Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5720. 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 01-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bb1916\Computing\Computing Y2\inorgcomp\BH3NH3\BH3NH3_ sym.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; ------------------------ NH3BH3 frequency and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0141 -0.58549 -1.24176 H 0. 1.17098 -1.24176 H 1.0141 -0.58549 -1.24176 H 0.82338 0.47538 1.09679 H -0.82338 0.47538 1.09679 H 0. -0.95076 1.09679 N 0. 0. 0.73127 B 0. 0. -0.9368 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 -1.014101 -0.585492 -1.241757 2 1 0 0.000000 1.170983 -1.241757 3 1 0 1.014101 -0.585492 -1.241757 4 1 0 0.823385 0.475381 1.096789 5 1 0 -0.823385 0.475381 1.096789 6 1 0 0.000000 -0.950763 1.096789 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157627 2.575000 2.575000 0.000000 5 H 2.575000 2.575000 3.157627 1.646770 0.000000 6 H 2.575000 3.157627 2.575000 1.646770 1.646770 7 N 2.294345 2.294345 2.294345 1.018606 1.018606 8 B 1.210042 1.210042 1.210042 2.244868 2.244868 6 7 8 6 H 0.000000 7 N 1.018606 0.000000 8 B 2.244868 1.668064 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 -1.170983 -1.241755 2 1 0 -1.014101 0.585492 -1.241755 3 1 0 1.014101 0.585492 -1.241755 4 1 0 0.000000 0.950763 1.096792 5 1 0 -0.823385 -0.475381 1.096792 6 1 0 0.823385 -0.475381 1.096792 7 7 0 0.000000 0.000000 0.731267 8 5 0 0.000000 0.000000 -0.936797 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683817 17.4992958 17.4992958 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 40.4349618272 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) = -83.2246901211 A.U. after 11 cycles NFock= 11 Conv=0.56D-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= 9.68D-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= 2.46D-15 1.19D-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 23.72 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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18568 0.22064 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45501 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95654 0.95654 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18091 2.18091 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72445 2.90641 2.90641 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40167 3.40167 3.63708 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02018 2 2S 0.00008 0.00507 0.00792 0.00000 -0.01935 3 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 4 3PY 0.00001 0.00030 0.00134 0.00000 -0.00045 5 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01748 0.01009 7 2S 0.00008 0.00507 0.00792 -0.01675 0.00967 8 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 9 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 10 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 11 3 H 1S 0.00004 -0.00063 0.00783 0.01748 0.01009 12 2S 0.00008 0.00507 0.00792 0.01675 0.00967 13 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 14 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 15 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 16 4 H 1S 0.00022 0.00012 0.13830 0.00000 0.27403 17 2S -0.00040 0.00134 0.01201 0.00000 0.15459 18 3PX 0.00000 0.00000 0.00000 0.01217 0.00000 19 3PY 0.00008 -0.00013 -0.01846 0.00000 -0.00935 20 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 21 5 H 1S 0.00022 0.00012 0.13830 -0.23732 -0.13701 22 2S -0.00040 0.00134 0.01201 -0.13388 -0.07729 23 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 24 3PY -0.00004 0.00007 0.00923 -0.00932 0.00679 25 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 26 6 H 1S 0.00022 0.00012 0.13830 0.23732 -0.13701 27 2S -0.00040 0.00134 0.01201 0.13388 -0.07729 28 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 29 3PY -0.00004 0.00007 0.00923 0.00932 0.00679 30 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 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 0.06394 0.00000 0.00000 36 3S 0.00450 0.00152 0.43481 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.25310 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.25310 39 3PZ -0.00033 -0.00170 0.02085 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 0.01945 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01945 46 8 B 1S -0.00001 0.99298 -0.02704 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 -0.34682 -0.26699 -0.26699 0.02811 1 1 H 1S -0.10019 0.13724 -0.27187 0.00000 0.01760 2 2S -0.07595 0.14668 -0.31811 0.00000 -0.10497 3 3PX 0.00000 0.00000 0.00000 0.00542 0.00000 4 3PY -0.00732 0.00599 -0.00558 0.00000 0.00167 5 3PZ -0.00295 -0.00065 -0.00495 0.00000 -0.00460 6 2 H 1S -0.10019 0.13724 0.13593 -0.23544 0.01760 7 2S -0.07595 0.14668 0.15906 -0.27549 -0.10497 8 3PX -0.00634 0.00519 0.00477 -0.00283 0.00144 9 3PY 0.00366 -0.00299 0.00267 0.00477 -0.00083 10 3PZ -0.00295 -0.00065 0.00248 -0.00429 -0.00460 11 3 H 1S -0.10019 0.13724 0.13593 0.23544 0.01760 12 2S -0.07595 0.14668 0.15906 0.27549 -0.10497 13 3PX 0.00634 -0.00519 -0.00477 -0.00283 -0.00144 14 3PY 0.00366 -0.00299 0.00267 -0.00477 -0.00083 15 3PZ -0.00295 -0.00065 0.00248 0.00429 -0.00460 16 4 H 1S 0.06601 0.04112 -0.06625 0.00000 -0.06483 17 2S 0.03295 0.06123 -0.06972 0.00000 -0.84307 18 3PX 0.00000 0.00000 0.00000 -0.00172 0.00000 19 3PY -0.00612 -0.00294 0.00110 0.00000 -0.01190 20 3PZ 0.00819 0.00995 -0.00226 0.00000 -0.00242 21 5 H 1S 0.06601 0.04112 0.03313 0.05738 -0.06483 22 2S 0.03295 0.06123 0.03486 0.06038 -0.84307 23 3PX 0.00530 0.00254 0.00122 0.00039 0.01031 24 3PY 0.00306 0.00147 -0.00102 0.00122 0.00595 25 3PZ 0.00819 0.00995 0.00113 0.00196 -0.00242 26 6 H 1S 0.06601 0.04112 0.03313 -0.05738 -0.06483 27 2S 0.03295 0.06123 0.03486 -0.06038 -0.84307 28 3PX -0.00530 -0.00254 -0.00122 0.00039 -0.01031 29 3PY 0.00306 0.00147 -0.00102 -0.00122 0.00595 30 3PZ 0.00819 0.00995 0.00113 -0.00196 -0.00242 31 7 N 1S 0.01264 0.05033 0.00000 0.00000 -0.13142 32 2S -0.02581 -0.12067 0.00000 0.00000 0.19938 33 2PX 0.00000 0.00000 0.00000 -0.07188 0.00000 34 2PY 0.00000 0.00000 -0.07188 0.00000 0.00000 35 2PZ 0.39115 0.38006 0.00000 0.00000 0.16052 36 3S -0.05279 -0.22894 0.00000 0.00000 1.77328 37 3PX 0.00000 0.00000 0.00000 -0.02332 0.00000 38 3PY 0.00000 0.00000 -0.02332 0.00000 0.00000 39 3PZ 0.24652 0.25603 0.00000 0.00000 0.30134 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 0.16043 -0.09551 0.00000 0.00000 -0.01378 47 2S -0.24181 0.16417 0.00000 0.00000 0.01916 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 -0.07408 -0.23494 0.00000 0.00000 -0.11811 51 3S -0.15364 0.13997 0.00000 0.00000 0.21157 52 3PX 0.00000 0.00000 0.00000 0.15727 0.00000 53 3PY 0.00000 0.00000 0.15727 0.00000 0.00000 54 3PZ -0.01271 -0.04996 0.00000 0.00000 -0.22366 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 -0.03164 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 -0.00596 0.00000 60 4YZ 0.00000 0.00000 -0.00596 0.00000 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10580 0.10580 0.18568 0.22064 0.22064 1 1 H 1S -0.00730 0.00000 0.04528 0.00000 0.10418 2 2S 0.02724 0.00000 0.31443 0.00000 1.89443 3 3PX 0.00000 -0.00215 0.00000 0.01725 0.00000 4 3PY 0.00041 0.00000 -0.00391 0.00000 -0.00004 5 3PZ 0.00358 0.00000 0.01322 0.00000 -0.00017 6 2 H 1S 0.00365 0.00632 0.04528 0.09023 -0.05209 7 2S -0.01362 -0.02359 0.31443 1.64062 -0.94721 8 3PX 0.00075 -0.00085 -0.00338 0.00428 0.00749 9 3PY 0.00172 -0.00075 0.00195 0.00749 0.01292 10 3PZ -0.00179 -0.00310 0.01322 -0.00015 0.00009 11 3 H 1S 0.00365 -0.00632 0.04528 -0.09023 -0.05209 12 2S -0.01362 0.02359 0.31443 -1.64062 -0.94721 13 3PX -0.00075 -0.00085 0.00338 0.00428 -0.00749 14 3PY 0.00172 0.00075 0.00195 -0.00749 0.01292 15 3PZ -0.00179 0.00310 0.01322 0.00015 0.00009 16 4 H 1S 0.13876 0.00000 -0.04232 0.00000 -0.05440 17 2S 1.57183 0.00000 -0.43320 0.00000 -0.10330 18 3PX 0.00000 0.00817 0.00000 -0.00143 0.00000 19 3PY 0.00463 0.00000 -0.00205 0.00000 -0.00099 20 3PZ 0.00572 0.00000 0.00399 0.00000 -0.01848 21 5 H 1S -0.06938 0.12017 -0.04232 0.04712 0.02720 22 2S -0.78592 1.36125 -0.43320 0.08946 0.05165 23 3PX 0.00554 -0.00143 0.00178 -0.00110 0.00019 24 3PY -0.00497 -0.00554 0.00103 0.00019 -0.00132 25 3PZ -0.00286 0.00495 0.00399 0.01600 0.00924 26 6 H 1S -0.06938 -0.12017 -0.04232 -0.04712 0.02720 27 2S -0.78592 -1.36125 -0.43320 -0.08946 0.05165 28 3PX -0.00554 -0.00143 -0.00178 -0.00110 -0.00019 29 3PY -0.00497 0.00554 0.00103 -0.00019 -0.00132 30 3PZ -0.00286 -0.00495 0.00399 -0.01600 0.00924 31 7 N 1S 0.00000 0.00000 0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 -0.04945 0.00000 0.00000 33 2PX 0.00000 0.41470 0.00000 -0.00566 0.00000 34 2PY -0.41470 0.00000 0.00000 0.00000 -0.00566 35 2PZ 0.00000 0.00000 0.33384 0.00000 0.00000 36 3S 0.00000 0.00000 -0.17943 0.00000 0.00000 37 3PX 0.00000 0.99877 0.00000 -0.19376 0.00000 38 3PY -0.99877 0.00000 0.00000 0.00000 -0.19376 39 3PZ 0.00000 0.00000 0.80212 0.00000 0.00000 40 4XX -0.01256 0.00000 -0.00650 0.00000 0.00180 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-0.00097 -0.00012 0.00000 -0.00002 42 4ZZ -0.00032 0.00035 -0.00004 -0.00001 0.00001 43 4XY 0.00182 0.00023 0.00002 -0.00002 0.00002 44 4XZ 0.00204 0.00027 0.00003 0.00006 -0.00002 45 4YZ 0.00068 0.00009 0.00006 0.00001 -0.00001 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00023 -0.00185 0.00000 0.00000 0.00003 49 2PY -0.00008 -0.00062 0.00000 0.00000 0.00001 50 2PZ -0.00050 -0.00458 -0.00001 0.00000 0.00017 51 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00002 52 3PX -0.00150 -0.00333 0.00000 0.00000 0.00003 53 3PY -0.00050 -0.00111 0.00000 -0.00001 0.00001 54 3PZ -0.00164 -0.00304 -0.00003 -0.00001 0.00010 55 4XX 0.00001 0.00029 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 60 4YZ 0.00002 0.00004 0.00000 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 0.60307 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 0.20259 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 0.04451 51 3S 0.00059 -0.00895 0.00000 0.00000 0.00207 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 0.00657 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 0.48856 37 3PX 0.00000 0.12921 38 3PY 0.00000 0.00000 0.12921 39 3PZ 0.00000 0.00000 0.00000 0.25352 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 -0.00444 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 0.00779 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 0.04948 53 3PY 0.00000 0.00000 0.04948 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 0.00275 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 0.52246 2 2S 0.58890 3 3PX 0.00107 4 3PY 0.00363 5 3PZ 0.00090 6 2 H 1S 0.52246 7 2S 0.58890 8 3PX 0.00299 9 3PY 0.00171 10 3PZ 0.00090 11 3 H 1S 0.52246 12 2S 0.58890 13 3PX 0.00299 14 3PY 0.00171 15 3PZ 0.00090 16 4 H 1S 0.50803 17 2S 0.16572 18 3PX 0.00416 19 3PY 0.01324 20 3PZ 0.00657 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01097 24 3PY 0.00643 25 3PZ 0.00657 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01097 29 3PY 0.00643 30 3PZ 0.00657 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80878 35 2PZ 0.92303 36 3S 0.84750 37 3PX 0.43257 38 3PY 0.43257 39 3PZ 0.57288 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 0.51485 48 2PX 0.60232 49 2PY 0.60232 50 2PZ 0.31530 51 3S 0.33512 52 3PX 0.25532 53 3PY 0.25532 54 3PZ 0.04272 55 4XX 0.01262 56 4YY 0.01262 57 4ZZ 0.00904 58 4XY 0.00958 59 4XZ 0.00280 60 4YZ 0.00280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766729 -0.020039 -0.020039 0.003400 -0.001439 -0.001439 2 H -0.020039 0.766729 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020039 -0.020039 0.766729 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418968 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418968 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418968 7 N -0.027545 -0.027545 -0.027545 0.338483 0.338483 0.338483 8 B 0.417340 0.417340 0.417340 -0.017535 -0.017535 -0.017535 7 8 1 H -0.027545 0.417340 2 H -0.027545 0.417340 3 H -0.027545 0.417340 4 H 0.338483 -0.017535 5 H 0.338483 -0.017535 6 H 0.338483 -0.017535 7 N 6.475933 0.182852 8 B 0.182852 3.582053 Mulliken charges: 1 1 H -0.116969 2 H -0.116969 3 H -0.116969 4 H 0.302276 5 H 0.302276 6 H 0.302276 7 N -0.591601 8 B 0.035681 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315226 8 B -0.315226 APT charges: 1 1 H -0.235402 2 H -0.235401 3 H -0.235401 4 H 0.180581 5 H 0.180585 6 H 0.180585 7 N -0.363324 8 B 0.527764 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178427 8 B -0.178439 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5652 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5919 ZZZ= 18.3936 XYY= 0.0000 XXY= -1.5919 XXZ= 8.1088 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1088 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2963 ZZZZ= -106.7232 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043496182717D+01 E-N=-2.729564844782D+02 KE= 8.236637570404D+01 Symmetry A' KE= 7.822409442494D+01 Symmetry A" KE= 4.142281279104D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413432 21.956809 2 (A1)--O -6.674653 10.799454 3 (A1)--O -0.947389 1.854138 4 (E)--O -0.547840 1.347936 5 (E)--O -0.547840 1.347936 6 (A1)--O -0.503767 1.216545 7 (A1)--O -0.346819 1.213960 8 (E)--O -0.266989 0.723205 9 (E)--O -0.266989 0.723205 10 (A1)--V 0.028115 1.063506 11 (E)--V 0.105801 1.056158 12 (E)--V 0.105801 1.056158 13 (A1)--V 0.185680 1.078853 14 (E)--V 0.220636 0.666559 15 (E)--V 0.220636 0.666559 16 (A1)--V 0.249557 1.207392 17 (E)--V 0.455006 1.389702 18 (E)--V 0.455006 1.389702 19 (A1)--V 0.478556 1.641488 20 (E)--V 0.652939 1.724205 21 (E)--V 0.652939 1.724205 22 (A1)--V 0.668620 2.061011 23 (A1)--V 0.788714 2.228202 24 (E)--V 0.801330 2.818009 25 (E)--V 0.801330 2.818009 26 (A1)--V 0.887375 2.302752 27 (E)--V 0.956545 2.076312 28 (E)--V 0.956545 2.076312 29 (A1)--V 0.999421 2.325136 30 (E)--V 1.184978 2.115826 31 (E)--V 1.184978 2.115826 32 (A1)--V 1.441471 2.589153 33 (E)--V 1.549010 2.505686 34 (E)--V 1.549010 2.505686 35 (A1)--V 1.660681 2.851508 36 (E)--V 1.760704 2.729965 37 (E)--V 1.760704 2.729965 38 (A2)--V 2.005148 2.906539 39 (A2)--V 2.086578 2.772312 40 (E)--V 2.180913 3.442010 41 (E)--V 2.180913 3.442010 42 (E)--V 2.270285 3.109385 43 (E)--V 2.270285 3.109385 44 (A1)--V 2.294351 3.614714 45 (E)--V 2.443094 3.301695 46 (E)--V 2.443094 3.301695 47 (A1)--V 2.447994 3.174364 48 (E)--V 2.691520 3.490052 49 (E)--V 2.691520 3.490052 50 (A1)--V 2.724454 3.721880 51 (E)--V 2.906415 3.974052 52 (E)--V 2.906415 3.974052 53 (A1)--V 3.040187 4.391617 54 (A1)--V 3.163382 5.630162 55 (E)--V 3.218763 4.592794 56 (E)--V 3.218763 4.592794 57 (E)--V 3.401666 5.212704 58 (E)--V 3.401666 5.212704 59 (A1)--V 3.637076 7.738854 60 (A1)--V 4.113344 9.217324 Total kinetic energy from orbitals= 8.236637570404D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.954 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 ******************************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 frequency and MOs 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) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00001 2.33161 4 H 1 py Ryd( 2p) 0.00029 2.90374 5 H 1 pz Ryd( 2p) 0.00008 2.33620 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00022 2.76071 9 H 2 py Ryd( 2p) 0.00008 2.47464 10 H 2 pz Ryd( 2p) 0.00008 2.33620 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00022 2.76071 14 H 3 py Ryd( 2p) 0.00008 2.47464 15 H 3 pz Ryd( 2p) 0.00008 2.33620 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55198 18 H 4 px Ryd( 2p) 0.00022 2.29792 19 H 4 py Ryd( 2p) 0.00056 2.91464 20 H 4 pz Ryd( 2p) 0.00031 2.37498 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00048 2.76046 24 H 5 py Ryd( 2p) 0.00031 2.45210 25 H 5 pz Ryd( 2p) 0.00031 2.37498 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00048 2.76046 29 H 6 py Ryd( 2p) 0.00031 2.45210 30 H 6 pz Ryd( 2p) 0.00031 2.37498 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83675 35 N 7 px Val( 2p) 1.44430 -0.27996 36 N 7 px Ryd( 3p) 0.00046 0.76247 37 N 7 py Val( 2p) 1.44430 -0.27996 38 N 7 py Ryd( 3p) 0.00046 0.76247 39 N 7 pz Val( 2p) 1.62711 -0.30118 40 N 7 pz Ryd( 3p) 0.00337 0.79995 41 N 7 dxy Ryd( 3d) 0.00029 2.38733 42 N 7 dxz Ryd( 3d) 0.00111 2.16249 43 N 7 dyz Ryd( 3d) 0.00111 2.16249 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38733 45 N 7 dz2 Ryd( 3d) 0.00004 2.30072 46 B 8 S Cor( 1S) 1.99948 -6.58902 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80500 49 B 8 S Ryd( 4S) 0.00001 3.57321 50 B 8 px Val( 2p) 0.95392 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44953 52 B 8 py Val( 2p) 0.95392 0.11550 53 B 8 py Ryd( 3p) 0.00097 0.44953 54 B 8 pz Val( 2p) 0.40526 0.09575 55 B 8 pz Ryd( 3p) 0.00133 0.48330 56 B 8 dxy Ryd( 3d) 0.00093 1.98433 57 B 8 dxz Ryd( 3d) 0.00008 1.70340 58 B 8 dyz Ryd( 3d) 0.00008 1.70340 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98433 60 B 8 dz2 Ryd( 3d) 0.00143 1.93877 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05879 0.00000 1.05827 0.00052 1.05879 H 2 -0.05879 0.00000 1.05827 0.00052 1.05879 H 3 -0.05879 0.00000 1.05827 0.00052 1.05879 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17048 1.99948 3.16409 0.00692 5.17048 ======================================================================= * 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( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) 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 17.95499 0.04501 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 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 8 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.87%) 0.6846* 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 2. (1.99085) BD ( 1) H 2 - B 8 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* 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 3. (1.99085) BD ( 1) H 3 - B 8 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* 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 4. (1.99648) BD ( 1) H 4 - N 7 ( 27.86%) 0.5278* H 4 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( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -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 5. (1.99648) BD ( 1) H 5 - N 7 ( 27.86%) 0.5278* H 5 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( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 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 6. (1.99648) BD ( 1) H 6 - N 7 ( 27.86%) 0.5278* H 6 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( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -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 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)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 -0.3930 0.0205 -0.0003 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. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0000 -0.0343 0.1384 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.14%)p99.99( 99.86%) 13. (0.00001) RY*( 4) H 1 s( 1.92%)p50.97( 98.08%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0297 0.0172 0.1384 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 17. (0.00001) RY*( 4) H 2 s( 1.92%)p50.97( 98.08%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0297 0.0172 0.1384 19. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 20. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 21. (0.00001) RY*( 4) H 3 s( 1.92%)p50.97( 98.08%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0000 -0.0415 0.2941 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0000 0.1385 -0.9448 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0359 0.0207 0.2941 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1199 -0.0692 -0.9448 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0359 0.0207 0.2941 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1199 -0.0692 -0.9448 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 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 -0.0560 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 -0.0560 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2205 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.63%)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( 99.68%)d 0.00( 0.32%) 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%)d52.73( 97.58%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 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( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.2436 -0.1269 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2149 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%)d54.31( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 54. (0.00206) BD*( 1) H 1 - B 8 ( 46.87%) 0.6846* H 1 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 55. (0.00206) BD*( 1) H 2 - B 8 ( 46.87%) 0.6846* H 2 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 56. (0.00206) BD*( 1) H 3 - B 8 ( 46.87%) 0.6846* H 3 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 57. (0.00812) BD*( 1) H 4 - N 7 ( 72.14%) 0.8494* H 4 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( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -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 58. (0.00812) BD*( 1) H 5 - N 7 ( 72.14%) 0.8494* H 5 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( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 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 59. (0.00812) BD*( 1) H 6 - N 7 ( 72.14%) 0.8494* H 6 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( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -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 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)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 0.3930 -0.0205 0.0003 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 - B 8 75.4 90.0 -- -- -- 106.6 270.0 2.0 2. BD ( 1) H 2 - B 8 75.4 330.0 -- -- -- 106.6 150.0 2.0 3. BD ( 1) H 3 - B 8 75.4 210.0 -- -- -- 106.6 30.0 2.0 4. BD ( 1) H 4 - N 7 111.0 270.0 -- -- -- 67.3 90.0 1.7 5. BD ( 1) H 5 - N 7 111.0 30.0 -- -- -- 67.3 210.0 1.7 6. BD ( 1) H 6 - N 7 111.0 150.0 -- -- -- 67.3 330.0 1.7 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 - B 8 / 57. BD*( 1) H 4 - N 7 2.15 0.76 0.036 1. BD ( 1) H 1 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 8 / 59. BD*( 1) H 6 - N 7 2.15 0.76 0.036 2. BD ( 1) H 2 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 8 / 58. BD*( 1) H 5 - N 7 2.15 0.76 0.036 3. BD ( 1) H 3 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 4. BD ( 1) H 4 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 7. BD ( 1) N 7 - B 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 57. BD*( 1) H 4 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 58. BD*( 1) H 5 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 59. BD*( 1) H 6 - 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 - B 8 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 8 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 8 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 7 1.99648 -0.67477 60(g),45(v) 5. BD ( 1) H 5 - N 7 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 7 1.99648 -0.67477 60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00014 0.83237 11. RY*( 2) H 1 0.00001 2.33161 12. RY*( 3) H 1 0.00001 2.90612 13. RY*( 4) H 1 0.00001 2.30138 14. RY*( 1) H 2 0.00014 0.83237 15. RY*( 2) H 2 0.00001 2.76259 16. RY*( 3) H 2 0.00001 2.47513 17. RY*( 4) H 2 0.00001 2.30138 18. RY*( 1) H 3 0.00014 0.83237 19. RY*( 2) H 3 0.00001 2.76259 20. RY*( 3) H 3 0.00001 2.47513 21. RY*( 4) H 3 0.00001 2.30138 22. RY*( 1) H 4 0.00119 0.71999 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15137 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71999 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15137 29. RY*( 4) H 5 0.00001 2.96011 30. RY*( 1) H 6 0.00119 0.71999 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15137 33. RY*( 4) H 6 0.00001 2.96011 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28891 36. RY*( 3) N 7 0.00032 2.28891 37. RY*( 4) N 7 0.00003 0.95480 38. RY*( 5) N 7 0.00000 3.82321 39. RY*( 6) N 7 0.00000 2.25287 40. RY*( 7) N 7 0.00000 0.76437 41. RY*( 8) N 7 0.00000 0.76597 42. RY*( 9) N 7 0.00000 2.25126 43. RY*( 10) N 7 0.00000 2.29890 44. RY*( 1) B 8 0.00100 0.54824 45. RY*( 2) B 8 0.00100 0.54824 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82441 48. RY*( 5) B 8 0.00000 3.51455 49. RY*( 6) B 8 0.00000 1.95199 50. RY*( 7) B 8 0.00000 1.63079 51. RY*( 8) B 8 0.00000 1.63810 52. RY*( 9) B 8 0.00000 1.94468 53. RY*( 10) B 8 0.00000 1.83579 54. BD*( 1) H 1 - B 8 0.00206 0.48687 55. BD*( 1) H 2 - B 8 0.00206 0.48687 56. BD*( 1) H 3 - B 8 0.00206 0.48687 57. BD*( 1) H 4 - N 7 0.00812 0.41799 58. BD*( 1) H 5 - N 7 0.00812 0.41799 59. BD*( 1) H 6 - N 7 0.00812 0.41799 60. BD*( 1) N 7 - B 8 0.00526 0.26754 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 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 --- -0.0615 -0.0457 -0.0067 21.6946 21.7004 40.6045 Low frequencies --- 266.0391 632.3710 640.1440 Diagonal vibrational polarizability: 2.5455211 2.5455388 5.0198803 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 -- 266.0228 632.3710 640.1438 Red. masses -- 1.0078 4.9952 1.0452 Frc consts -- 0.0420 1.1769 0.2523 IR Inten -- 0.0000 13.9872 3.5384 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.00 0.00 0.00 -0.03 -0.29 0.00 -0.11 0.46 2 1 -0.18 -0.32 0.00 -0.03 0.02 -0.29 -0.02 -0.14 -0.23 3 1 -0.18 0.32 0.00 0.03 0.02 -0.29 0.02 -0.14 -0.23 4 1 0.45 0.00 0.00 0.00 0.00 0.36 0.00 -0.17 0.59 5 1 -0.22 0.39 0.00 0.00 0.00 0.36 0.02 -0.20 -0.29 6 1 -0.22 -0.39 0.00 0.00 0.00 0.36 -0.02 -0.20 -0.29 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 -- 640.1443 1069.4822 1069.4837 Red. masses -- 1.0452 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5360 40.5361 40.5383 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.00 0.00 0.00 -0.04 0.63 0.17 0.00 0.00 2 1 0.12 0.02 -0.40 -0.06 -0.14 -0.31 0.07 0.06 -0.54 3 1 0.12 -0.02 0.40 0.06 -0.14 -0.31 0.07 -0.06 0.54 4 1 0.21 0.00 0.00 0.00 0.07 -0.45 -0.13 0.00 0.00 5 1 0.18 -0.02 0.51 -0.03 0.11 0.22 -0.08 0.03 -0.39 6 1 0.18 0.02 -0.51 0.03 0.11 0.22 -0.08 -0.03 0.39 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 -- 1196.7330 1203.6030 1203.6032 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9664 0.9055 0.9055 IR Inten -- 108.9944 3.4953 3.4960 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 2 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 3 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 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 -- 1330.1303 1676.6328 1676.6333 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2293 1.7482 1.7482 IR Inten -- 113.6241 27.5378 27.5380 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 4 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 5 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 6 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 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 -- 2470.3879 2530.4048 2530.4051 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2162 4.2162 IR Inten -- 67.2668 231.3412 231.3165 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.22 2 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 3 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 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 -- 3462.5097 3579.3847 3579.3850 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2545 8.2437 8.2437 IR Inten -- 2.5088 27.9237 27.9238 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 5 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 6 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 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 -- 24.56487 103.13222 103.13222 X 0.00000 -0.65760 0.75337 Y 0.00000 0.75337 0.65760 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52592 0.83983 0.83983 Rotational constants (GHZ): 73.46838 17.49930 17.49930 Zero-point vibrational energy 183970.5 (Joules/Mol) 43.97000 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.75 909.84 921.02 921.02 1538.74 (Kelvin) 1538.75 1721.83 1731.71 1731.71 1913.76 2412.30 2412.30 3554.33 3640.68 3640.68 4981.77 5149.93 5149.93 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.047612 Sum of electronic and zero-point Energies= -83.154619 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 57.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.602 6.040 3.090 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.125936D-21 -21.899849 -50.426265 Total V=0 0.213966D+11 10.330344 23.786497 Vib (Bot) 0.959691D-32 -32.017869 -73.723867 Vib (Bot) 1 0.727949D+00 -0.137899 -0.317525 Vib (V=0) 0.163051D+01 0.212324 0.488895 Vib (V=0) 1 0.138312D+01 0.140861 0.324345 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192875D+04 3.285277 7.564629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000098204 0.000056698 0.000045850 2 1 0.000000000 -0.000113397 0.000045850 3 1 -0.000098204 0.000056698 0.000045850 4 1 -0.000089941 -0.000051928 -0.000058410 5 1 0.000089941 -0.000051928 -0.000058410 6 1 0.000000000 0.000103855 -0.000058410 7 7 0.000000000 0.000000000 0.000083567 8 5 0.000000000 0.000000000 -0.000045888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113397 RMS 0.000063431 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 --- 0.05834 0.08909 0.08909 0.12363 0.14028 Eigenvalues --- 0.14028 0.19822 0.30436 0.50811 0.50811 Eigenvalues --- 0.61183 0.94698 0.94698 Angle between quadratic step and forces= 48.49 degrees. ClnCor: largest displacement from symmetrization is 2.13D-08 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 3. TrRot= 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91637 0.00010 0.00000 0.00040 0.00040 -1.91597 Y1 -1.10642 0.00006 0.00000 0.00023 0.00023 -1.10619 Z1 -2.34658 0.00005 0.00000 0.00058 0.00058 -2.34600 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.21284 -0.00011 0.00000 -0.00046 -0.00046 2.21238 Z2 -2.34658 0.00005 0.00000 0.00058 0.00058 -2.34600 X3 1.91637 -0.00010 0.00000 -0.00040 -0.00040 1.91597 Y3 -1.10642 0.00006 0.00000 0.00023 0.00023 -1.10619 Z3 -2.34658 0.00005 0.00000 0.00058 0.00058 -2.34600 X4 1.55597 -0.00009 0.00000 -0.00013 -0.00013 1.55585 Y4 0.89834 -0.00005 0.00000 -0.00007 -0.00007 0.89827 Z4 2.07263 -0.00006 0.00000 -0.00062 -0.00061 2.07202 X5 -1.55597 0.00009 0.00000 0.00013 0.00013 -1.55585 Y5 0.89834 -0.00005 0.00000 -0.00007 -0.00007 0.89827 Z5 2.07263 -0.00006 0.00000 -0.00062 -0.00061 2.07202 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -1.79668 0.00010 0.00000 0.00014 0.00014 -1.79654 Z6 2.07263 -0.00006 0.00000 -0.00062 -0.00061 2.07202 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 1.38189 0.00008 0.00000 -0.00022 -0.00022 1.38167 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 -1.77029 -0.00005 0.00000 0.00031 0.00032 -1.76998 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-1.784787D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RB3LYP|6-31G(d,p)|B1H6N1|BB1916|01 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3BH3 frequency and MOs||0,1|H,-1.0141011392,-0.5854915713,-1.241757 08|H,-0.0000000044,1.1709831334,-1.24175708|H,1.0141011436,-0.58549156 38,-1.24175708|H,0.8233847884,0.4753814328,1.09678947|H,-0.823384792,0 .4753814266,1.09678947|H,0.0000000036,-0.9507628611,1.09678947|N,0.,-0 .0000000006,0.73126522|B,0.,-0.0000000006,-0.93679878||Version=EM64W-G 09RevD.01|State=1-A1|HF=-83.2246901|RMSD=5.647e-009|RMSF=6.343e-005|Ze roPoint=0.0700707|Thermal=0.0739099|Dipole=0.,0.,2.1895039|DipoleDeriv =-0.3299984,-0.1301489,-0.0762654,-0.1301489,-0.1797155,-0.0440319,0.0 119736,0.006913,-0.196493,-0.1045787,0.0000029,0.0000007,0.0000155,-0. 4051477,0.0880367,0.0000004,-0.0138404,-0.1964758,-0.3299975,0.130161, 0.0762424,0.1301485,-0.1797289,-0.0440178,-0.0119859,0.0069206,-0.1964 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-0.00000026,0.19710686||-0.00009820,-0.00005670,-0.00004585,0.,0.00011 340,-0.00004585,0.00009820,-0.00005670,-0.00004585,0.00008994,0.000051 93,0.00005841,-0.00008994,0.00005193,0.00005841,0.,-0.00010386,0.00005 841,0.,0.,-0.00008357,0.,0.,0.00004589|||@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 01 17:37:20 2018.