Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4676. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 08-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl6217\Desktop\zyl_nh3bh3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------ BH3NH3 frequency and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -1.17082 -1.2414 H -1.01396 0.58541 -1.2414 H 1.01396 0.58541 -1.2414 H 0. 0.9506 1.09695 H -0.82324 -0.4753 1.09695 H 0.82324 -0.4753 1.09695 B 0. 0. -0.93721 N 0. 0. 0.73134 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 -1.170817 -1.241397 2 1 0 -1.013957 0.585409 -1.241397 3 1 0 1.013957 0.585409 -1.241397 4 1 0 0.000000 0.950596 1.096950 5 1 0 -0.823240 -0.475298 1.096950 6 1 0 0.823240 -0.475298 1.096950 7 5 0 0.000000 0.000000 -0.937208 8 7 0 0.000000 0.000000 0.731340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027915 0.000000 3 H 2.027915 2.027915 0.000000 4 H 3.157255 2.574750 2.574750 0.000000 5 H 2.574750 2.574750 3.157255 1.646480 0.000000 6 H 2.574750 3.157255 2.574750 1.646480 1.646480 7 B 1.209687 1.209687 1.209687 2.245313 2.245313 8 N 2.294015 2.294015 2.294015 1.018481 1.018481 6 7 8 6 H 0.000000 7 B 2.245313 0.000000 8 N 1.018481 1.668548 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 -1.170817 -1.241397 2 1 0 -1.013957 0.585409 -1.241397 3 1 0 1.013957 0.585409 -1.241397 4 1 0 0.000000 0.950596 1.096950 5 1 0 -0.823240 -0.475298 1.096950 6 1 0 0.823240 -0.475298 1.096950 7 5 0 0.000000 0.000000 -0.937208 8 7 0 0.000000 0.000000 0.731340 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4911956 17.4949300 17.4949300 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 40.4354571649 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) = -83.2246901079 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= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.65D-09 3.37D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.72D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.40D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18554 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24962 0.45491 0.45491 0.47859 Alpha virt. eigenvalues -- 0.65287 0.65287 0.66872 0.78882 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88741 0.95673 0.95673 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44150 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76083 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18126 2.18126 2.27047 2.27047 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44766 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72493 2.90672 2.90672 3.04093 3.16375 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40208 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11343 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 1 1 H 1S 0.00004 -0.00063 0.00783 -0.02019 0.00000 2 2S 0.00008 0.00507 0.00792 -0.01935 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00091 4 3PY 0.00001 0.00030 0.00134 -0.00044 0.00000 5 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 6 2 H 1S 0.00004 -0.00063 0.00783 0.01010 -0.01749 7 2S 0.00008 0.00507 0.00792 0.00967 -0.01675 8 3PX 0.00001 0.00026 0.00116 0.00059 -0.00011 9 3PY -0.00001 -0.00015 -0.00067 0.00057 0.00059 10 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 11 3 H 1S 0.00004 -0.00063 0.00783 0.01010 0.01749 12 2S 0.00008 0.00507 0.00792 0.00967 0.01675 13 3PX -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 14 3PY -0.00001 -0.00015 -0.00067 0.00057 -0.00059 15 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 16 4 H 1S 0.00022 0.00012 0.13834 0.27404 0.00000 17 2S -0.00040 0.00134 0.01202 0.15461 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.01218 19 3PY 0.00008 -0.00013 -0.01847 -0.00935 0.00000 20 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 21 5 H 1S 0.00022 0.00012 0.13834 -0.13702 -0.23733 22 2S -0.00040 0.00134 0.01202 -0.07730 -0.13389 23 3PX -0.00007 0.00011 0.01599 -0.00932 -0.00397 24 3PY -0.00004 0.00007 0.00923 0.00680 -0.00932 25 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00567 26 6 H 1S 0.00022 0.00012 0.13834 -0.13702 0.23733 27 2S -0.00040 0.00134 0.01202 -0.07730 0.13389 28 3PX 0.00007 -0.00011 -0.01599 0.00932 -0.00397 29 3PY -0.00004 0.00007 0.00923 0.00680 0.00932 30 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00567 31 7 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 32 2S -0.00017 0.05631 0.03779 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.04739 34 2PY 0.00000 0.00000 0.00000 0.04739 0.00000 35 2PZ 0.00021 0.00146 0.04145 0.00000 0.00000 36 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 -0.00180 38 3PY 0.00000 0.00000 0.00000 -0.00180 0.00000 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00342 0.00079 0.00000 41 4YY 0.00000 -0.00921 -0.00342 -0.00079 0.00000 42 4ZZ 0.00046 -0.00924 0.01342 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00729 45 4YZ 0.00000 0.00000 0.00000 0.00729 0.00000 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42798 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.49483 49 2PY 0.00000 0.00000 0.00000 0.49483 0.00000 50 2PZ 0.00085 0.00036 0.06404 0.00000 0.00000 51 3S 0.00450 0.00153 0.43477 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.25308 53 3PY 0.00000 0.00000 0.00000 0.25308 0.00000 54 3PZ -0.00033 -0.00171 0.02087 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00880 -0.01243 0.00000 56 4YY -0.00828 -0.00020 -0.00880 0.01243 0.00000 57 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.01435 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01947 60 4YZ 0.00000 0.00000 0.00000 0.01947 0.00000 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 0.02817 1 1 H 1S -0.10031 0.13718 -0.27190 0.00000 0.01757 2 2S -0.07604 0.14660 -0.31807 0.00000 -0.10514 3 3PX 0.00000 0.00000 0.00000 0.00543 0.00000 4 3PY -0.00732 0.00599 -0.00559 0.00000 0.00167 5 3PZ -0.00295 -0.00066 -0.00495 0.00000 -0.00460 6 2 H 1S -0.10031 0.13718 0.13595 -0.23547 0.01757 7 2S -0.07604 0.14660 0.15904 -0.27546 -0.10514 8 3PX -0.00634 0.00518 0.00477 -0.00284 0.00144 9 3PY 0.00366 -0.00299 0.00267 0.00477 -0.00083 10 3PZ -0.00295 -0.00066 0.00247 -0.00428 -0.00460 11 3 H 1S -0.10031 0.13718 0.13595 0.23547 0.01757 12 2S -0.07604 0.14660 0.15904 0.27546 -0.10514 13 3PX 0.00634 -0.00518 -0.00477 -0.00284 -0.00144 14 3PY 0.00366 -0.00299 0.00267 -0.00477 -0.00083 15 3PZ -0.00295 -0.00066 0.00247 0.00428 -0.00460 16 4 H 1S 0.06597 0.04115 -0.06623 0.00000 -0.06475 17 2S 0.03291 0.06126 -0.06967 0.00000 -0.84312 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 0.00996 -0.00226 0.00000 -0.00242 21 5 H 1S 0.06597 0.04115 0.03312 0.05736 -0.06475 22 2S 0.03291 0.06126 0.03484 0.06034 -0.84312 23 3PX 0.00530 0.00255 0.00122 0.00039 0.01031 24 3PY 0.00306 0.00147 -0.00102 0.00122 0.00595 25 3PZ 0.00819 0.00996 0.00113 0.00195 -0.00242 26 6 H 1S 0.06597 0.04115 0.03312 -0.05736 -0.06475 27 2S 0.03291 0.06126 0.03484 -0.06034 -0.84312 28 3PX -0.00530 -0.00255 -0.00122 0.00039 -0.01031 29 3PY 0.00306 0.00147 -0.00102 -0.00122 0.00595 30 3PZ 0.00819 0.00996 0.00113 -0.00195 -0.00242 31 7 B 1S 0.16048 -0.09549 0.00000 0.00000 -0.01379 32 2S -0.24189 0.16415 0.00000 0.00000 0.01918 33 2PX 0.00000 0.00000 0.00000 0.37443 0.00000 34 2PY 0.00000 0.00000 0.37443 0.00000 0.00000 35 2PZ -0.07393 -0.23481 0.00000 0.00000 -0.11824 36 3S -0.15363 0.13987 0.00000 0.00000 0.21197 37 3PX 0.00000 0.00000 0.00000 0.15714 0.00000 38 3PY 0.00000 0.00000 0.15714 0.00000 0.00000 39 3PZ -0.01269 -0.05004 0.00000 0.00000 -0.22379 40 4XX 0.00310 0.01771 0.02100 0.00000 -0.00123 41 4YY 0.00310 0.01771 -0.02100 0.00000 -0.00123 42 4ZZ -0.01025 -0.03164 0.00000 0.00000 -0.00570 43 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00595 0.00000 45 4YZ 0.00000 0.00000 -0.00595 0.00000 0.00000 46 8 N 1S 0.01264 0.05037 0.00000 0.00000 -0.13142 47 2S -0.02580 -0.12074 0.00000 0.00000 0.19933 48 2PX 0.00000 0.00000 0.00000 -0.07189 0.00000 49 2PY 0.00000 0.00000 -0.07189 0.00000 0.00000 50 2PZ 0.39085 0.38035 0.00000 0.00000 0.16042 51 3S -0.05286 -0.22915 0.00000 0.00000 1.77354 52 3PX 0.00000 0.00000 0.00000 -0.02330 0.00000 53 3PY 0.00000 0.00000 -0.02330 0.00000 0.00000 54 3PZ 0.24639 0.25629 0.00000 0.00000 0.30136 55 4XX 0.00143 -0.00034 0.00554 0.00000 -0.04114 56 4YY 0.00143 -0.00034 -0.00554 0.00000 -0.04114 57 4ZZ -0.00290 0.01056 0.00000 0.00000 -0.02856 58 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.01586 0.00000 60 4YZ 0.00000 0.00000 -0.01586 0.00000 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10589 0.10589 0.18554 0.22071 0.22071 1 1 H 1S 0.00000 -0.00724 0.04537 0.00000 0.10412 2 2S 0.00000 0.02773 0.31367 0.00000 1.89580 3 3PX -0.00215 0.00000 0.00000 0.01726 0.00000 4 3PY 0.00000 0.00041 -0.00390 0.00000 -0.00003 5 3PZ 0.00000 0.00358 0.01321 0.00000 -0.00016 6 2 H 1S 0.00627 0.00362 0.04537 0.09017 -0.05206 7 2S -0.02401 -0.01386 0.31367 1.64181 -0.94790 8 3PX -0.00085 0.00075 -0.00338 0.00429 0.00749 9 3PY -0.00075 0.00172 0.00195 0.00749 0.01294 10 3PZ -0.00310 -0.00179 0.01321 -0.00014 0.00008 11 3 H 1S -0.00627 0.00362 0.04537 -0.09017 -0.05206 12 2S 0.02401 -0.01386 0.31367 -1.64181 -0.94790 13 3PX -0.00085 -0.00075 0.00338 0.00429 -0.00749 14 3PY 0.00075 0.00172 0.00195 -0.00749 0.01294 15 3PZ 0.00310 -0.00179 0.01321 0.00014 0.00008 16 4 H 1S 0.00000 0.13869 -0.04228 0.00000 -0.05433 17 2S 0.00000 1.57222 -0.43327 0.00000 -0.10384 18 3PX 0.00816 0.00000 0.00000 -0.00143 0.00000 19 3PY 0.00000 0.00462 -0.00205 0.00000 -0.00099 20 3PZ 0.00000 0.00571 0.00400 0.00000 -0.01847 21 5 H 1S 0.12011 -0.06935 -0.04228 0.04705 0.02716 22 2S 1.36158 -0.78611 -0.43327 0.08993 0.05192 23 3PX -0.00142 0.00553 0.00178 -0.00110 0.00019 24 3PY -0.00553 -0.00497 0.00103 0.00019 -0.00132 25 3PZ 0.00494 -0.00285 0.00400 0.01600 0.00923 26 6 H 1S -0.12011 -0.06935 -0.04228 -0.04705 0.02716 27 2S -1.36158 -0.78611 -0.43327 -0.08993 0.05192 28 3PX -0.00142 -0.00553 -0.00178 -0.00110 -0.00019 29 3PY 0.00553 -0.00497 0.00103 -0.00019 -0.00132 30 3PZ -0.00494 -0.00285 0.00400 -0.01600 0.00923 31 7 B 1S 0.00000 0.00000 -0.03316 0.00000 0.00000 32 2S 0.00000 0.00000 0.02384 0.00000 0.00000 33 2PX 0.03236 0.00000 0.00000 0.30264 0.00000 34 2PY 0.00000 -0.03236 0.00000 0.00000 0.30264 35 2PZ 0.00000 0.00000 0.36114 0.00000 0.00000 36 3S 0.00000 0.00000 0.16975 0.00000 0.00000 37 3PX -0.14093 0.00000 0.00000 1.89467 0.00000 38 3PY 0.00000 0.14093 0.00000 0.00000 1.89467 39 3PZ 0.00000 0.00000 1.36138 0.00000 0.00000 40 4XX 0.00000 -0.00413 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0.00029 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00026 -0.00009 -0.00006 47 2S 0.02710 -0.00263 0.00331 0.00110 0.00084 48 2PX 0.06367 0.02224 0.00079 0.00188 0.00082 49 2PY 0.02122 0.00741 0.00188 0.00022 0.00027 50 2PZ 0.01170 0.00517 0.00125 0.00042 0.00105 51 3S 0.03828 -0.01482 0.00210 0.00070 0.00077 52 3PX 0.05492 0.03068 -0.00007 0.00057 0.00026 53 3PY 0.01831 0.01023 0.00057 0.00060 0.00009 54 3PZ 0.01179 0.00929 0.00042 0.00014 0.00178 55 4XX 0.00057 0.00092 0.00000 -0.00009 -0.00001 56 4YY -0.00135 -0.00097 -0.00012 0.00000 -0.00002 57 4ZZ -0.00032 0.00036 -0.00004 -0.00001 0.00001 58 4XY 0.00182 0.00023 0.00002 -0.00002 0.00002 59 4XZ 0.00205 0.00027 0.00003 0.00006 -0.00002 60 4YZ 0.00068 0.00009 0.00006 0.00001 -0.00001 31 32 33 34 35 31 7 B 1S 2.04323 32 2S 0.00018 0.18011 33 2PX 0.00000 0.00000 0.28488 34 2PY 0.00000 0.00000 0.00000 0.28488 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12465 36 3S -0.02516 0.09819 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07328 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07328 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01534 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00394 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 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00094 47 2S -0.00001 0.00049 0.00000 0.00000 0.01633 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 -0.00022 0.00726 0.00000 0.00000 0.04445 51 3S 0.00025 -0.00445 0.00000 0.00000 0.04499 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00134 0.00000 54 3PZ -0.00272 0.01603 0.00000 0.00000 0.05583 55 4XX 0.00000 -0.00010 0.00000 0.00000 -0.00009 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00009 57 4ZZ -0.00005 0.00089 0.00000 0.00000 -0.00162 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00100 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00100 0.00000 36 37 38 39 40 36 3S 0.08847 37 3PX 0.00000 0.04940 38 3PY 0.00000 0.00000 0.04940 39 3PZ 0.00000 0.00000 0.00000 0.00551 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00363 0.00000 0.00000 0.00000 -0.00037 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 N 1S 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00895 0.00000 0.00000 0.00189 -0.00015 48 2PX 0.00000 -0.00274 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00274 0.00000 0.00000 50 2PZ 0.00205 0.00000 0.00000 0.00658 -0.00049 51 3S -0.02820 0.00000 0.00000 0.00982 -0.00169 52 3PX 0.00000 -0.00345 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00345 0.00000 0.00000 54 3PZ 0.00223 0.00000 0.00000 0.00781 -0.00333 55 4XX -0.00003 0.00000 0.00000 0.00006 0.00001 56 4YY -0.00003 0.00000 0.00000 0.00006 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00051 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00051 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00274 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00359 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00060 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00060 50 2PZ -0.00049 0.00743 0.00000 0.00000 0.00000 51 3S -0.00169 0.00846 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00077 54 3PZ -0.00333 0.00915 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 N 1S 2.05992 47 2S -0.02647 0.39924 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60307 51 3S -0.03327 0.33388 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13180 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13180 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20265 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00616 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 0.48871 52 3PX 0.00000 0.12918 53 3PY 0.00000 0.00000 0.12918 54 3PZ 0.00000 0.00000 0.00000 0.25366 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00765 0.00000 0.00000 0.00000 0.00009 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 0.00067 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00049 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 Gross orbital populations: 1 1 1 H 1S 0.52257 2 2S 0.58877 3 3PX 0.00108 4 3PY 0.00364 5 3PZ 0.00090 6 2 H 1S 0.52257 7 2S 0.58877 8 3PX 0.00300 9 3PY 0.00172 10 3PZ 0.00090 11 3 H 1S 0.52257 12 2S 0.58877 13 3PX 0.00300 14 3PY 0.00172 15 3PZ 0.00090 16 4 H 1S 0.50810 17 2S 0.16571 18 3PX 0.00417 19 3PY 0.01324 20 3PZ 0.00657 21 5 H 1S 0.50810 22 2S 0.16571 23 3PX 0.01097 24 3PY 0.00643 25 3PZ 0.00657 26 6 H 1S 0.50810 27 2S 0.16571 28 3PX 0.01097 29 3PY 0.00643 30 3PZ 0.00657 31 7 B 1S 1.99158 32 2S 0.51497 33 2PX 0.60254 34 2PY 0.60254 35 2PZ 0.31494 36 3S 0.33500 37 3PX 0.25512 38 3PY 0.25512 39 3PZ 0.04281 40 4XX 0.01263 41 4YY 0.01263 42 4ZZ 0.00899 43 4XY 0.00959 44 4XZ 0.00280 45 4YZ 0.00280 46 8 N 1S 1.99170 47 2S 0.78803 48 2PX 0.80880 49 2PY 0.80880 50 2PZ 0.92302 51 3S 0.84756 52 3PX 0.43251 53 3PY 0.43251 54 3PZ 0.57304 55 4XX -0.01100 56 4YY -0.01100 57 4ZZ -0.01310 58 4XY 0.00459 59 4XZ 0.00812 60 4YZ 0.00812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766689 -0.020045 -0.020045 0.003400 -0.001437 -0.001437 2 H -0.020045 0.766689 -0.020045 -0.001437 -0.001437 0.003400 3 H -0.020045 -0.020045 0.766689 -0.001437 0.003400 -0.001437 4 H 0.003400 -0.001437 -0.001437 0.419002 -0.021365 -0.021365 5 H -0.001437 -0.001437 0.003400 -0.021365 0.419002 -0.021365 6 H -0.001437 0.003400 -0.001437 -0.021365 -0.021365 0.419002 7 B 0.417384 0.417384 0.417384 -0.017511 -0.017511 -0.017511 8 N -0.027558 -0.027558 -0.027558 0.338500 0.338500 0.338500 7 8 1 H 0.417384 -0.027558 2 H 0.417384 -0.027558 3 H 0.417384 -0.027558 4 H -0.017511 0.338500 5 H -0.017511 0.338500 6 H -0.017511 0.338500 7 B 3.581745 0.182683 8 N 0.182683 6.476224 Mulliken charges: 1 1 H -0.116952 2 H -0.116952 3 H -0.116952 4 H 0.302213 5 H 0.302213 6 H 0.302213 7 B 0.035950 8 N -0.591734 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314905 8 N 0.314905 APT charges: 1 1 H -0.235335 2 H -0.235333 3 H -0.235333 4 H 0.180526 5 H 0.180530 6 H 0.180530 7 B 0.527905 8 N -0.363502 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178096 8 N 0.178084 Electronic spatial extent (au): = 117.9515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5626 Tot= 5.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5738 YY= -15.5738 ZZ= -16.1041 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1768 YY= 0.1768 ZZ= -0.3536 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5905 ZZZ= 18.3872 XYY= 0.0000 XXY= -1.5905 XXZ= 8.1055 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1055 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2843 YYYY= -34.2843 ZZZZ= -106.7161 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7836 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4281 XXZZ= -23.5216 YYZZ= -23.5216 XXYZ= -0.7836 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043545716486D+01 E-N=-2.729590433072D+02 KE= 8.236778422979D+01 Symmetry A' KE= 7.822499528152D+01 Symmetry A" KE= 4.142788948263D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413327 21.956804 2 (A1)--O -6.674593 10.799436 3 (A1)--O -0.947358 1.854120 4 (E)--O -0.547793 1.348013 5 (E)--O -0.547793 1.348013 6 (A1)--O -0.503741 1.215936 7 (A1)--O -0.346771 1.214807 8 (E)--O -0.267079 0.723381 9 (E)--O -0.267079 0.723381 10 (A1)--V 0.028173 1.063304 11 (E)--V 0.105889 1.056011 12 (E)--V 0.105889 1.056011 13 (A1)--V 0.185537 1.079144 14 (E)--V 0.220709 0.666321 15 (E)--V 0.220709 0.666321 16 (A1)--V 0.249615 1.207044 17 (E)--V 0.454913 1.389405 18 (E)--V 0.454913 1.389405 19 (A1)--V 0.478586 1.641362 20 (E)--V 0.652874 1.724091 21 (E)--V 0.652874 1.724091 22 (A1)--V 0.668719 2.060949 23 (A1)--V 0.788820 2.227506 24 (E)--V 0.801453 2.818099 25 (E)--V 0.801453 2.818099 26 (A1)--V 0.887408 2.303555 27 (E)--V 0.956734 2.076653 28 (E)--V 0.956734 2.076653 29 (A1)--V 0.999533 2.325230 30 (E)--V 1.185022 2.115901 31 (E)--V 1.185022 2.115901 32 (A1)--V 1.441501 2.589443 33 (E)--V 1.548959 2.505595 34 (E)--V 1.548959 2.505595 35 (A1)--V 1.660702 2.851527 36 (E)--V 1.760830 2.730266 37 (E)--V 1.760830 2.730266 38 (A2)--V 2.005339 2.906730 39 (A2)--V 2.086511 2.772351 40 (E)--V 2.181258 3.442335 41 (E)--V 2.181258 3.442335 42 (E)--V 2.270475 3.109829 43 (E)--V 2.270475 3.109829 44 (A1)--V 2.294318 3.614232 45 (E)--V 2.443370 3.301949 46 (E)--V 2.443370 3.301949 47 (A1)--V 2.447663 3.173995 48 (E)--V 2.691869 3.490308 49 (E)--V 2.691869 3.490308 50 (A1)--V 2.724930 3.722336 51 (E)--V 2.906720 3.974294 52 (E)--V 2.906720 3.974294 53 (A1)--V 3.040928 4.392901 54 (A1)--V 3.163751 5.630118 55 (E)--V 3.219272 4.594703 56 (E)--V 3.219272 4.594703 57 (E)--V 3.402081 5.213060 58 (E)--V 3.402081 5.213060 59 (A1)--V 3.636819 7.739136 60 (A1)--V 4.113425 9.217199 Total kinetic energy from orbitals= 8.236778422979D+01 Exact polarizability: 24.103 0.000 24.102 0.000 0.000 22.950 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.337 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BH3NH3 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) 1.05830 0.04398 2 H 1 S Ryd( 2S) 0.00014 0.80205 3 H 1 px Ryd( 2p) 0.00001 2.33180 4 H 1 py Ryd( 2p) 0.00029 2.90439 5 H 1 pz Ryd( 2p) 0.00008 2.33613 6 H 2 S Val( 1S) 1.05830 0.04398 7 H 2 S Ryd( 2S) 0.00014 0.80205 8 H 2 px Ryd( 2p) 0.00022 2.76125 9 H 2 py Ryd( 2p) 0.00008 2.47495 10 H 2 pz Ryd( 2p) 0.00008 2.33613 11 H 3 S Val( 1S) 1.05830 0.04398 12 H 3 S Ryd( 2S) 0.00014 0.80205 13 H 3 px Ryd( 2p) 0.00022 2.76125 14 H 3 py Ryd( 2p) 0.00008 2.47495 15 H 3 pz Ryd( 2p) 0.00008 2.33613 16 H 4 S Val( 1S) 0.56158 0.09991 17 H 4 S Ryd( 2S) 0.00110 0.55193 18 H 4 px Ryd( 2p) 0.00022 2.29803 19 H 4 py Ryd( 2p) 0.00056 2.91490 20 H 4 pz Ryd( 2p) 0.00031 2.37519 21 H 5 S Val( 1S) 0.56158 0.09991 22 H 5 S Ryd( 2S) 0.00110 0.55193 23 H 5 px Ryd( 2p) 0.00048 2.76068 24 H 5 py Ryd( 2p) 0.00031 2.45224 25 H 5 pz Ryd( 2p) 0.00031 2.37519 26 H 6 S Val( 1S) 0.56158 0.09991 27 H 6 S Ryd( 2S) 0.00110 0.55193 28 H 6 px Ryd( 2p) 0.00048 2.76068 29 H 6 py Ryd( 2p) 0.00031 2.45224 30 H 6 pz Ryd( 2p) 0.00031 2.37519 31 B 7 S Cor( 1S) 1.99948 -6.58892 32 B 7 S Val( 2S) 0.85102 0.04295 33 B 7 S Ryd( 3S) 0.00019 0.80542 34 B 7 S Ryd( 4S) 0.00001 3.57272 35 B 7 px Val( 2p) 0.95392 0.11570 36 B 7 px Ryd( 3p) 0.00097 0.44943 37 B 7 py Val( 2p) 0.95392 0.11570 38 B 7 py Ryd( 3p) 0.00097 0.44943 39 B 7 pz Val( 2p) 0.40498 0.09570 40 B 7 pz Ryd( 3p) 0.00132 0.48332 41 B 7 dxy Ryd( 3d) 0.00093 1.98525 42 B 7 dxz Ryd( 3d) 0.00008 1.70304 43 B 7 dyz Ryd( 3d) 0.00008 1.70304 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98525 45 B 7 dz2 Ryd( 3d) 0.00143 1.93905 46 N 8 S Cor( 1S) 1.99973 -14.26079 47 N 8 S Val( 2S) 1.43850 -0.67172 48 N 8 S Ryd( 3S) 0.00104 1.39031 49 N 8 S Ryd( 4S) 0.00000 3.83674 50 N 8 px Val( 2p) 1.44423 -0.27984 51 N 8 px Ryd( 3p) 0.00047 0.76242 52 N 8 py Val( 2p) 1.44423 -0.27984 53 N 8 py Ryd( 3p) 0.00047 0.76242 54 N 8 pz Val( 2p) 1.62711 -0.30106 55 N 8 pz Ryd( 3p) 0.00338 0.80008 56 N 8 dxy Ryd( 3d) 0.00029 2.38739 57 N 8 dxz Ryd( 3d) 0.00112 2.16280 58 N 8 dyz Ryd( 3d) 0.00112 2.16280 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38739 60 N 8 dz2 Ryd( 3d) 0.00004 2.30049 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05882 0.00000 1.05830 0.00052 1.05882 H 2 -0.05882 0.00000 1.05830 0.00052 1.05882 H 3 -0.05882 0.00000 1.05830 0.00052 1.05882 H 4 0.43623 0.00000 0.56158 0.00219 0.56377 H 5 0.43623 0.00000 0.56158 0.00219 0.56377 H 6 0.43623 0.00000 0.56158 0.00219 0.56377 B 7 -0.17023 1.99948 3.16385 0.00690 5.17023 N 8 -0.96199 1.99973 5.95406 0.00820 7.96199 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97677 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% 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) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) 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 17.95505 0.04495 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95584 ( 99.685% of 14) ================== ============================ Total Lewis 17.95505 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03575 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04495 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 7 ( 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 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0069 -0.2258 -0.0154 0.0000 0.0000 0.0040 -0.0253 -0.0157 2. (1.99085) BD ( 1) H 2 - B 7 ( 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 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2258 -0.0154 -0.0219 0.0034 -0.0020 0.0127 -0.0157 3. (1.99085) BD ( 1) H 3 - B 7 ( 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 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2258 -0.0154 0.0219 -0.0034 -0.0020 0.0127 -0.0157 4. (1.99649) BD ( 1) H 4 - N 8 ( 27.86%) 0.5279* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 72.14%) 0.8493* N 8 s( 21.54%)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 0.3434 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0020 5. (1.99649) BD ( 1) H 5 - N 8 ( 27.86%) 0.5279* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0127 0.4080 0.0073 -0.3434 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0020 6. (1.99649) BD ( 1) H 6 - N 8 ( 27.86%) 0.5279* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0127 -0.4080 -0.0073 0.3434 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0020 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4255* B 7 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) -0.0001 -0.3927 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9177 -0.0259 0.0000 0.0000 0.0000 0.0000 -0.0506 ( 81.89%) 0.9050* N 8 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 8. (1.99947) CR ( 1) B 7 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 9. (1.99973) CR ( 1) N 8 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 10. (0.00014) RY*( 1) H 1 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0000 -0.0349 0.1392 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.15%)p99.99( 99.85%) 13. (0.00001) RY*( 4) H 1 s( 1.95%)p50.37( 98.05%) 14. (0.00014) RY*( 1) H 2 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0302 0.0174 0.1392 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( 1.95%)p50.37( 98.05%) 18. (0.00014) RY*( 1) H 3 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0302 0.0174 0.1392 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( 1.95%)p50.37( 98.05%) 22. (0.00119) RY*( 1) H 4 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0000 -0.0415 0.2942 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( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.0000 0.1385 -0.9447 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0359 0.0207 0.2942 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( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.1200 -0.0693 -0.9447 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0359 0.0207 0.2942 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( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.1200 -0.0693 -0.9447 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 -0.1268 0.2435 0.0000 0.0000 0.0000 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 0.2435 -0.1268 0.0000 36. (0.00066) RY*( 3) B 7 s( 1.83%)p51.09( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0555 0.1225 0.0000 0.0000 0.0000 0.0000 -0.0468 0.9661 0.0000 0.0000 0.0000 0.0000 0.2149 37. (0.00002) RY*( 4) B 7 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.81%)d54.37( 98.19%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.83%)d16.16( 94.17%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.03%)d15.59( 93.97%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.61%)d61.22( 98.39%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.77( 5.07%)d99.99( 94.19%) 44. (0.00048) RY*( 1) N 8 s( 59.82%)p 0.63( 37.82%)d 0.04( 2.36%) 0.0000 -0.0191 0.7726 -0.0314 0.0000 0.0000 0.0000 0.0000 0.0350 0.6140 0.0000 0.0000 0.0000 0.0000 -0.1537 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0555 0.0000 0.0000 0.0000 0.0000 -0.2203 0.9735 0.0000 0.0000 0.0000 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0555 0.0000 0.0000 0.0000 0.0000 0.9735 -0.2203 0.0000 47. (0.00003) RY*( 4) N 8 s( 38.71%)p 1.58( 61.23%)d 0.00( 0.07%) 48. (0.00000) RY*( 5) N 8 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*(10) N 8 s( 1.86%)p 0.31( 0.57%)d52.54( 97.57%) 54. (0.00205) BD*( 1) H 1 - B 7 ( 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 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0069 0.2258 0.0154 0.0000 0.0000 -0.0040 0.0253 0.0157 55. (0.00205) BD*( 1) H 2 - B 7 ( 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 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.7067 -0.0060 -0.4080 0.0035 0.2258 0.0154 0.0219 -0.0034 0.0020 -0.0127 0.0157 56. (0.00205) BD*( 1) H 3 - B 7 ( 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 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 -0.7067 0.0060 -0.4080 0.0035 0.2258 0.0154 -0.0219 0.0034 0.0020 -0.0127 0.0157 57. (0.00811) BD*( 1) H 4 - N 8 ( 72.14%) 0.8493* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0049 ( 27.86%) -0.5279* N 8 s( 21.54%)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 0.3434 0.0045 0.0000 0.0000 0.0199 -0.0114 -0.0020 58. (0.00811) BD*( 1) H 5 - N 8 ( 72.14%) 0.8493* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0049 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0127 0.4080 0.0073 -0.3434 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0020 59. (0.00811) BD*( 1) H 6 - N 8 ( 72.14%) 0.8493* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0049 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0127 -0.4080 -0.0073 0.3434 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0020 60. (0.00525) BD*( 1) B 7 - N 8 ( 81.89%) 0.9050* B 7 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) -0.0001 -0.3927 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9177 -0.0259 0.0000 0.0000 0.0000 0.0000 -0.0506 ( 18.11%) -0.4255* N 8 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 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 7 75.4 90.0 -- -- -- 106.6 270.0 2.0 2. BD ( 1) H 2 - B 7 75.4 330.0 -- -- -- 106.6 150.0 2.0 3. BD ( 1) H 3 - B 7 75.4 210.0 -- -- -- 106.6 30.0 2.0 4. BD ( 1) H 4 - N 8 111.0 270.0 -- -- -- 67.3 90.0 1.7 5. BD ( 1) H 5 - N 8 111.0 30.0 -- -- -- 67.3 210.0 1.7 6. BD ( 1) H 6 - N 8 111.0 150.0 -- -- -- 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 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.034 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.034 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.034 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.91 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99085 -0.33992 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33992 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33992 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99649 -0.67478 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99649 -0.67478 60(g) 6. BD ( 1) H 6 - N 8 1.99649 -0.67478 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59763 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58899 60(g) 9. CR ( 1) N 8 1.99973 -14.26067 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83263 11. RY*( 2) H 1 0.00001 2.33180 12. RY*( 3) H 1 0.00001 2.90681 13. RY*( 4) H 1 0.00001 2.30094 14. RY*( 1) H 2 0.00014 0.83263 15. RY*( 2) H 2 0.00001 2.76316 16. RY*( 3) H 2 0.00001 2.47545 17. RY*( 4) H 2 0.00001 2.30094 18. RY*( 1) H 3 0.00014 0.83263 19. RY*( 2) H 3 0.00001 2.76316 20. RY*( 3) H 3 0.00001 2.47545 21. RY*( 4) H 3 0.00001 2.30094 22. RY*( 1) H 4 0.00119 0.72007 23. RY*( 2) H 4 0.00022 2.29803 24. RY*( 3) H 4 0.00021 2.15141 25. RY*( 4) H 4 0.00001 2.96040 26. RY*( 1) H 5 0.00119 0.72007 27. RY*( 2) H 5 0.00022 2.29803 28. RY*( 3) H 5 0.00021 2.15141 29. RY*( 4) H 5 0.00001 2.96040 30. RY*( 1) H 6 0.00119 0.72007 31. RY*( 2) H 6 0.00022 2.29803 32. RY*( 3) H 6 0.00021 2.15141 33. RY*( 4) H 6 0.00001 2.96040 34. RY*( 1) B 7 0.00100 0.54795 35. RY*( 2) B 7 0.00100 0.54795 36. RY*( 3) B 7 0.00066 0.60750 37. RY*( 4) B 7 0.00002 0.82441 38. RY*( 5) B 7 0.00000 3.51433 39. RY*( 6) B 7 0.00000 1.95294 40. RY*( 7) B 7 0.00000 1.63058 41. RY*( 8) B 7 0.00000 1.63787 42. RY*( 9) B 7 0.00000 1.94565 43. RY*( 10) B 7 0.00000 1.83606 44. RY*( 1) N 8 0.00048 1.25744 45. RY*( 2) N 8 0.00032 2.28917 46. RY*( 3) N 8 0.00032 2.28917 47. RY*( 4) N 8 0.00003 0.95554 48. RY*( 5) N 8 0.00000 3.82303 49. RY*( 6) N 8 0.00000 2.25303 50. RY*( 7) N 8 0.00000 0.76425 51. RY*( 8) N 8 0.00000 0.76584 52. RY*( 9) N 8 0.00000 2.25144 53. RY*( 10) N 8 0.00000 2.29862 54. BD*( 1) H 1 - B 7 0.00205 0.48727 55. BD*( 1) H 2 - B 7 0.00205 0.48727 56. BD*( 1) H 3 - B 7 0.00205 0.48727 57. BD*( 1) H 4 - N 8 0.00811 0.41827 58. BD*( 1) H 5 - N 8 0.00811 0.41827 59. BD*( 1) H 6 - N 8 0.00811 0.41827 60. BD*( 1) B 7 - N 8 0.00525 0.26733 ------------------------------- Total Lewis 17.95505 ( 99.7503%) Valence non-Lewis 0.03575 ( 0.1986%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- 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 --- -0.2072 -0.0608 -0.0067 10.1080 16.5642 16.5733 Low frequencies --- 263.0162 631.3847 638.8686 Diagonal vibrational polarizability: 2.5459135 2.5459309 5.0343604 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 -- 263.0008 631.3847 638.8683 Red. masses -- 1.0078 5.0023 1.0452 Frc consts -- 0.0411 1.1749 0.2513 IR Inten -- 0.0000 14.1061 3.5600 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 5 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.05 0.00 4 5 6 E E E Frequencies -- 638.8688 1068.9178 1068.9193 Red. masses -- 1.0452 1.3343 1.3343 Frc consts -- 0.2513 0.8982 0.8982 IR Inten -- 3.5576 40.5327 40.5349 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 -0.55 3 1 0.12 -0.02 0.40 0.06 -0.14 -0.31 0.07 -0.06 0.55 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 5 -0.03 0.00 0.00 0.00 0.14 0.00 -0.14 0.00 0.00 8 7 -0.05 0.00 0.00 0.00 -0.11 0.00 0.11 0.00 0.00 7 8 9 A1 E E Frequencies -- 1196.1885 1203.2644 1203.2645 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9653 0.9050 0.9050 IR Inten -- 109.1241 3.4905 3.4912 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 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A1 E E Frequencies -- 1329.7378 1676.5218 1676.5223 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2285 1.7479 1.7480 IR Inten -- 113.5833 27.5308 27.5310 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 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 13 14 15 A1 E E Frequencies -- 2472.4282 2532.8461 2532.8465 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6800 4.2245 4.2245 IR Inten -- 67.1051 231.1519 231.1271 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 0.21 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 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A1 E E Frequencies -- 3463.9605 3580.8421 3580.8424 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2607 8.2504 8.2504 IR Inten -- 2.5135 27.8818 27.8818 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 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55724 103.15796 103.15796 X 0.00000 0.09078 0.99587 Y 0.00000 0.99587 -0.09078 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52702 0.83962 0.83962 Rotational constants (GHZ): 73.49120 17.49493 17.49493 Zero-point vibrational energy 183981.0 (Joules/Mol) 43.97252 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.40 908.42 919.19 919.19 1537.93 (Kelvin) 1537.93 1721.05 1731.23 1731.23 1913.19 2412.14 2412.14 3557.27 3644.20 3644.20 4983.86 5152.03 5152.03 Zero-point correction= 0.070075 (Hartree/Particle) Thermal correction to Energy= 0.073920 Thermal correction to Enthalpy= 0.074864 Thermal correction to Gibbs Free Energy= 0.047610 Sum of electronic and zero-point Energies= -83.154615 Sum of electronic and thermal Energies= -83.150770 Sum of electronic and thermal Enthalpies= -83.149826 Sum of electronic and thermal Free Energies= -83.177081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.386 12.016 57.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.608 6.055 3.116 Vibration 1 0.670 1.741 1.642 Q Log10(Q) Ln(Q) Total Bot 0.126234D-21 -21.898824 -50.423905 Total V=0 0.215386D+11 10.333218 23.793114 Vib (Bot) 0.961867D-32 -32.016885 -73.721602 Vib (Bot) 1 0.737427D+00 -0.132281 -0.304589 Vib (V=0) 0.164118D+01 0.215157 0.495418 Vib (V=0) 1 0.139095D+01 0.143313 0.329989 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192894D+04 3.285318 7.564724 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000015900 -0.000037041 2 1 -0.000013770 0.000007950 -0.000037041 3 1 0.000013770 0.000007950 -0.000037041 4 1 0.000000000 0.000004339 -0.000040637 5 1 -0.000003758 -0.000002170 -0.000040637 6 1 0.000003758 -0.000002170 -0.000040637 7 5 0.000000000 0.000000000 0.000240797 8 7 0.000000000 0.000000000 -0.000007763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240797 RMS 0.000053201 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 --- 0.00264 0.01757 0.01757 0.04243 0.05831 Eigenvalues --- 0.05831 0.08904 0.08904 0.12355 0.14026 Eigenvalues --- 0.14026 0.19810 0.30425 0.50898 0.50898 Eigenvalues --- 0.61220 0.94761 0.94762 Angle between quadratic step and forces= 38.49 degrees. ClnCor: largest displacement from symmetrization is 7.68D-08 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. TrRot= 0.000000 0.000000 0.000146 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 -2.21252 -0.00002 0.00000 0.00015 0.00015 -2.21238 Z1 -2.34590 -0.00004 0.00000 0.00005 0.00019 -2.34571 X2 -1.91610 -0.00001 0.00000 0.00013 0.00013 -1.91597 Y2 1.10626 0.00001 0.00000 -0.00007 -0.00007 1.10619 Z2 -2.34590 -0.00004 0.00000 0.00005 0.00019 -2.34571 X3 1.91610 0.00001 0.00000 -0.00013 -0.00013 1.91597 Y3 1.10626 0.00001 0.00000 -0.00007 -0.00007 1.10619 Z3 -2.34590 -0.00004 0.00000 0.00005 0.00019 -2.34571 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.79637 0.00000 0.00000 0.00017 0.00017 1.79654 Z4 2.07294 -0.00004 0.00000 -0.00077 -0.00063 2.07231 X5 -1.55570 0.00000 0.00000 -0.00015 -0.00015 -1.55585 Y5 -0.89818 0.00000 0.00000 -0.00009 -0.00009 -0.89827 Z5 2.07294 -0.00004 0.00000 -0.00077 -0.00063 2.07231 X6 1.55570 0.00000 0.00000 0.00015 0.00015 1.55585 Y6 -0.89818 0.00000 0.00000 -0.00009 -0.00009 -0.89827 Z6 2.07294 -0.00004 0.00000 -0.00077 -0.00063 2.07231 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 -1.77107 0.00024 0.00000 0.00124 0.00138 -1.76969 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 1.38203 -0.00001 0.00000 -0.00022 -0.00007 1.38196 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001381 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-1.917809D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-012|Freq|RB3LYP|6-31G(d,p)|B1H6N1|ZL621 7|08-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||BH3NH3 frequency and MOs||0,1|H,-0.0000000045,-1.17081713,-1.2413 9684|H,-1.013957376,0.5854085697,-1.24139684|H,1.0139573805,0.58540856 19,-1.24139684|H,0.0000000036,0.95059586,1.09694997|H,-0.8232401648,-0 .475297926,1.09694997|H,0.8232401612,-0.4752979323,1.09694997|B,0.,0.0 000000006,-0.93720802|N,0.,0.0000000006,0.7313401||Version=EM64W-G09Re vD.01|State=1-A1|HF=-83.2246901|RMSD=5.635e-009|RMSF=5.320e-005|ZeroPo int=0.0700747|Thermal=0.07392|Dipole=0.,0.,2.1885016|DipoleDeriv=-0.10 45472,0.,0.,0.,-0.4049547,-0.0879803,0.,0.0139973,-0.1965028,-0.329867 9,0.1300707,-0.0761694,0.1300833,-0.1796467,0.0439772,0.0121347,-0.007 0055,-0.1964857,-0.3298679,-0.1300707,0.0761694,-0.1300833,-0.1796467, 0.0439772,-0.0121347,-0.0070055,-0.1964857,0.2037822,0.,0.,0.,0.171817 2,-0.0372227,0.,-0.0606012,0.1659772,0.1798085,-0.0138399,0.0322338,-0 .0138396,0.1957918,0.0186089,0.0524724,0.0302954,0.16599,0.1798085,0.0 138399,-0.0322338,0.0138396,0.1957918,0.0186089,-0.0524724,0.0302954,0 .16599,0.3995623,0.,0.,0.,0.399526,0.0000488,0.,0.0000683,0.7846278,-0 .1986485,0.,0.,0.,-0.1986854,0.0000125,0.,-0.0000202,-0.6931707|Polar= 24.1029768,0.,24.1022608,0.,0.0004353,22.9499167|PG=C03V [C3(B1N1),3SG V(H2)]|NImag=0||0.03136520,0.,0.20935042,0.,0.04805113,0.05016468,0.00 205122,0.00091114,0.00052978,0.16485411,0.01633395,-0.00790524,0.00553 152,-0.07706986,0.07586150,0.00505533,-0.00230696,0.00437015,0.0416135 0,-0.02402556,0.05016468,0.00205122,-0.00091114,-0.00052978,-0.0128834 7,-0.00771141,0.00452555,0.16485412,-0.01633395,-0.00790524,0.00553152 ,0.00771141,0.00702945,-0.00322456,0.07706986,0.07586150,-0.00505533,- 0.00230696,0.00437015,-0.00452555,-0.00322456,0.00437015,-0.04161350,- 0.02402556,0.05016468,0.00081682,0.,0.,-0.00062023,0.00008894,-0.00000 256,-0.00062023,-0.00008894,0.00000256,0.05919566,0.,0.00165231,0.0000 2920,-0.00007803,-0.00000849,0.00065906,0.00007803,-0.00000849,0.00065 906,0.,0.40290814,0.,0.00131715,-0.00668142,-0.00042366,0.00106193,0.0 0192033,0.00042366,0.00106193,0.00192033,0.,0.12845768,0.08777373,-0.0 0015670,0.00034565,-0.00056949,-0.00016615,0.00018414,-0.00057204,0.00 144344,0.00036178,-0.00002529,0.00221030,0.00281965,-0.00035734,0.3169 8002,0.00017868,-0.00047202,-0.00033175,0.00035111,-0.00046258,-0.0003 2732,0.00036178,0.00102569,-0.00001460,-0.03196546,-0.01461703,0.01583 996,0.14883187,0.14512378,-0.00070783,-0.00089787,0.00192033,-0.001131 49,-0.00016407,0.00192033,-0.00114069,-0.00065858,-0.00668142,-0.01389 647,-0.00761052,0.00306275,-0.11124762,-0.06422884,0.08777373,-0.00015 670,-0.00034565,0.00056949,0.00144344,-0.00036178,0.00002529,-0.000166 15,-0.00018414,0.00057204,0.00221030,-0.00281965,0.00035734,-0.0230307 0,0.01739255,-0.01353914,0.31698002,-0.00017868,-0.00047202,-0.0003317 5,-0.00036178,0.00102569,-0.00001460,-0.00035111,-0.00046258,-0.000327 32,0.03196545,-0.01461703,0.01583996,-0.01739255,0.01062397,-0.0082294 4,-0.14883187,0.14512378,0.00070783,-0.00089787,0.00192033,0.00114069, -0.00065858,-0.00668142,0.00113149,-0.00016407,0.00192033,0.01389647,- 0.00761052,0.00306275,0.01353914,-0.00822944,0.00306275,0.11124762,-0. 06422884,0.08777373,-0.03639540,0.,0.,-0.15506321,0.06851316,-0.028582 59,-0.15506321,-0.06851316,0.02858259,0.00072373,0.,0.,0.00166348,0.00 054260,0.02011567,0.00166348,-0.00054260,-0.02011567,0.39582467,0.,-0. 19461944,-0.03300490,0.06851323,-0.07595143,0.01650203,-0.06851323,-0. 07595143,0.01650203,0.,0.00197639,-0.02322774,0.00054255,0.00103695,0. 01161389,-0.00054255,0.00103695,0.01161389,0.,0.39582468,0.,-0.0413894 3,-0.04191818,-0.03584608,0.02069550,-0.04191737,0.03584608,0.02069550 ,-0.04191737,0.,-0.00269164,-0.00483385,0.00233098,0.00134585,-0.00483 351,-0.00233098,0.00134585,-0.00483351,0.,-0.00000052,0.19656277,0.000 42416,0.,0.,0.00038502,0.00002292,-0.02206210,0.00038502,-0.00002292,0 .02206210,-0.06391593,0.,0.,-0.29894413,-0.13569367,0.12154726,-0.2989 4412,0.13569367,-0.12154725,-0.05335449,0.,0.,0.71396463,0.,0.00037142 ,-0.02547480,0.00002330,0.00041098,0.01273777,-0.00002330,0.00041098,0 .01273777,0.,-0.37728619,-0.14035114,-0.13569336,-0.14225877,0.0701752 8,0.13569336,-0.14225877,0.07017528,0.,-0.05335277,-0.00000277,0.,0.71 396366,0.,-0.00156810,-0.01414580,-0.00135693,0.00078314,-0.01414629,0 .00135693,0.00078314,-0.01414629,0.,-0.11189276,-0.08622485,0.09690173 ,0.05594615,-0.08622479,-0.09690173,0.05594615,-0.08622479,0.,0.000002 14,-0.05631130,0.,0.00000244,0.35742499||0.,0.00001590,0.00003704,0.00 001377,-0.00000795,0.00003704,-0.00001377,-0.00000795,0.00003704,0.,-0 .00000434,0.00004064,0.00000376,0.00000217,0.00004064,-0.00000376,0.00 000217,0.00004064,0.,0.,-0.00024080,0.,0.,0.00000776|||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 08 13:57:24 2019.