857 37 3PX 0.00000 0.12921 38 3PY 0.00000 0.00000 0.12921 39 3PZ 0.00000 0.00000 0.00000 0.25350 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 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 8 B 1S 0.00025 0.00000 0.00000 -0.00273 0.00000 47 2S -0.00443 0.00000 0.00000 0.01608 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.04502 0.00000 0.00000 0.05583 -0.00010 51 3S -0.02821 0.00000 0.00000 0.00226 -0.00003 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00978 0.00000 0.00000 0.00778 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00334 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00334 0.00000 57 4ZZ 0.00847 0.00000 0.00000 0.00915 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00010 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00052 54 3PZ 0.00006 -0.00032 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 B 1S 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.28477 49 2PY 0.00000 0.00000 0.00000 0.28477 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12482 51 3S -0.02516 0.09820 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08853 52 3PX 0.00000 0.04949 53 3PY 0.00000 0.00000 0.04949 54 3PZ 0.00000 0.00000 0.00000 0.00549 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00172 57 4ZZ -0.00037 0.00274 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16572 3 3PX 0.00416 4 3PY 0.01324 5 3PZ 0.00657 6 2 H 1S 0.50803 7 2S 0.16572 8 3PX 0.01097 9 3PY 0.00643 10 3PZ 0.00657 11 3 H 1S 0.50803 12 2S 0.16572 13 3PX 0.01097 14 3PY 0.00643 15 3PZ 0.00657 16 4 H 1S 0.52245 17 2S 0.58890 18 3PX 0.00107 19 3PY 0.00363 20 3PZ 0.00090 21 5 H 1S 0.52245 22 2S 0.58890 23 3PX 0.00299 24 3PY 0.00171 25 3PZ 0.00090 26 6 H 1S 0.52245 27 2S 0.58890 28 3PX 0.00299 29 3PY 0.00171 30 3PZ 0.00090 31 7 N 1S 1.99170 32 2S 0.78805 33 2PX 0.80878 34 2PY 0.80878 35 2PZ 0.92301 36 3S 0.84751 37 3PX 0.43257 38 3PY 0.43257 39 3PZ 0.57286 40 4XX -0.01099 41 4YY -0.01099 42 4ZZ -0.01309 43 4XY 0.00459 44 4XZ 0.00812 45 4YZ 0.00812 46 8 B 1S 1.99158 47 2S 0.51484 48 2PX 0.60231 49 2PY 0.60231 50 2PZ 0.31531 51 3S 0.33512 52 3PX 0.25534 53 3PY 0.25534 54 3PZ 0.04271 55 4XX 0.01262 56 4YY 0.01262 57 4ZZ 0.00904 58 4XY 0.00958 59 4XZ 0.00281 60 4YZ 0.00281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418976 -0.021360 -0.021360 0.003399 -0.001439 -0.001439 2 H -0.021360 0.418976 -0.021360 -0.001439 -0.001439 0.003399 3 H -0.021360 -0.021360 0.418976 -0.001439 0.003399 -0.001439 4 H 0.003399 -0.001439 -0.001439 0.766718 -0.020039 -0.020039 5 H -0.001439 -0.001439 0.003399 -0.020039 0.766718 -0.020039 6 H -0.001439 0.003399 -0.001439 -0.020039 -0.020039 0.766718 7 N 0.338483 0.338483 0.338483 -0.027537 -0.027537 -0.027537 8 B -0.017534 -0.017534 -0.017534 0.417337 0.417337 0.417337 7 8 1 H 0.338483 -0.017534 2 H 0.338483 -0.017534 3 H 0.338483 -0.017534 4 H -0.027537 0.417337 5 H -0.027537 0.417337 6 H -0.027537 0.417337 7 N 6.475907 0.182851 8 B 0.182851 3.582079 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116961 5 H -0.116961 6 H -0.116961 7 N -0.591597 8 B 0.035660 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315223 8 B -0.315223 APT charges: 1 1 H 0.180569 2 H 0.180574 3 H 0.180574 4 H -0.235402 5 H -0.235401 6 H -0.235401 7 N -0.363268 8 B 0.527742 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178450 8 B -0.178462 Electronic spatial extent (au): = 117.9570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5657 Tot= 5.5657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1078 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1775 YY= 0.1775 ZZ= -0.3549 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5917 ZZZ= 18.3964 XYY= 0.0000 XXY= -1.5917 XXZ= 8.1090 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1090 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2967 YYYY= -34.2967 ZZZZ= -106.7278 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4322 XXZZ= -23.5242 YYZZ= -23.5242 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043464272569D+01 E-N=-2.729557261365D+02 KE= 8.236631363669D+01 Symmetry A' KE= 7.822403575660D+01 Symmetry A" KE= 4.142277880093D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413443 21.956809 2 (A1)--O -6.674658 10.799455 3 (A1)--O -0.947404 1.854137 4 (E)--O -0.547841 1.347955 5 (E)--O -0.547841 1.347955 6 (A1)--O -0.503775 1.216608 7 (A1)--O -0.346835 1.213869 8 (E)--O -0.266978 0.723184 9 (E)--O -0.266978 0.723184 10 (A1)--V 0.028111 1.063499 11 (E)--V 0.105795 1.056176 12 (E)--V 0.105795 1.056176 13 (A1)--V 0.185693 1.078911 14 (E)--V 0.220631 0.666576 15 (E)--V 0.220631 0.666576 16 (A1)--V 0.249552 1.207358 17 (E)--V 0.455010 1.389730 18 (E)--V 0.455010 1.389730 19 (A1)--V 0.478554 1.641518 20 (E)--V 0.652947 1.724189 21 (E)--V 0.652947 1.724189 22 (A1)--V 0.668621 2.060829 23 (A1)--V 0.788738 2.228380 24 (E)--V 0.801323 2.818000 25 (E)--V 0.801323 2.818000 26 (A1)--V 0.887360 2.302767 27 (E)--V 0.956528 2.076284 28 (E)--V 0.956528 2.076284 29 (A1)--V 0.999423 2.325121 30 (E)--V 1.184987 2.115842 31 (E)--V 1.184987 2.115842 32 (A1)--V 1.441450 2.589118 33 (E)--V 1.548962 2.505643 34 (E)--V 1.548962 2.505643 35 (A1)--V 1.660641 2.851449 36 (E)--V 1.760725 2.729974 37 (E)--V 1.760725 2.729974 38 (A2)--V 2.005176 2.906578 39 (A2)--V 2.086591 2.772314 40 (E)--V 2.180955 3.442121 41 (E)--V 2.180955 3.442121 42 (E)--V 2.270218 3.109276 43 (E)--V 2.270218 3.109276 44 (A1)--V 2.294320 3.614691 45 (E)--V 2.443040 3.301590 46 (E)--V 2.443040 3.301590 47 (A1)--V 2.448081 3.174426 48 (E)--V 2.691501 3.490027 49 (E)--V 2.691501 3.490027 50 (A1)--V 2.724567 3.722012 51 (E)--V 2.906381 3.974043 52 (E)--V 2.906381 3.974043 53 (A1)--V 3.040134 4.391561 54 (A1)--V 3.163347 5.630243 55 (E)--V 3.218756 4.592559 56 (E)--V 3.218756 4.592559 57 (E)--V 3.401656 5.212847 58 (E)--V 3.401656 5.212847 59 (A1)--V 3.637078 7.738813 60 (A1)--V 4.113324 9.217375 Total kinetic energy from orbitals= 8.236631363669D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.955 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.344 ******************************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: BH3NH3 freq Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55197 3 H 1 px Ryd( 2p) 0.00022 2.29791 4 H 1 py Ryd( 2p) 0.00056 2.91461 5 H 1 pz Ryd( 2p) 0.00031 2.37503 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55197 8 H 2 px Ryd( 2p) 0.00048 2.76044 9 H 2 py Ryd( 2p) 0.00031 2.45209 10 H 2 pz Ryd( 2p) 0.00031 2.37503 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55197 13 H 3 px Ryd( 2p) 0.00048 2.76044 14 H 3 py Ryd( 2p) 0.00031 2.45209 15 H 3 pz Ryd( 2p) 0.00031 2.37503 16 H 4 S Val( 1S) 1.05826 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00001 2.33159 19 H 4 py Ryd( 2p) 0.00029 2.90368 20 H 4 pz Ryd( 2p) 0.00008 2.33624 21 H 5 S Val( 1S) 1.05826 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00022 2.76066 24 H 5 py Ryd( 2p) 0.00008 2.47462 25 H 5 pz Ryd( 2p) 0.00008 2.33624 26 H 6 S Val( 1S) 1.05826 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00022 2.76066 29 H 6 py Ryd( 2p) 0.00008 2.47462 30 H 6 pz Ryd( 2p) 0.00008 2.33624 31 N 7 S Cor( 1S) 1.99973 -14.26089 32 N 7 S Val( 2S) 1.43848 -0.67188 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83673 35 N 7 px Val( 2p) 1.44429 -0.27997 36 N 7 px Ryd( 3p) 0.00046 0.76248 37 N 7 py Val( 2p) 1.44429 -0.27997 38 N 7 py Ryd( 3p) 0.00046 0.76248 39 N 7 pz Val( 2p) 1.62709 -0.30119 40 N 7 pz Ryd( 3p) 0.00337 0.79997 41 N 7 dxy Ryd( 3d) 0.00029 2.38725 42 N 7 dxz Ryd( 3d) 0.00111 2.16259 43 N 7 dyz Ryd( 3d) 0.00111 2.16259 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38725 45 N 7 dz2 Ryd( 3d) 0.00004 2.30068 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80496 49 B 8 S Ryd( 4S) 0.00001 3.57323 50 B 8 px Val( 2p) 0.95393 0.11549 51 B 8 px Ryd( 3p) 0.00097 0.44954 52 B 8 py Val( 2p) 0.95393 0.11549 53 B 8 py Ryd( 3p) 0.00097 0.44954 54 B 8 pz Val( 2p) 0.40528 0.09576 55 B 8 pz Ryd( 3p) 0.00133 0.48329 56 B 8 dxy Ryd( 3d) 0.00093 1.98423 57 B 8 dxz Ryd( 3d) 0.00008 1.70346 58 B 8 dyz Ryd( 3d) 0.00008 1.70346 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98423 60 B 8 dz2 Ryd( 3d) 0.00143 1.93872 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05878 0.00000 1.05826 0.00052 1.05878 H 5 -0.05878 0.00000 1.05826 0.00052 1.05878 H 6 -0.05878 0.00000 1.05826 0.00052 1.05878 N 7 -0.96207 1.99973 5.95416 0.00819 7.96207 B 8 -0.17052 1.99948 3.16412 0.00692 5.17052 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) 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 17.95498 0.04502 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95498 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03581 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04502 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 -0.4639 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.87%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2260 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.87%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2260 -0.0155 -0.0219 0.0035 -0.0020 0.0127 -0.0157 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.87%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2260 -0.0155 0.0219 -0.0035 -0.0020 0.0127 -0.0157 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.35%)p 1.83( 64.65%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3931 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0000 -0.0415 0.2940 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.34( 91.18%) 0.0002 0.2969 0.0000 0.1385 -0.9448 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0359 0.0207 0.2940 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.34( 91.18%) 0.0002 0.2969 -0.1200 -0.0693 -0.9448 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0359 0.0207 0.2940 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.34( 91.18%) 0.0002 0.2969 0.1200 -0.0693 -0.9448 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0000 -0.0342 0.1383 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.14%)p99.99( 99.86%) 25. (0.00001) RY*( 4) H 4 s( 1.92%)p51.06( 98.08%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0296 0.0171 0.1383 27. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 1.92%)p51.06( 98.08%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0296 0.0171 0.1383 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 6 s( 1.92%)p51.06( 98.08%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7732 -0.0317 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1535 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0563 0.0000 0.0000 0.0000 0.0000 -0.2205 0.9734 0.0000 0.0000 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0563 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2205 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.57%)d52.70( 97.58%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 -0.1269 0.2436 0.0000 0.0000 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 0.2436 -0.1269 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.78( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0569 0.1224 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2148 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.81%)d54.33( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.83%)d16.14( 94.17%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d61.18( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.80( 5.07%)d99.99( 94.19%) 54. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0021 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 -0.4639 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0021 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0021 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6847* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0070 0.2260 0.0155 0.0000 0.0000 -0.0040 0.0253 0.0157 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6847* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7067 -0.0060 -0.4080 0.0035 0.2260 0.0155 0.0219 -0.0035 0.0020 -0.0127 0.0157 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6847* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7067 0.0060 -0.4080 0.0035 0.2260 0.0155 -0.0219 0.0035 0.0020 -0.0127 0.0157 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.35%)p 1.83( 64.65%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8029 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -0.0205 0.0002 0.0000 0.0000 0.0000 0.0000 0.9175 0.0261 0.0000 0.0000 0.0000 0.0000 0.0507 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 ======================================================================================== 1. BD ( 1) H 1 - N 7 111.0 270.0 -- -- -- 67.3 90.0 1.7 2. BD ( 1) H 2 - N 7 111.0 30.0 -- -- -- 67.3 210.0 1.7 3. BD ( 1) H 3 - N 7 111.0 150.0 -- -- -- 67.3 330.0 1.7 4. BD ( 1) H 4 - B 8 75.4 90.0 -- -- -- 106.6 270.0 2.0 5. BD ( 1) H 5 - B 8 75.4 330.0 -- -- -- 106.6 150.0 2.0 6. BD ( 1) H 6 - B 8 75.4 210.0 -- -- -- 106.6 30.0 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99648 -0.67478 60(g),45(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67478 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67478 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33979 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33979 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33979 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59800 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26076 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58910 60(g) 10. RY*( 1) H 1 0.00119 0.71984 11. RY*( 2) H 1 0.00022 2.29791 12. RY*( 3) H 1 0.00021 2.15153 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.71984 15. RY*( 2) H 2 0.00022 2.29791 16. RY*( 3) H 2 0.00021 2.15153 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.71984 19. RY*( 2) H 3 0.00022 2.29791 20. RY*( 3) H 3 0.00021 2.15153 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83233 23. RY*( 2) H 4 0.00001 2.33159 24. RY*( 3) H 4 0.00001 2.90605 25. RY*( 4) H 4 0.00001 2.30147 26. RY*( 1) H 5 0.00014 0.83233 27. RY*( 2) H 5 0.00001 2.76254 28. RY*( 3) H 5 0.00001 2.47511 29. RY*( 4) H 5 0.00001 2.30147 30. RY*( 1) H 6 0.00014 0.83233 31. RY*( 2) H 6 0.00001 2.76254 32. RY*( 3) H 6 0.00001 2.47511 33. RY*( 4) H 6 0.00001 2.30147 34. RY*( 1) N 7 0.00048 1.25770 35. RY*( 2) N 7 0.00032 2.28896 36. RY*( 3) N 7 0.00032 2.28896 37. RY*( 4) N 7 0.00003 0.95485 38. RY*( 5) N 7 0.00000 3.82319 39. RY*( 6) N 7 0.00000 2.25278 40. RY*( 7) N 7 0.00000 0.76441 41. RY*( 8) N 7 0.00000 0.76602 42. RY*( 9) N 7 0.00000 2.25117 43. RY*( 10) N 7 0.00000 2.29885 44. RY*( 1) B 8 0.00100 0.54820 45. RY*( 2) B 8 0.00100 0.54820 46. RY*( 3) B 8 0.00067 0.60723 47. RY*( 4) B 8 0.00002 0.82440 48. RY*( 5) B 8 0.00000 3.51457 49. RY*( 6) B 8 0.00000 1.95190 50. RY*( 7) B 8 0.00000 1.63089 51. RY*( 8) B 8 0.00000 1.63820 52. RY*( 9) B 8 0.00000 1.94458 53. RY*( 10) B 8 0.00000 1.83576 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41800 56. BD*( 1) H 3 - N 7 0.00812 0.41800 57. BD*( 1) H 4 - B 8 0.00206 0.48685 58. BD*( 1) H 5 - B 8 0.00206 0.48685 59. BD*( 1) H 6 - B 8 0.00206 0.48685 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95498 ( 99.7499%) Valence non-Lewis 0.03581 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0614 -0.0448 -0.0066 22.0873 22.0930 40.5268 Low frequencies --- 265.8900 632.3722 640.1154 Diagonal vibrational polarizability: 2.5461279 2.5461458 5.0179491 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 A1 E Frequencies -- 265.8784 632.3722 640.1153 Red. masses -- 1.0078 4.9943 1.0452 Frc consts -- 0.0420 1.1767 0.2523 IR Inten -- 0.0000 13.9753 3.5445 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 0.00 0.00 0.00 0.00 0.36 0.00 -0.17 0.59 2 1 0.22 -0.39 0.00 0.00 0.00 0.36 0.02 -0.20 -0.29 3 1 0.22 0.39 0.00 0.00 0.00 0.36 -0.02 -0.20 -0.29 4 1 -0.36 0.00 0.00 0.00 -0.03 -0.29 0.00 -0.11 0.46 5 1 0.18 0.32 0.00 -0.03 0.02 -0.29 -0.02 -0.14 -0.23 6 1 0.18 -0.32 0.00 0.03 0.02 -0.29 0.02 -0.14 -0.23 7 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 0.03 0.00 4 5 6 E E E Frequencies -- 640.1158 1069.4513 1069.4527 Red. masses -- 1.0452 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5421 40.5371 40.5393 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.00 0.00 0.07 -0.45 -0.13 0.00 0.00 2 1 -0.18 0.02 -0.51 -0.03 0.11 0.22 -0.08 0.03 -0.39 3 1 -0.18 -0.02 0.51 0.03 0.11 0.22 -0.08 -0.03 0.39 4 1 -0.15 0.00 0.00 0.00 -0.04 0.63 0.17 0.00 0.00 5 1 -0.12 -0.02 0.40 -0.06 -0.14 -0.31 0.07 0.06 -0.54 6 1 -0.12 0.02 -0.40 0.06 -0.14 -0.31 0.07 -0.06 0.54 7 7 0.05 0.00 0.00 0.00 -0.11 0.00 0.11 0.00 0.00 8 5 0.03 0.00 0.00 0.00 0.14 0.00 -0.14 0.00 0.00 7 8 9 A1 E E Frequencies -- 1196.7583 1203.6277 1203.6279 Red. masses -- 1.1454 1.0609 1.0609 Frc consts -- 0.9665 0.9056 0.9056 IR Inten -- 108.9837 3.4947 3.4953 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 4 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 5 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 6 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 10 11 12 A1 E E Frequencies -- 1330.2577 1676.6388 1676.6393 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2295 1.7482 1.7482 IR Inten -- 113.5834 27.5367 27.5369 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 2 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 3 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 7 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A1 E E Frequencies -- 2470.2575 2530.2329 2530.2332 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6738 4.2156 4.2156 IR Inten -- 67.2853 231.3468 231.3222 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 2 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.22 5 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 6 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 16 17 18 A1 E E Frequencies -- 3462.5942 3579.4218 3579.4221 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2549 8.2439 8.2439 IR Inten -- 2.5081 27.9135 27.9136 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 2 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 3 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 8 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 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56402 103.13562 103.13562 X 0.00000 0.89512 -0.44583 Y 0.00000 0.44583 0.89512 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52604 0.83981 0.83981 Rotational constants (GHZ): 73.47093 17.49872 17.49872 Zero-point vibrational energy 183968.3 (Joules/Mol) 43.96948 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.54 909.84 920.98 920.98 1538.70 (Kelvin) 1538.70 1721.87 1731.75 1731.75 1913.94 2412.31 2412.31 3554.15 3640.44 3640.44 4981.89 5149.98 5149.98 Zero-point correction= 0.070070 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.047611 Sum of electronic and zero-point Energies= -83.154620 Sum of electronic and thermal Energies= -83.150781 Sum of electronic and thermal Enthalpies= -83.149837 Sum of electronic and thermal Free Energies= -83.177079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 57.337 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.601 6.041 3.091 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.126084D-21 -21.899340 -50.425093 Total V=0 0.214029D+11 10.330473 23.786792 Vib (Bot) 0.960801D-32 -32.017366 -73.722711 Vib (Bot) 1 0.728397D+00 -0.137632 -0.316909 Vib (V=0) 0.163097D+01 0.212446 0.489174 Vib (V=0) 1 0.138349D+01 0.140977 0.324612 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192878D+04 3.285284 7.564645 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000093206 -0.000064932 2 1 0.000080719 0.000046603 -0.000064932 3 1 -0.000080719 0.000046603 -0.000064932 4 1 0.000000000 0.000120913 0.000058998 5 1 0.000104714 -0.000060457 0.000058998 6 1 -0.000104714 -0.000060457 0.000058998 7 7 0.000000000 0.000000000 0.000091266 8 5 0.000000000 0.000000000 -0.000073463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120913 RMS 0.000066689 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 --- 0.00270 0.01764 0.01764 0.04248 0.05834 Eigenvalues --- 0.05835 0.08909 0.08909 0.12363 0.14028 Eigenvalues --- 0.14028 0.19822 0.30438 0.50804 0.50804 Eigenvalues --- 0.61192 0.94697 0.94697 Angle between quadratic step and forces= 50.73 degrees. ClnCor: largest displacement from symmetrization is 2.03D-08 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. TrRot= 0.000000 0.000000 -0.000006 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 1.79662 -0.00009 0.00000 -0.00008 -0.00008 1.79654 Z1 2.07278 -0.00006 0.00000 -0.00077 -0.00078 2.07200 X2 -1.55592 0.00008 0.00000 0.00007 0.00007 -1.55585 Y2 -0.89831 0.00005 0.00000 0.00004 0.00004 -0.89827 Z2 2.07278 -0.00006 0.00000 -0.00077 -0.00078 2.07200 X3 1.55592 -0.00008 0.00000 -0.00007 -0.00007 1.55585 Y3 -0.89831 0.00005 0.00000 0.00004 0.00004 -0.89827 Z3 2.07278 -0.00006 0.00000 -0.00077 -0.00078 2.07200 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.21283 0.00012 0.00000 0.00045 0.00045 -2.21238 Z4 -2.34678 0.00006 0.00000 0.00077 0.00077 -2.34601 X5 -1.91636 0.00010 0.00000 0.00039 0.00039 -1.91597 Y5 1.10641 -0.00006 0.00000 -0.00022 -0.00022 1.10619 Z5 -2.34678 0.00006 0.00000 0.00077 0.00077 -2.34601 X6 1.91636 -0.00010 0.00000 -0.00039 -0.00039 1.91597 Y6 1.10641 -0.00006 0.00000 -0.00022 -0.00022 1.10619 Z6 -2.34678 0.00006 0.00000 0.00077 0.00077 -2.34601 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 1.38190 0.00009 0.00000 -0.00024 -0.00024 1.38166 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -1.77026 -0.00007 0.00000 0.00028 0.00027 -1.76999 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000778 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-2.155617D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-049|Freq|RB3LYP|6-31G(d,p)|B1H6N1|ZCJ17 |09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||BH3NH3 freq||0,1|H,0.0000000041,0.9507291,1.09686896|H,-0.82335555 43,-0.4753645456,1.09686896|H,0.8233555502,-0.4753645527,1.09686896|H, -0.000000005,-1.17097687,-1.24186207|H,-1.0140957146,0.5854884402,-1.2 4186207|H,1.0140957197,0.5854884315,-1.24186207|N,0.,0.0000000006,0.73 126994|B,0.,0.0000000006,-0.93678206||Version=EM64W-G09RevD.01|State=1 -A1|HF=-83.2246901|RMSD=5.652e-009|RMSF=6.669e-005|ZeroPoint=0.0700698 |Thermal=0.0739093|Dipole=0.,0.,2.1897183|DipoleDeriv=0.2038168,0.,0., 0.,0.1718993,-0.0372355,0.,-0.0605826,0.1659922,0.1798788,-0.0138194,0 .0322449,-0.0138191,0.1958383,0.0186153,0.0524563,0.0302861,0.1660051, 0.1798788,0.0138194,-0.0322449,0.0138191,0.1958383,0.0186153,-0.052456 3,0.0302861,0.1660051,-0.104562,0.,0.,0.,-0.4051473,-0.088067,0.,0.013 7902,-0.1964981,-0.330016,0.1301477,-0.0762445,0.1301602,-0.1797059,0. 0440206,0.0119554,-0.0069019,-0.1964808,-0.330016,-0.1301477,0.0762445 ,-0.1301602,-0.1797059,0.0440206,-0.0119554,-0.0069019,-0.1964808,-0.1 986042,0.,0.,0.,-0.1986413,0.0000123,0.,-0.0000204,-0.6925585,0.399653 6,0.,0.,0.,0.3996178,0.000049,0.,0.0000684,0.7839553|Polar=24.1104422, 0.,24.1097348,0.,0.0004388,22.9554522|PG=C03V [C3(B1N1),3SGV(H2)]|NIma g=0||0.05922535,0.,0.40260872,0.,0.12831754,0.08777354,0.00221111,0.00 281774,-0.00035998,0.31676288,-0.03195048,-0.01460868,0.01583326,0.148 68936,0.14507119,-0.01389199,-0.00760488,0.00306182,-0.11112625,-0.064 15877,0.08777354,0.00221111,-0.00281774,0.00035998,-0.02301857,0.01738 411,-0.01353201,0.31676287,0.03195048,-0.01460868,0.01583326,-0.017384 11,0.01062101,-0.00822838,-0.14868936,0.14507119,0.01389199,-0.0076048 8,0.00306182,0.01353201,-0.00822838,0.00306182,0.11112625,-0.06415877, 0.08777354,0.00081785,0.,0.,-0.00015666,0.00017836,-0.00070873,-0.0001 5666,-0.00017836,0.00070873,0.03140694,0.,0.00165449,0.00131885,0.0003 4580,-0.00047207,-0.00089864,-0.00034580,-0.00047207,-0.00089864,0.,0. 20889704,0.,0.00002905,-0.00667698,-0.00057069,-0.00033196,0.00191956, 0.00057069,-0.00033196,0.00191956,0.,0.04802028,0.05022431,-0.00062019 ,-0.00007818,-0.00042388,-0.00016625,0.00035134,-0.00113261,0.00144533 ,-0.00036228,0.00114216,0.00204401,0.00091844,0.00052867,0.16452451,0. 00008926,-0.00000854,0.00106310,0.00018389,-0.00046248,-0.00016446,-0. 00036228,0.00102701,-0.00065943,0.01632648,-0.00791235,0.00552783,-0.0 7685547,0.07577947,-0.00000214,0.00066021,0.00191956,-0.00057283,-0.00 032825,0.00191956,0.00002516,-0.00001453,-0.00667698,0.00505158,-0.002 30608,0.00436707,0.04158679,-0.02401014,0.05022431,-0.00062019,0.00007 818,0.00042388,0.00144533,0.00036228,-0.00114216,-0.00016625,-0.000351 34,0.00113261,0.00204401,-0.00091844,-0.00052867,-0.01289053,-0.007704 02,0.00452291,0.16452451,-0.00008926,-0.00000854,0.00106310,0.00036228 ,0.00102701,-0.00065943,-0.00018389,-0.00046248,-0.00016446,-0.0163264 8,-0.00791235,0.00552783,0.00770402,0.00702219,-0.00322176,0.07685547, 0.07577946,0.00000214,0.00066021,0.00191956,-0.00002516,-0.00001453,-0 .00667698,0.00057283,-0.00032825,0.00191956,-0.00505158,-0.00230608,0. 00436707,-0.00452291,-0.00322176,0.00436707,-0.04158679,-0.02401014,0. 05022431,-0.06394909,0.,0.,-0.29873959,-0.13555643,0.12139977,-0.29873 959,0.13555643,-0.12139977,0.00042140,0.,0.,0.00038726,0.00002004,-0.0 2205034,0.00038726,-0.00002004,0.02205034,0.71360488,0.,-0.37700242,-0 .14018084,-0.13555612,-0.14221270,0.07009013,0.13555612,-0.14221271,0. 07009013,0.,0.00037530,-0.02546123,0.00002043,0.00040989,0.01273099,-0 .00002043,0.00040989,0.01273099,0.,0.71360392,0.,-0.11176042,-0.086210 82,0.09678712,0.05587998,-0.08621076,-0.09678712,0.05587998,-0.0862107 6,0.,-0.00156035,-0.01413003,-0.00135022,0.00077926,-0.01413052,0.0013 5022,0.00077926,-0.01413052,0.,0.00000242,0.35764972,0.00072446,0.,0., 0.00166133,0.00054093,0.02013368,0.00166133,-0.00054093,-0.02013368,-0 .03642109,0.,0.,-0.15472341,0.06830215,-0.02856076,-0.15472342,-0.0683 0215,0.02856076,-0.05337238,0.,0.,0.39519224,0.,0.00197327,-0.02324852 ,0.00054089,0.00103672,0.01162428,-0.00054089,0.00103672,0.01162428,0. ,-0.19415781,-0.03297969,0.06830221,-0.07585529,0.01648942,-0.06830221 ,-0.07585529,0.01648942,0.,-0.05337064,0.00000215,0.,0.39519224,0.,-0. 00269724,-0.00484876,0.00233583,0.00134866,-0.00484843,-0.00233583,0.0 0134866,-0.00484843,0.,-0.04136827,-0.04199033,-0.03582775,0.02068491, -0.04198954,0.03582775,0.02068491,-0.04198954,0.,-0.00000274,-0.056625 45,0.,-0.00000052,0.19713820||0.,0.00009321,0.00006493,-0.00008072,-0. 00004660,0.00006493,0.00008072,-0.00004660,0.00006493,0.,-0.00012091,- 0.00005900,-0.00010471,0.00006046,-0.00005900,0.00010471,0.00006046,-0 .00005900,0.,0.,-0.00009127,0.,0.,0.00007346|||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 08:33:13 2019.