Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5828. 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 02-May-2018 ****************************************** %chk=H:\yr2 labs\Summer term computational\NH3BH3\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; ------------------------ NH3BH3 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 1.09694 H -0.82325 -0.4753 1.09694 H 0.82325 -0.4753 1.09694 B 0. 0. -0.93723 N 0. 0. 0.73136 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 -1.170818 -1.241399 2 1 0 -1.013958 0.585409 -1.241399 3 1 0 1.013958 0.585409 -1.241399 4 1 0 0.000000 0.950604 1.096937 5 1 0 -0.823247 -0.475302 1.096937 6 1 0 0.823247 -0.475302 1.096937 7 5 0 0.000000 0.000000 -0.937230 8 7 0 0.000000 0.000000 0.731362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027916 0.000000 3 H 2.027916 2.027916 0.000000 4 H 3.157253 2.574741 2.574741 0.000000 5 H 2.574741 2.574741 3.157253 1.646494 0.000000 6 H 2.574741 3.157253 2.574741 1.646494 1.646494 7 B 1.209683 1.209683 1.209683 2.245325 2.245325 8 N 2.294036 2.294036 2.294036 1.018476 1.018476 6 7 8 6 H 0.000000 7 B 2.245325 0.000000 8 N 1.018476 1.668592 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 -1.170818 -1.241399 2 1 0 -1.013958 0.585409 -1.241399 3 1 0 1.013958 0.585409 -1.241399 4 1 0 0.000000 0.950604 1.096937 5 1 0 -0.823247 -0.475302 1.096937 6 1 0 0.823247 -0.475302 1.096937 7 5 0 0.000000 0.000000 -0.937230 8 7 0 0.000000 0.000000 0.731362 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4906297 17.4944095 17.4944095 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 40.4351730250 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) = -83.2246901006 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= 1.33D-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 -- -14.41332 -6.67460 -0.94735 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10589 0.10589 0.18553 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65287 0.65287 0.66872 0.78881 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88742 0.95674 0.95674 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44149 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66069 1.76083 1.76083 2.00533 2.08651 Alpha virt. eigenvalues -- 2.18126 2.18126 2.27049 2.27049 2.29431 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44765 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72489 2.90674 2.90674 3.04093 3.16378 Alpha virt. eigenvalues -- 3.21928 3.21928 3.40207 3.40207 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 -- -14.41332 -6.67460 -0.94735 -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 -0.01934 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 0.15460 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 0.06403 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 0.25307 53 3PY 0.00000 0.00000 0.00000 0.25307 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 -- -0.50373 -0.34677 -0.26708 -0.26708 0.02818 1 1 H 1S -0.10032 0.13717 -0.27190 0.00000 0.01757 2 2S -0.07605 0.14659 -0.31807 0.00000 -0.10515 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 -0.10032 0.13717 0.13595 -0.23547 0.01757 7 2S -0.07605 0.14659 0.15904 -0.27546 -0.10515 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 -0.10032 0.13717 0.13595 0.23547 0.01757 12 2S -0.07605 0.14659 0.15904 0.27546 -0.10515 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 -0.06966 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 0.03311 0.05736 -0.06475 22 2S 0.03291 0.06126 0.03483 0.06033 -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 0.03311 -0.05736 -0.06475 27 2S 0.03291 0.06126 0.03483 -0.06033 -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 0.16049 -0.09548 0.00000 0.00000 -0.01379 32 2S -0.24190 0.16414 0.00000 0.00000 0.01919 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 -0.07392 -0.23481 0.00000 0.00000 -0.11824 36 3S -0.15364 0.13987 0.00000 0.00000 0.21198 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 -0.05005 0.00000 0.00000 -0.22380 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 -0.01024 -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 -0.02578 -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 0.39083 0.38038 0.00000 0.00000 0.16040 51 3S -0.05285 -0.22915 0.00000 0.00000 1.77355 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 0.24638 0.25632 0.00000 0.00000 0.30132 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 0.18553 0.22071 0.22071 1 1 H 1S -0.00724 0.00000 0.04536 0.00000 0.10411 2 2S 0.02777 0.00000 0.31355 0.00000 1.89581 3 3PX 0.00000 -0.00215 0.00000 0.01726 0.00000 4 3PY 0.00041 0.00000 -0.00390 0.00000 -0.00003 5 3PZ 0.00358 0.00000 0.01321 0.00000 -0.00016 6 2 H 1S 0.00362 0.00627 0.04536 0.09017 -0.05206 7 2S -0.01388 -0.02405 0.31355 1.64182 -0.94791 8 3PX 0.00075 -0.00085 -0.00338 0.00429 0.00749 9 3PY 0.00172 -0.00075 0.00195 0.00749 0.01294 10 3PZ -0.00179 -0.00310 0.01321 -0.00014 0.00008 11 3 H 1S 0.00362 -0.00627 0.04536 -0.09017 -0.05206 12 2S -0.01388 0.02405 0.31355 -1.64182 -0.94791 13 3PX -0.00075 -0.00085 0.00338 0.00429 -0.00749 14 3PY 0.00172 0.00075 0.00195 -0.00749 0.01294 15 3PZ -0.00179 0.00310 0.01321 0.00014 0.00008 16 4 H 1S 0.13869 0.00000 -0.04229 0.00000 -0.05432 17 2S 1.57224 0.00000 -0.43326 0.00000 -0.10390 18 3PX 0.00000 0.00816 0.00000 -0.00143 0.00000 19 3PY 0.00462 0.00000 -0.00205 0.00000 -0.00099 20 3PZ 0.00571 0.00000 0.00400 0.00000 -0.01847 21 5 H 1S -0.06934 0.12010 -0.04229 0.04705 0.02716 22 2S -0.78612 1.36160 -0.43326 0.08998 0.05195 23 3PX 0.00553 -0.00142 0.00178 -0.00110 0.00019 24 3PY -0.00497 -0.00553 0.00103 0.00019 -0.00132 25 3PZ -0.00285 0.00494 0.00400 0.01599 0.00923 26 6 H 1S -0.06934 -0.12010 -0.04229 -0.04705 0.02716 27 2S -0.78612 -1.36160 -0.43326 -0.08998 0.05195 28 3PX -0.00553 -0.00142 -0.00178 -0.00110 -0.00019 29 3PY -0.00497 0.00553 0.00103 -0.00019 -0.00132 30 3PZ -0.00285 -0.00494 0.00400 -0.01599 0.00923 31 7 B 1S 0.00000 0.00000 -0.03317 0.00000 0.00000 32 2S 0.00000 0.00000 0.02387 0.00000 0.00000 33 2PX 0.00000 0.03236 0.00000 0.30264 0.00000 34 2PY -0.03236 0.00000 0.00000 0.00000 0.30264 35 2PZ 0.00000 0.00000 0.36117 0.00000 0.00000 36 3S 0.00000 0.00000 0.16990 0.00000 0.00000 37 3PX 0.00000 -0.14096 0.00000 1.89468 0.00000 38 3PY 0.14096 0.00000 0.00000 0.00000 1.89468 39 3PZ 0.00000 0.00000 1.36129 0.00000 0.00000 40 4XX -0.00413 0.00000 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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 0.03829 -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 0.12464 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 -0.00395 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 0.01632 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 0.04444 51 3S 0.00025 -0.00445 0.00000 0.00000 0.04498 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 0.01602 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 0.08848 37 3PX 0.00000 0.04939 38 3PY 0.00000 0.00000 0.04939 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 0.60308 51 3S -0.03327 0.33387 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 0.20266 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 0.25368 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 0.58876 3 3PX 0.00108 4 3PY 0.00364 5 3PZ 0.00090 6 2 H 1S 0.52257 7 2S 0.58876 8 3PX 0.00300 9 3PY 0.00172 10 3PZ 0.00090 11 3 H 1S 0.52257 12 2S 0.58876 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 0.60255 34 2PY 0.60255 35 2PZ 0.31491 36 3S 0.33501 37 3PX 0.25511 38 3PY 0.25511 39 3PZ 0.04281 40 4XX 0.01263 41 4YY 0.01263 42 4ZZ 0.00899 43 4XY 0.00959 44 4XZ 0.00279 45 4YZ 0.00279 46 8 N 1S 1.99170 47 2S 0.78803 48 2PX 0.80880 49 2PY 0.80880 50 2PZ 0.92303 51 3S 0.84756 52 3PX 0.43251 53 3PY 0.43251 54 3PZ 0.57307 55 4XX -0.01099 56 4YY -0.01099 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 0.766687 -0.020046 -0.020046 0.003399 -0.001436 -0.001436 2 H -0.020046 0.766687 -0.020046 -0.001436 -0.001436 0.003399 3 H -0.020046 -0.020046 0.766687 -0.001436 0.003399 -0.001436 4 H 0.003399 -0.001436 -0.001436 0.418994 -0.021364 -0.021364 5 H -0.001436 -0.001436 0.003399 -0.021364 0.418994 -0.021364 6 H -0.001436 0.003399 -0.001436 -0.021364 -0.021364 0.418994 7 B 0.417385 0.417385 0.417385 -0.017509 -0.017509 -0.017509 8 N -0.027557 -0.027557 -0.027557 0.338502 0.338502 0.338502 7 8 1 H 0.417385 -0.027557 2 H 0.417385 -0.027557 3 H 0.417385 -0.027557 4 H -0.017509 0.338502 5 H -0.017509 0.338502 6 H -0.017509 0.338502 7 B 3.581745 0.182673 8 N 0.182673 6.476244 Mulliken charges: 1 1 H -0.116950 2 H -0.116950 3 H -0.116950 4 H 0.302215 5 H 0.302215 6 H 0.302215 7 B 0.035955 8 N -0.591750 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314894 8 N 0.314894 APT charges: 1 1 H -0.235335 2 H -0.235333 3 H -0.235333 4 H 0.180536 5 H 0.180540 6 H 0.180540 7 B 0.527928 8 N -0.363554 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178074 8 N 0.178062 Electronic spatial extent (au): = 117.9530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5624 Tot= 5.5624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5737 YY= -15.5737 ZZ= -16.1043 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1769 YY= 0.1769 ZZ= -0.3537 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5905 ZZZ= 18.3866 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= -34.2841 YYYY= -34.2841 ZZZZ= -106.7188 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4280 XXZZ= -23.5220 YYZZ= -23.5220 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043517302502D+01 E-N=-2.729584998847D+02 KE= 8.236778441002D+01 Symmetry A' KE= 7.822499185499D+01 Symmetry A" KE= 4.142792555023D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413322 21.956804 2 (A1)--O -6.674596 10.799436 3 (A1)--O -0.947353 1.854123 4 (E)--O -0.547794 1.348015 5 (E)--O -0.547794 1.348015 6 (A1)--O -0.503732 1.215883 7 (A1)--O -0.346768 1.214854 8 (E)--O -0.267082 0.723382 9 (E)--O -0.267082 0.723382 10 (A1)--V 0.028176 1.063303 11 (E)--V 0.105894 1.055997 12 (E)--V 0.105894 1.055997 13 (A1)--V 0.185526 1.079214 14 (E)--V 0.220710 0.666319 15 (E)--V 0.220710 0.666319 16 (A1)--V 0.249611 1.207000 17 (E)--V 0.454911 1.389397 18 (E)--V 0.454911 1.389397 19 (A1)--V 0.478583 1.641314 20 (E)--V 0.652872 1.724098 21 (E)--V 0.652872 1.724098 22 (A1)--V 0.668718 2.061014 23 (A1)--V 0.788809 2.227391 24 (E)--V 0.801458 2.818096 25 (E)--V 0.801458 2.818096 26 (A1)--V 0.887417 2.303596 27 (E)--V 0.956737 2.076665 28 (E)--V 0.956737 2.076665 29 (A1)--V 0.999530 2.325206 30 (E)--V 1.185022 2.115892 31 (E)--V 1.185022 2.115892 32 (A1)--V 1.441493 2.589498 33 (E)--V 1.548957 2.505597 34 (E)--V 1.548957 2.505597 35 (A1)--V 1.660687 2.851460 36 (E)--V 1.760826 2.730265 37 (E)--V 1.760826 2.730265 38 (A2)--V 2.005331 2.906721 39 (A2)--V 2.086508 2.772350 40 (E)--V 2.181255 3.442298 41 (E)--V 2.181255 3.442298 42 (E)--V 2.270492 3.109861 43 (E)--V 2.270492 3.109861 44 (A1)--V 2.294313 3.614206 45 (E)--V 2.443378 3.301975 46 (E)--V 2.443378 3.301975 47 (A1)--V 2.447649 3.173977 48 (E)--V 2.691871 3.490306 49 (E)--V 2.691871 3.490306 50 (A1)--V 2.724886 3.722271 51 (E)--V 2.906740 3.974300 52 (E)--V 2.906740 3.974300 53 (A1)--V 3.040934 4.392902 54 (A1)--V 3.163781 5.630186 55 (E)--V 3.219276 4.594748 56 (E)--V 3.219276 4.594748 57 (E)--V 3.402073 5.213072 58 (E)--V 3.402073 5.213072 59 (A1)--V 3.636817 7.739109 60 (A1)--V 4.113427 9.217157 Total kinetic energy from orbitals= 8.236778441002D+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: NH3BH3 Frequency and MOs Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05831 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 2.90440 5 H 1 pz Ryd( 2p) 0.00008 2.33613 6 H 2 S Val( 1S) 1.05831 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) 1.05831 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 2.91492 20 H 4 pz Ryd( 2p) 0.00031 2.37517 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 2.76070 24 H 5 py Ryd( 2p) 0.00031 2.45226 25 H 5 pz Ryd( 2p) 0.00031 2.37517 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 2.76070 29 H 6 py Ryd( 2p) 0.00031 2.45226 30 H 6 pz Ryd( 2p) 0.00031 2.37517 31 B 7 S Cor( 1S) 1.99948 -6.58893 32 B 7 S Val( 2S) 0.85103 0.04294 33 B 7 S Ryd( 3S) 0.00019 0.80544 34 B 7 S Ryd( 4S) 0.00001 3.57270 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) 0.40496 0.09569 40 B 7 pz Ryd( 3p) 0.00132 0.48332 41 B 7 dxy Ryd( 3d) 0.00093 1.98527 42 B 7 dxz Ryd( 3d) 0.00008 1.70301 43 B 7 dyz Ryd( 3d) 0.00008 1.70301 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98527 45 B 7 dz2 Ryd( 3d) 0.00143 1.93904 46 N 8 S Cor( 1S) 1.99973 -14.26079 47 N 8 S Val( 2S) 1.43850 -0.67171 48 N 8 S Ryd( 3S) 0.00104 1.39029 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) 1.62712 -0.30105 55 N 8 pz Ryd( 3p) 0.00338 0.80007 56 N 8 dxy Ryd( 3d) 0.00029 2.38744 57 N 8 dxz Ryd( 3d) 0.00112 2.16275 58 N 8 dyz Ryd( 3d) 0.00112 2.16275 59 N 8 dx2y2 Ryd( 3d) 0.00029 2.38744 60 N 8 dz2 Ryd( 3d) 0.00004 2.30048 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05882 0.00000 1.05831 0.00052 1.05882 H 2 -0.05882 0.00000 1.05831 0.00052 1.05882 H 3 -0.05882 0.00000 1.05831 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 -0.17022 1.99948 3.16384 0.00690 5.17022 N 8 -0.96200 1.99973 5.95407 0.00820 7.96200 ======================================================================= * 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 13.95585 ( 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. (1.99086) 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. (1.99086) 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. (1.99086) 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 -0.5941 -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%)p50.35( 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%)p50.35( 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%)p50.35( 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 0.2943 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%)p10.32( 91.17%) 0.0002 0.2972 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 0.2943 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%)p10.32( 91.17%) 0.0002 0.2972 -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 0.2943 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%)p10.32( 91.17%) 0.0002 0.2972 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%)p51.12( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0554 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%)d61.21( 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( 59.81%)p 0.63( 37.83%)d 0.04( 2.36%) 0.0000 -0.0191 0.7725 -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( 61.22%)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%)d52.56( 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 -0.5941 -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 1.99086 -0.33992 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99086 -0.33992 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99086 -0.33992 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99649 -0.67479 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99649 -0.67479 60(g) 6. BD ( 1) H 6 - N 8 1.99649 -0.67479 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59760 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 -14.26066 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 2.90682 13. RY*( 4) H 1 0.00001 2.30093 14. RY*( 1) H 2 0.00014 0.83263 15. RY*( 2) H 2 0.00001 2.76317 16. RY*( 3) H 2 0.00001 2.47545 17. RY*( 4) H 2 0.00001 2.30093 18. RY*( 1) H 3 0.00014 0.83263 19. RY*( 2) H 3 0.00001 2.76317 20. RY*( 3) H 3 0.00001 2.47545 21. RY*( 4) H 3 0.00001 2.30093 22. RY*( 1) H 4 0.00119 0.72015 23. RY*( 2) H 4 0.00022 2.29803 24. RY*( 3) H 4 0.00021 2.15132 25. RY*( 4) H 4 0.00001 2.96041 26. RY*( 1) H 5 0.00119 0.72015 27. RY*( 2) H 5 0.00022 2.29803 28. RY*( 3) H 5 0.00021 2.15132 29. RY*( 4) H 5 0.00001 2.96041 30. RY*( 1) H 6 0.00119 0.72015 31. RY*( 2) H 6 0.00022 2.29803 32. RY*( 3) H 6 0.00021 2.15132 33. RY*( 4) H 6 0.00001 2.96041 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 0.60751 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 1.95296 40. RY*( 7) B 7 0.00000 1.63055 41. RY*( 8) B 7 0.00000 1.63785 42. RY*( 9) B 7 0.00000 1.94566 43. RY*( 10) B 7 0.00000 1.83606 44. RY*( 1) N 8 0.00048 1.25742 45. RY*( 2) N 8 0.00032 2.28913 46. RY*( 3) N 8 0.00032 2.28913 47. RY*( 4) N 8 0.00003 0.95555 48. RY*( 5) N 8 0.00000 3.82302 49. RY*( 6) N 8 0.00000 2.25308 50. RY*( 7) N 8 0.00000 0.76424 51. RY*( 8) N 8 0.00000 0.76583 52. RY*( 9) N 8 0.00000 2.25149 53. RY*( 10) N 8 0.00000 2.29861 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 0.41828 58. BD*( 1) H 5 - N 8 0.00811 0.41828 59. BD*( 1) H 6 - N 8 0.00811 0.41828 60. BD*( 1) B 7 - N 8 0.00525 0.26730 ------------------------------- 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 --- -0.2218 -0.0607 -0.0067 9.4140 16.6128 16.6219 Low frequencies --- 262.9743 631.3044 638.8303 Diagonal vibrational polarizability: 2.5458762 2.5458935 5.0359386 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 -- 262.9589 631.3044 638.8301 Red. masses -- 1.0078 5.0028 1.0452 Frc consts -- 0.0411 1.1747 0.2513 IR Inten -- 0.0000 14.1141 3.5595 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 -- 638.8306 1068.8954 1068.8969 Red. masses -- 1.0452 1.3342 1.3342 Frc consts -- 0.2513 0.8982 0.8982 IR Inten -- 3.5571 40.5285 40.5308 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 -- 1196.1762 1203.2605 1203.2607 Red. masses -- 1.1450 1.0609 1.0609 Frc consts -- 0.9653 0.9050 0.9050 IR Inten -- 109.1364 3.4917 3.4924 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 -- 1329.6462 1676.5095 1676.5100 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2283 1.7479 1.7479 IR Inten -- 113.6039 27.5326 27.5328 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 -- 2472.4512 2532.8775 2532.8779 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6801 4.2246 4.2246 IR Inten -- 67.0994 231.1500 231.1251 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 -- 3464.0051 3580.9106 3580.9109 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2608 8.2507 8.2507 IR Inten -- 2.5156 27.8896 27.8897 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 -- 24.55743 103.16102 103.16102 X 0.00000 0.87161 -0.49021 Y 0.00000 0.49021 0.87161 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52699 0.83960 0.83960 Rotational constants (GHZ): 73.49063 17.49441 17.49441 Zero-point vibrational energy 183980.3 (Joules/Mol) 43.97236 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.34 908.31 919.13 919.13 1537.90 (Kelvin) 1537.90 1721.03 1731.22 1731.22 1913.06 2412.12 2412.12 3557.30 3644.24 3644.24 4983.92 5152.13 5152.13 Zero-point correction= 0.070074 (Hartree/Particle) Thermal correction to Energy= 0.073920 Thermal correction to Enthalpy= 0.074864 Thermal correction to Gibbs Free Energy= 0.047609 Sum of electronic and zero-point Energies= -83.154616 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 46.385 12.017 57.363 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.014 Vibrational 44.608 6.055 3.117 Vibration 1 0.670 1.741 1.642 Q Log10(Q) Ln(Q) Total Bot 0.126287D-21 -21.898640 -50.423482 Total V=0 0.215419D+11 10.333284 23.793266 Vib (Bot) 0.962242D-32 -32.016716 -73.721212 Vib (Bot) 1 0.737559D+00 -0.132203 -0.304409 Vib (V=0) 0.164138D+01 0.215209 0.495536 Vib (V=0) 1 0.139106D+01 0.143347 0.330068 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192900D+04 3.285332 7.564757 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000017053 -0.000037975 2 1 -0.000014768 0.000008526 -0.000037975 3 1 0.000014768 0.000008526 -0.000037975 4 1 0.000000000 0.000005294 -0.000036723 5 1 -0.000004585 -0.000002647 -0.000036723 6 1 0.000004585 -0.000002647 -0.000036723 7 5 0.000000000 0.000000000 0.000250342 8 7 0.000000000 0.000000000 -0.000026249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250342 RMS 0.000055034 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 0.08903 0.08903 0.12354 0.14026 Eigenvalues --- 0.14026 0.19808 0.30423 0.50900 0.50900 Eigenvalues --- 0.61217 0.94766 0.94766 Angle between quadratic step and forces= 38.38 degrees. ClnCor: largest displacement from symmetrization is 8.11D-08 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 2. TrRot= 0.000000 0.000000 0.000141 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 -2.21253 -0.00002 0.00000 0.00015 0.00015 -2.21238 Z1 -2.34590 -0.00004 0.00000 0.00005 0.00019 -2.34572 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 -2.34572 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 -2.34572 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 1.79638 0.00001 0.00000 0.00016 0.00016 1.79654 Z4 2.07291 -0.00004 0.00000 -0.00076 -0.00062 2.07229 X5 -1.55571 0.00000 0.00000 -0.00013 -0.00013 -1.55585 Y5 -0.89819 0.00000 0.00000 -0.00008 -0.00008 -0.89827 Z5 2.07291 -0.00004 0.00000 -0.00076 -0.00062 2.07229 X6 1.55571 0.00000 0.00000 0.00013 0.00013 1.55585 Y6 -0.89819 0.00000 0.00000 -0.00008 -0.00008 -0.89827 Z6 2.07291 -0.00004 0.00000 -0.00076 -0.00062 2.07229 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 -1.77111 0.00025 0.00000 0.00127 0.00141 -1.76970 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 1.38207 -0.00003 0.00000 -0.00027 -0.00013 1.38195 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001412 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-1.991144D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RB3LYP|6-31G(d,p)|B1H6N1|MJB216|02 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3BH3 Frequency and MOs||0,1|H,0.0000000656,-1.170818,-1.241399|H,-1 .013958164,0.5854089432,-1.241399|H,1.0139580984,0.5854090568,-1.24139 9|H,-0.0000000533,0.950604,1.096937|H,-0.8232471863,-0.4753020461,1.09 6937|H,0.8232472396,-0.4753019539,1.096937|B,0.,0.,-0.93723|N,0.,0.,0. 731362||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.2246901|RMSD=5.634e -009|RMSF=5.503e-005|ZeroPoint=0.0700744|Thermal=0.0739199|Dipole=0.,0 .,2.1884293|DipoleDeriv=-0.1045487,0.,0.,0.,-0.4049515,-0.0879766,0.,0 .0140033,-0.1965045,-0.3298659,0.1300687,-0.0761662,0.1300812,-0.17964 7,0.0439754,0.0121399,-0.0070085,-0.1964874,-0.3298659,-0.1300687,0.07 61662,-0.1300813,-0.179647,0.0439754,-0.0121399,-0.0070085,-0.1964874, 0.2037789,0.,0.,0.,0.1718279,-0.0372129,0.,-0.0605911,0.1659999,0.1798 157,-0.0138338,0.0322253,-0.0138335,0.195792,0.018604,0.0524637,0.0302 904,0.1660127,0.1798157,0.0138338,-0.0322253,0.0138335,0.195792,0.0186 04,-0.0524637,0.0302904,0.1660127,0.3995715,0.,0.,0.,0.3995352,0.00004 88,0.,0.0000682,0.784676,-0.1986714,0.,0.,0.,-0.1987083,0.0000125,0.,- 0.0000202,-0.6932818|Polar=24.1028737,0.,24.1021574,0.,0.0004352,22.94 972|PG=C03V [C3(B1N1),3SGV(H2)]|NImag=0||0.03136492,0.,0.20935659,0.,0 .04804987,0.05016250,0.00205135,0.00091099,0.00052975,0.16485868,0.016 33408,-0.00790510,0.00553140,-0.07707265,0.07586283,0.00505521,-0.0023 0692,0.00437031,0.04161241,-0.02402493,0.05016250,0.00205135,-0.000910 99,-0.00052976,-0.01288332,-0.00771155,0.00452546,0.16485866,-0.016334 08,-0.00790510,0.00553140,0.00771154,0.00702957,-0.00322448,0.07707266 ,0.07586285,-0.00505521,-0.00230692,0.00437031,-0.00452546,-0.00322448 ,0.00437031,-0.04161240,-0.02402494,0.05016250,0.00081668,0.,0.,-0.000 62027,0.00008897,-0.00000254,-0.00062027,-0.00008897,0.00000254,0.0591 9494,0.,0.00165206,0.00002935,-0.00007798,-0.00000855,0.00065906,0.000 07798,-0.00000855,0.00065906,-0.00000002,0.40292813,0.,0.00131718,-0.0 0668125,-0.00042361,0.00106185,0.00192035,0.00042361,0.00106185,0.0019 2035,0.,0.12845520,0.08776399,-0.00015673,0.00034561,-0.00056950,-0.00 016624,0.00018415,-0.00057204,0.00144321,0.00036173,-0.00002542,0.0022 1119,0.00282057,-0.00035756,0.31699481,0.00017866,-0.00047210,-0.00033 173,0.00035110,-0.00046258,-0.00032733,0.00036173,0.00102553,-0.000014 68,-0.03196495,-0.01461534,0.01583983,0.14884084,0.14512825,-0.0007077 8,-0.00089779,0.00192035,-0.00113140,-0.00016407,0.00192035,-0.0011407 1,-0.00065859,-0.00668125,-0.01389647,-0.00761026,0.00306192,-0.111245 47,-0.06422761,0.08776399,-0.00015673,-0.00034561,0.00056950,0.0014432 1,-0.00036173,0.00002542,-0.00016624,-0.00018415,0.00057204,0.00221118 ,-0.00282056,0.00035756,-0.02302860,0.01739276,-0.01353891,0.31699485, -0.00017866,-0.00047210,-0.00033173,-0.00036173,0.00102553,-0.00001468 ,-0.00035110,-0.00046258,-0.00032733,0.03196496,-0.01461533,0.01583983 ,-0.01739276,0.01062445,-0.00822957,-0.14884083,0.14512822,0.00070778, -0.00089779,0.00192035,0.00114071,-0.00065859,-0.00668125,0.00113140,- 0.00016407,0.00192035,0.01389647,-0.00761026,0.00306192,0.01353891,-0. 00822957,0.00306192,0.11124547,-0.06422760,0.08776399,-0.03639537,0.,0 .,-0.15506815,0.06851602,-0.02858216,-0.15506813,-0.06851603,0.0285821 6,0.00072400,0.,0.,0.00166350,0.00054245,0.02011455,0.00166350,-0.0005 4245,-0.02011456,0.39583348,0.,-0.19462601,-0.03300440,0.06851608,-0.0 7595304,0.01650178,-0.06851609,-0.07595306,0.01650178,0.,0.00197632,-0 .02322645,0.00054241,0.00103714,0.01161324,-0.00054241,0.00103714,0.01 161324,0.,0.39583349,0.,-0.04138816,-0.04191640,-0.03584498,0.02069486 ,-0.04191559,0.03584498,0.02069487,-0.04191559,0.,-0.00269162,-0.00483 414,0.00233097,0.00134585,-0.00483379,-0.00233097,0.00134585,-0.004833 79,0.,-0.00000052,0.19653061,0.00042433,0.,0.,0.00038547,0.00002276,-0 .02206139,0.00038547,-0.00002276,0.02206138,-0.06391704,0.00000002,0., -0.29896158,-0.13570313,0.12154588,-0.29896161,0.13570311,-0.12154589, -0.05335379,0.,0.,0.71399892,0.,0.00037195,-0.02547398,0.00002315,0.00 041124,0.01273736,-0.00002315,0.00041124,0.01273736,0.00000002,-0.3773 0912,-0.14034956,-0.13570281,-0.14226535,0.07017450,0.13570280,-0.1422 6532,0.07017448,0.,-0.05335206,-0.00000278,0.,0.71399796,0.,-0.0015683 7,-0.01414593,-0.00135716,0.00078327,-0.01414643,0.00135716,0.00078327 ,-0.01414643,0.,-0.11189096,-0.08621340,0.09690016,0.05594525,-0.08621 334,-0.09690017,0.05594524,-0.08621334,0.,0.00000214,-0.05628361,0.,0. 00000244,0.35736333||0.,0.00001705,0.00003797,0.00001477,-0.00000853,0 .00003797,-0.00001477,-0.00000853,0.00003797,0.,-0.00000529,0.00003672 ,0.00000458,0.00000265,0.00003672,-0.00000458,0.00000265,0.00003672,0. ,0.,-0.00025034,0.,0.,0.00002625|||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 02 20:56:19 2018.