Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7860. 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 25-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jgh116\2nd year\Computational Labs\MO Computational\2n dyearlab\JGH_H3NBH3_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; ------------------------------- H3BNH3 Optimisation + Frequency ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.17098 -1.24175 H 1.0141 -0.58549 -1.24175 H -1.0141 -0.58549 -1.24175 H 0. -0.95076 1.09679 H 0.82338 0.47538 1.09679 H -0.82338 0.47538 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 0.000000 1.170983 -1.241748 2 1 0 1.014101 -0.585491 -1.241748 3 1 0 -1.014101 -0.585491 -1.241748 4 1 0 0.000000 -0.950759 1.096792 5 1 0 0.823381 0.475379 1.096792 6 1 0 -0.823381 0.475379 1.096792 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936798 --------------------------------------------------------------------- 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 3.157619 2.574994 2.574994 0.000000 5 H 2.574994 2.574994 3.157619 1.646763 0.000000 6 H 2.574994 3.157619 2.574994 1.646763 1.646763 7 N 2.294337 2.294337 2.294337 1.018603 1.018603 8 B 1.210039 1.210039 1.210039 2.244868 2.244868 6 7 8 6 H 0.000000 7 N 1.018603 0.000000 8 B 2.244868 1.668063 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 -1.241748 2 1 0 -1.014101 0.585491 -1.241748 3 1 0 1.014101 0.585491 -1.241748 4 1 0 0.000000 0.950759 1.096792 5 1 0 -0.823381 -0.475379 1.096792 6 1 0 0.823381 -0.475379 1.096792 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936798 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686578 17.4993449 17.4993449 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 40.4350361752 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) = -83.2246901249 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= 2.22D-15 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 -- 0.02812 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 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88738 0.95655 0.95655 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 -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16339 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 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 0.43480 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 0.04742 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.04742 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 0.02812 1 1 H 1S -0.10019 0.13724 0.00000 -0.27187 0.01760 2 2S -0.07595 0.14668 0.00000 -0.31811 -0.10497 3 3PX 0.00000 0.00000 0.00542 0.00000 0.00000 4 3PY -0.00732 0.00599 0.00000 -0.00558 0.00167 5 3PZ -0.00295 -0.00065 0.00000 -0.00495 -0.00460 6 2 H 1S -0.10019 0.13724 -0.23544 0.13593 0.01760 7 2S -0.07595 0.14668 -0.27549 0.15906 -0.10497 8 3PX -0.00634 0.00519 -0.00283 0.00477 0.00144 9 3PY 0.00366 -0.00299 0.00477 0.00267 -0.00083 10 3PZ -0.00295 -0.00065 -0.00429 0.00248 -0.00460 11 3 H 1S -0.10019 0.13724 0.23544 0.13593 0.01760 12 2S -0.07595 0.14668 0.27549 0.15906 -0.10497 13 3PX 0.00634 -0.00519 -0.00283 -0.00477 -0.00144 14 3PY 0.00366 -0.00299 -0.00477 0.00267 -0.00083 15 3PZ -0.00295 -0.00065 0.00429 0.00248 -0.00460 16 4 H 1S 0.06601 0.04112 0.00000 -0.06625 -0.06482 17 2S 0.03295 0.06123 0.00000 -0.06972 -0.84307 18 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 19 3PY -0.00612 -0.00294 0.00000 0.00110 -0.01190 20 3PZ 0.00819 0.00995 0.00000 -0.00226 -0.00242 21 5 H 1S 0.06601 0.04112 0.05738 0.03313 -0.06482 22 2S 0.03295 0.06123 0.06038 0.03486 -0.84307 23 3PX 0.00530 0.00254 0.00039 0.00122 0.01031 24 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 25 3PZ 0.00819 0.00995 0.00196 0.00113 -0.00242 26 6 H 1S 0.06601 0.04112 -0.05738 0.03313 -0.06482 27 2S 0.03295 0.06123 -0.06038 0.03486 -0.84307 28 3PX -0.00530 -0.00254 0.00039 -0.00122 -0.01031 29 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 30 3PZ 0.00819 0.00995 -0.00196 0.00113 -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 -0.07188 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.07188 0.00000 35 2PZ 0.39115 0.38006 0.00000 0.00000 0.16052 36 3S -0.05279 -0.22895 0.00000 0.00000 1.77328 37 3PX 0.00000 0.00000 -0.02332 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.02332 0.00000 39 3PZ 0.24652 0.25603 0.00000 0.00000 0.30134 40 4XX 0.00144 -0.00033 0.00000 0.00554 -0.04114 41 4YY 0.00144 -0.00033 0.00000 -0.00554 -0.04114 42 4ZZ -0.00291 0.01054 0.00000 0.00000 -0.02853 43 4XY 0.00000 0.00000 0.00640 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01586 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 0.37435 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.37435 0.00000 50 2PZ -0.07408 -0.23494 0.00000 0.00000 -0.11811 51 3S -0.15364 0.13997 0.00000 0.00000 0.21158 52 3PX 0.00000 0.00000 0.15727 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.15727 0.00000 54 3PZ -0.01271 -0.04996 0.00000 0.00000 -0.22366 55 4XX 0.00312 0.01772 0.00000 0.02099 -0.00123 56 4YY 0.00312 0.01772 0.00000 -0.02099 -0.00123 57 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 58 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00596 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 0.31444 0.00000 1.89444 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 0.31444 1.64063 -0.94722 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 0.31444 -1.64063 -0.94722 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 1.57184 0.00000 -0.43321 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 -0.43321 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 -0.43321 -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 -0.17941 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 0.00206 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 0.00657 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 0.00979 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 0.28478 49 2PY 0.00000 0.00000 0.00000 0.28478 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 0.60233 49 2PY 0.60233 50 2PZ 0.31530 51 3S 0.33511 52 3PX 0.25531 53 3PY 0.25531 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 0.766730 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766730 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766730 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418969 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418969 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418969 7 N -0.027545 -0.027545 -0.027545 0.338484 0.338484 0.338484 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 0.338484 -0.017535 5 H 0.338484 -0.017535 6 H 0.338484 -0.017535 7 N 6.475932 0.182852 8 B 0.182852 3.582050 Mulliken charges: 1 1 H -0.116969 2 H -0.116969 3 H -0.116969 4 H 0.302275 5 H 0.302275 6 H 0.302275 7 N -0.591599 8 B 0.035684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315225 8 B -0.315225 APT charges: 1 1 H -0.235402 2 H -0.235400 3 H -0.235400 4 H 0.180580 5 H 0.180584 6 H 0.180584 7 N -0.363323 8 B 0.527765 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178425 8 B -0.178438 Electronic spatial extent (au): = 117.9531 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= 0.1777 YY= 0.1777 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= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.2962 ZZZZ= -106.7226 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5233 YYZZ= -23.5233 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043503617521D+01 E-N=-2.729566493828D+02 KE= 8.236639898054D+01 Symmetry A' KE= 7.822410982920D+01 Symmetry A" KE= 4.142289151345D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413431 21.956809 2 (A1)--O -6.674652 10.799454 3 (A1)--O -0.947390 1.854139 4 (E)--O -0.547841 1.347938 5 (E)--O -0.547841 1.347938 6 (A1)--O -0.503768 1.216546 7 (A1)--O -0.346818 1.213963 8 (E)--O -0.266989 0.723206 9 (E)--O -0.266989 0.723206 10 (A1)--V 0.028116 1.063502 11 (E)--V 0.105802 1.056156 12 (E)--V 0.105802 1.056156 13 (A1)--V 0.185680 1.078844 14 (E)--V 0.220637 0.666557 15 (E)--V 0.220637 0.666557 16 (A1)--V 0.249558 1.207397 17 (E)--V 0.455005 1.389700 18 (E)--V 0.455005 1.389700 19 (A1)--V 0.478557 1.641493 20 (E)--V 0.652938 1.724203 21 (E)--V 0.652938 1.724203 22 (A1)--V 0.668621 2.061007 23 (A1)--V 0.788718 2.228203 24 (E)--V 0.801332 2.818011 25 (E)--V 0.801332 2.818011 26 (A1)--V 0.887375 2.302762 27 (E)--V 0.956546 2.076314 28 (E)--V 0.956546 2.076314 29 (A1)--V 0.999421 2.325139 30 (E)--V 1.184979 2.115828 31 (E)--V 1.184979 2.115828 32 (A1)--V 1.441473 2.589151 33 (E)--V 1.549011 2.505687 34 (E)--V 1.549011 2.505687 35 (A1)--V 1.660685 2.851518 36 (E)--V 1.760703 2.729966 37 (E)--V 1.760703 2.729966 38 (A2)--V 2.005152 2.906544 39 (A2)--V 2.086578 2.772312 40 (E)--V 2.180920 3.442019 41 (E)--V 2.180920 3.442019 42 (E)--V 2.270288 3.109387 43 (E)--V 2.270288 3.109387 44 (A1)--V 2.294353 3.614714 45 (E)--V 2.443097 3.301698 46 (E)--V 2.443097 3.301698 47 (A1)--V 2.447989 3.174359 48 (E)--V 2.691522 3.490054 49 (E)--V 2.691522 3.490054 50 (A1)--V 2.724465 3.721894 51 (E)--V 2.906420 3.974059 52 (E)--V 2.906420 3.974059 53 (A1)--V 3.040193 4.391613 54 (A1)--V 3.163388 5.630190 55 (E)--V 3.218767 4.592805 56 (E)--V 3.218767 4.592805 57 (E)--V 3.401673 5.212722 58 (E)--V 3.401673 5.212722 59 (A1)--V 3.637074 7.738860 60 (A1)--V 4.113347 9.217323 Total kinetic energy from orbitals= 8.236639898054D+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: H3BNH3 Optimisation + Frequency 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 2.90375 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 2.37499 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 2.37499 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 2.37499 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) 1.44429 -0.27996 36 N 7 px Ryd( 3p) 0.00046 0.76247 37 N 7 py Val( 2p) 1.44429 -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 0.79996 41 N 7 dxy Ryd( 3d) 0.00029 2.38733 42 N 7 dxz Ryd( 3d) 0.00111 2.16250 43 N 7 dyz Ryd( 3d) 0.00111 2.16250 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 0.04280 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 1.98434 57 B 8 dxz Ryd( 3d) 0.00008 1.70339 58 B 8 dyz Ryd( 3d) 0.00008 1.70339 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98434 60 B 8 dz2 Ryd( 3d) 0.00143 1.93878 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 0.03581 ( 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%)p50.96( 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%)p50.96( 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%)p50.96( 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 0.83238 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 0.83238 15. RY*( 2) H 2 0.00001 2.76260 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 0.83238 19. RY*( 2) H 3 0.00001 2.76260 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 0.71998 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15138 25. RY*( 4) H 4 0.00001 2.96012 26. RY*( 1) H 5 0.00119 0.71998 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15138 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.71998 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15138 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28892 36. RY*( 3) N 7 0.00032 2.28892 37. RY*( 4) N 7 0.00003 0.95481 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 1.95200 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 1.83580 54. BD*( 1) H 1 - B 8 0.00206 0.48688 55. BD*( 1) H 2 - B 8 0.00206 0.48688 56. BD*( 1) H 3 - B 8 0.00206 0.48688 57. BD*( 1) H 4 - N 7 0.00812 0.41800 58. BD*( 1) H 5 - N 7 0.00812 0.41800 59. BD*( 1) H 6 - N 7 0.00812 0.41800 60. BD*( 1) N 7 - B 8 0.00526 0.26754 ------------------------------- Total Lewis 17.95499 ( 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 --- -0.0618 -0.0458 -0.0065 21.6077 21.6136 40.3575 Low frequencies --- 265.9921 632.3727 640.1263 Diagonal vibrational polarizability: 2.5455615 2.5455792 5.0198882 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 -- 265.9763 632.3727 640.1261 Red. masses -- 1.0078 4.9953 1.0452 Frc consts -- 0.0420 1.1769 0.2523 IR Inten -- 0.0000 13.9876 3.5389 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 -- 640.1266 1069.4784 1069.4799 Red. masses -- 1.0452 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5365 40.5365 40.5387 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 -- 1196.7304 1203.6007 1203.6009 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9664 0.9055 0.9055 IR Inten -- 108.9944 3.4952 3.4959 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 -- 1330.1283 1676.6302 1676.6307 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2293 1.7482 1.7482 IR Inten -- 113.6227 27.5376 27.5378 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 -- 2470.4012 2530.4212 2530.4216 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2163 4.2163 IR Inten -- 67.2655 231.3400 231.3154 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 -- 3462.5416 3579.4154 3579.4157 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2546 8.2439 8.2439 IR Inten -- 2.5087 27.9229 27.9230 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 -- 24.56478 103.13193 103.13193 X 0.00000 0.87463 -0.48479 Y 0.00000 0.48479 0.87463 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52594 0.83984 0.83984 Rotational constants (GHZ): 73.46866 17.49934 17.49934 Zero-point vibrational energy 183970.7 (Joules/Mol) 43.97005 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.68 909.84 921.00 921.00 1538.74 (Kelvin) 1538.74 1721.83 1731.71 1731.71 1913.76 2412.29 2412.29 3554.35 3640.71 3640.71 4981.82 5149.97 5149.97 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 57.337 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 3.091 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.125936D-21 -21.899849 -50.426266 Total V=0 0.213985D+11 10.330383 23.786586 Vib (Bot) 0.959694D-32 -32.017867 -73.723864 Vib (Bot) 1 0.728093D+00 -0.137813 -0.317327 Vib (V=0) 0.163067D+01 0.212365 0.488989 Vib (V=0) 1 0.138324D+01 0.140899 0.324431 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192874D+04 3.285275 7.564625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000112597 0.000044913 2 1 -0.000097512 0.000056299 0.000044913 3 1 0.000097512 0.000056299 0.000044913 4 1 0.000000000 0.000101334 -0.000058002 5 1 -0.000087758 -0.000050667 -0.000058002 6 1 0.000087758 -0.000050667 -0.000058002 7 7 0.000000000 0.000000000 0.000083260 8 5 0.000000000 0.000000000 -0.000043996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112597 RMS 0.000062534 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 --- 0.61184 0.94700 0.94700 Angle between quadratic step and forces= 48.47 degrees. ClnCor: largest displacement from symmetrization is 2.12D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 2. TrRot= 0.000000 0.000000 0.000004 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 2.21284 -0.00011 0.00000 -0.00046 -0.00046 2.21238 Z1 -2.34656 0.00004 0.00000 0.00057 0.00058 -2.34599 X2 1.91637 -0.00010 0.00000 -0.00040 -0.00040 1.91597 Y2 -1.10642 0.00006 0.00000 0.00023 0.00023 -1.10619 Z2 -2.34656 0.00004 0.00000 0.00057 0.00058 -2.34599 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 -2.34656 0.00004 0.00000 0.00057 0.00058 -2.34599 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -1.79667 0.00010 0.00000 0.00014 0.00014 -1.79654 Z4 2.07264 -0.00006 0.00000 -0.00062 -0.00061 2.07203 X5 1.55597 -0.00009 0.00000 -0.00012 -0.00012 1.55585 Y5 0.89834 -0.00005 0.00000 -0.00007 -0.00007 0.89827 Z5 2.07264 -0.00006 0.00000 -0.00062 -0.00061 2.07203 X6 -1.55597 0.00009 0.00000 0.00012 0.00012 -1.55585 Y6 0.89834 -0.00005 0.00000 -0.00007 -0.00007 0.89827 Z6 2.07264 -0.00006 0.00000 -0.00062 -0.00061 2.07203 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 -0.00021 1.38168 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 -0.00004 0.00000 0.00032 0.00032 -1.76997 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000612 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-1.745978D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JGH116|25 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |H3BNH3 Optimisation + Frequency||0,1|H,-0.0000000024,1.17098278,-1.24 174804|H,1.0141008361,-0.5854913879,-1.24174804|H,-1.0141008337,-0.585 4913921,-1.24174804|H,0.000000002,-0.9507588,1.09679234|H,0.8233812727 ,0.4753794017,1.09679234|H,-0.8233812747,0.4753793983,1.09679234|N,0., 0.,0.73126517|B,0.,0.,-0.93679783||Version=EM64W-G09RevD.01|State=1-A1 |HF=-83.2246901|RMSD=5.646e-009|RMSF=6.253e-005|ZeroPoint=0.0700707|Th ermal=0.0739101|Dipole=0.,0.,2.1894987|DipoleDeriv=-0.1045743,0.,0.,0. ,-0.4051389,0.0880634,0.,-0.0138281,-0.1964926,-0.3300127,0.1301387,0. 0762414,0.1301513,-0.179713,-0.0440188,-0.0119883,0.0069209,-0.1964753 ,-0.3300127,-0.1301387,-0.0762414,-0.1301513,-0.179713,-0.0440188,0.01 19883,0.0069209,-0.1964753,0.2038042,0.,0.,0.,0.1719079,0.0372322,0.,0 .0605636,0.166027,0.1798821,-0.0138102,-0.032242,-0.0138099,0.195831,- 0.0186136,-0.0524399,-0.0302767,0.16604,0.1798821,0.0138102,0.032242,0 .0138099,0.195831,-0.0186136,0.0524399,-0.0302767,0.16604,-0.1986116,0 .,0.,0.,-0.1986487,-0.0000123,0.,0.0000203,-0.6927084,0.3996728,0.,0., 0.,0.399637,-0.000049,0.,-0.0000684,0.7839843|Polar=24.1103588,0.,24.1 096506,0.,-0.0004386,22.9537322|PG=C03V [C3(B1N1),3SGV(H2)]|NImag=0||0 .03140412,0.,0.20893210,0.,-0.04801724,0.05021909,0.00204492,0.0009178 6,-0.00052878,0.16455010,0.01632629,-0.00791100,-0.00552825,-0.0768718 7,0.07578611,-0.00505200,0.00230619,0.00436697,-0.04158415,0.02400862, 0.05021909,0.00204492,-0.00091786,0.00052878,-0.01288895,-0.00770422,- 0.00452322,0.16455010,-0.01632629,-0.00791100,-0.00552825,0.00770422,0 .00702287,0.00322206,0.07687187,0.07578611,0.00505200,0.00230619,0.004 36697,0.00452322,0.00322206,0.00436697,0.04158415,0.02400862,0.0502190 9,0.00081802,0.,0.,-0.00062034,0.00008924,0.00000218,-0.00062034,-0.00 008924,-0.00000218,0.05922751,0.,0.00165453,-0.00002856,-0.00007818,-0 .00000845,-0.00066047,0.00007818,-0.00000845,-0.00066047,0.,0.40261871 ,0.,-0.00131835,-0.00667788,0.00042358,-0.00106302,0.00191975,-0.00042 358,-0.00106302,0.00191975,0.,-0.12829762,0.08775405,-0.00015664,0.000 34590,0.00057090,-0.00016621,0.00018401,0.00057308,0.00144540,0.000362 22,0.00002473,0.00221288,0.00281952,0.00036054,0.31677091,0.00017848,- 0.00047216,0.00033212,0.00035143,-0.00046258,0.00032835,0.00036222,0.0 0102715,0.00001428,-0.03194785,-0.01460436,-0.01583245,0.14869275,0.14 507531,0.00070881,0.00089834,0.00191975,0.00113239,0.00016468,0.001919 75,0.00114173,0.00065918,-0.00667788,0.01389158,0.00760399,0.00305989, 0.11110900,0.06414881,0.08775405,-0.00015664,-0.00034590,-0.00057090,0 .00144540,-0.00036222,-0.00002473,-0.00016621,-0.00018401,-0.00057308, 0.00221288,-0.00281952,-0.00036054,-0.02301299,0.01738369,0.01353104,0 .31677091,-0.00017848,-0.00047216,0.00033212,-0.00036222,0.00102715,0. 00001428,-0.00035143,-0.00046258,0.00032835,0.03194785,-0.01460436,-0. 01583245,-0.01738369,0.01062151,0.00822846,-0.14869275,0.14507531,-0.0 0070881,0.00089834,0.00191975,-0.00114173,0.00065918,-0.00667788,-0.00 113239,0.00016468,0.00191975,-0.01389158,0.00760399,0.00305989,-0.0135 3104,0.00822846,0.00305989,-0.11110900,0.06414881,0.08775405,0.0004222 1,0.,0.,0.00038598,0.00002125,0.02205352,0.00038598,-0.00002125,-0.022 05352,-0.06395542,0.,0.,-0.29875451,-0.13556139,-0.12138050,-0.2987545 1,0.13556139,0.12138050,0.71364161,0.,0.00037333,0.02546491,0.00002163 ,0.00041001,-0.01273283,-0.00002163,0.00041001,-0.01273283,0.,-0.37702 021,0.14015859,-0.13556108,-0.14222190,-0.07007901,0.13556108,-0.14222 190,-0.07007901,0.,0.71364066,0.,0.00156288,-0.01413310,0.00135241,-0. 00078053,-0.01413359,-0.00135241,-0.00078053,-0.01413359,0.,0.11174227 ,-0.08618449,-0.09677140,-0.05587090,-0.08618443,0.09677140,-0.0558709 0,-0.08618443,0.,-0.00000243,0.35756692,-0.03642110,0.,0.,-0.15475017, 0.06831759,0.02855495,-0.15475017,-0.06831759,-0.02855495,0.00072523,0 .,0.,0.00166072,0.00054014,-0.02013373,0.00166072,-0.00054014,0.020133 73,-0.05337122,0.,0.,0.39524503,0.,-0.19419347,0.03297298,0.06831765,- 0.07586422,-0.01648607,-0.06831765,-0.07586422,-0.01648607,0.,0.001972 21,0.02324859,0.00054010,0.00103703,-0.01162431,-0.00054010,0.00103703 ,-0.01162431,0.,-0.05336947,-0.00000215,0.,0.39524503,0.,0.04136257,-0 .04198130,0.03582281,-0.02068206,-0.04198051,-0.03582281,-0.02068206,- 0.04198051,0.,0.00269729,-0.00485119,-0.00233587,-0.00134868,-0.004850 85,0.00233587,-0.00134868,-0.00485085,0.,0.00000275,-0.05661244,0.,0.0 0000052,0.19710537||0.,0.00011260,-0.00004491,0.00009751,-0.00005630,- 0.00004491,-0.00009751,-0.00005630,-0.00004491,0.,-0.00010133,0.000058 00,0.00008776,0.00005067,0.00005800,-0.00008776,0.00005067,0.00005800, 0.,0.,-0.00008326,0.,0.,0.00004400|||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 25 12:36:54 2018.