Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13140. 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 08-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\md5317\Desktop\2ndyearlab\NH3BH3\monaly_nh3bh3_freq.ch k 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 0.9506 0. 1.09695 H -0.4753 0.82324 1.09695 H -0.4753 -0.82324 1.09695 H -1.17082 0. -1.24139 H 0.58541 1.01396 -1.24139 H 0.58541 -1.01396 -1.24139 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 0.950597 0.000000 1.096949 2 1 0 -0.475299 0.823241 1.096949 3 1 0 -0.475299 -0.823241 1.096949 4 1 0 -1.170817 0.000000 -1.241392 5 1 0 0.585409 1.013957 -1.241392 6 1 0 0.585408 -1.013957 -1.241392 7 5 0 0.000000 0.000000 -0.937210 8 7 0 0.000000 0.000000 0.731340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646483 0.000000 3 H 1.646483 1.646482 0.000000 4 H 3.157251 2.574745 2.574745 0.000000 5 H 2.574745 2.574745 3.157251 2.027915 0.000000 6 H 2.574745 3.157251 2.574745 2.027914 2.027914 7 B 2.245315 2.245315 2.245315 1.209686 1.209686 8 N 1.018482 1.018482 1.018482 2.294010 2.294010 6 7 8 6 H 0.000000 7 B 1.209685 0.000000 8 N 2.294010 1.668550 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950597 1.096949 2 1 0 -0.823241 -0.475299 1.096949 3 1 0 0.823241 -0.475299 1.096949 4 1 0 0.000000 -1.170817 -1.241392 5 1 0 -1.013957 0.585408 -1.241392 6 1 0 1.013957 0.585408 -1.241392 7 5 0 0.000000 0.000000 -0.937210 8 7 0 0.000000 0.000000 0.731340 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4911362 17.4949310 17.4949310 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 40.4354552151 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) = -83.2246901062 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 1.23D-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 0.95674 0.95674 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 2.27048 2.27048 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 0.00022 0.00012 0.13834 0.00000 0.27404 2 2S -0.00040 0.00134 0.01202 0.00000 0.15461 3 3PX 0.00000 0.00000 0.00000 0.01218 0.00000 4 3PY 0.00008 -0.00013 -0.01847 0.00000 -0.00935 5 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 6 2 H 1S 0.00022 0.00012 0.13834 -0.23733 -0.13702 7 2S -0.00040 0.00134 0.01202 -0.13389 -0.07730 8 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 9 3PY -0.00004 0.00007 0.00923 -0.00932 0.00680 10 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 11 3 H 1S 0.00022 0.00012 0.13834 0.23733 -0.13702 12 2S -0.00040 0.00134 0.01202 0.13389 -0.07730 13 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 14 3PY -0.00004 0.00007 0.00923 0.00932 0.00680 15 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 16 4 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02020 17 2S 0.00008 0.00507 0.00792 0.00000 -0.01935 18 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 19 3PY 0.00001 0.00030 0.00134 0.00000 -0.00044 20 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 21 5 H 1S 0.00004 -0.00063 0.00783 -0.01749 0.01010 22 2S 0.00008 0.00507 0.00792 -0.01675 0.00967 23 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 24 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 25 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 26 6 H 1S 0.00004 -0.00063 0.00783 0.01749 0.01010 27 2S 0.00008 0.00507 0.00792 0.01675 0.00967 28 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 29 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 30 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 31 7 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 0.04739 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.04739 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 -0.00180 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00180 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00342 0.00000 0.00079 41 4YY 0.00000 -0.00921 -0.00342 0.00000 -0.00079 42 4ZZ 0.00046 -0.00924 0.01342 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00729 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00729 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 0.49483 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 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 0.25308 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.25308 54 3PZ -0.00033 -0.00171 0.02087 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 56 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 57 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.01947 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01947 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 0.06597 0.04115 0.00000 -0.06623 -0.06475 2 2S 0.03291 0.06126 0.00000 -0.06967 -0.84312 3 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 4 3PY -0.00612 -0.00294 0.00000 0.00110 -0.01190 5 3PZ 0.00819 0.00996 0.00000 -0.00226 -0.00242 6 2 H 1S 0.06597 0.04115 0.05736 0.03312 -0.06475 7 2S 0.03291 0.06126 0.06034 0.03484 -0.84312 8 3PX 0.00530 0.00255 0.00039 0.00122 0.01031 9 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 10 3PZ 0.00819 0.00996 0.00195 0.00113 -0.00242 11 3 H 1S 0.06597 0.04115 -0.05736 0.03312 -0.06475 12 2S 0.03291 0.06126 -0.06034 0.03484 -0.84312 13 3PX -0.00530 -0.00255 0.00039 -0.00122 -0.01031 14 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 15 3PZ 0.00819 0.00996 -0.00195 0.00113 -0.00242 16 4 H 1S -0.10031 0.13718 0.00000 -0.27190 0.01757 17 2S -0.07605 0.14660 0.00000 -0.31807 -0.10514 18 3PX 0.00000 0.00000 0.00543 0.00000 0.00000 19 3PY -0.00732 0.00599 0.00000 -0.00559 0.00167 20 3PZ -0.00295 -0.00066 0.00000 -0.00495 -0.00460 21 5 H 1S -0.10031 0.13718 -0.23547 0.13595 0.01757 22 2S -0.07605 0.14660 -0.27546 0.15904 -0.10514 23 3PX -0.00634 0.00518 -0.00284 0.00477 0.00144 24 3PY 0.00366 -0.00299 0.00477 0.00267 -0.00083 25 3PZ -0.00295 -0.00066 -0.00428 0.00247 -0.00460 26 6 H 1S -0.10031 0.13718 0.23547 0.13595 0.01757 27 2S -0.07605 0.14660 0.27546 0.15904 -0.10514 28 3PX 0.00634 -0.00518 -0.00284 -0.00477 -0.00144 29 3PY 0.00366 -0.00299 -0.00477 0.00267 -0.00083 30 3PZ -0.00295 -0.00066 0.00428 0.00247 -0.00460 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 0.37443 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.37443 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 0.15714 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15714 0.00000 39 3PZ -0.01269 -0.05005 0.00000 0.00000 -0.22379 40 4XX 0.00310 0.01771 0.00000 0.02100 -0.00123 41 4YY 0.00310 0.01771 0.00000 -0.02100 -0.00123 42 4ZZ -0.01024 -0.03164 0.00000 0.00000 -0.00570 43 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00595 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00595 0.00000 46 8 N 1S 0.01264 0.05037 0.00000 0.00000 -0.13142 47 2S -0.02579 -0.12074 0.00000 0.00000 0.19933 48 2PX 0.00000 0.00000 -0.07189 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.07189 0.00000 50 2PZ 0.39085 0.38035 0.00000 0.00000 0.16042 51 3S -0.05286 -0.22915 0.00000 0.00000 1.77353 52 3PX 0.00000 0.00000 -0.02330 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.02330 0.00000 54 3PZ 0.24639 0.25629 0.00000 0.00000 0.30136 55 4XX 0.00143 -0.00034 0.00000 0.00554 -0.04114 56 4YY 0.00143 -0.00034 0.00000 -0.00554 -0.04114 57 4ZZ -0.00290 0.01056 0.00000 0.00000 -0.02856 58 4XY 0.00000 0.00000 0.00640 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01586 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 0.13869 0.00000 -0.04228 0.00000 -0.05433 2 2S 1.57222 0.00000 -0.43326 0.00000 -0.10385 3 3PX 0.00000 0.00816 0.00000 -0.00143 0.00000 4 3PY 0.00462 0.00000 -0.00205 0.00000 -0.00099 5 3PZ 0.00571 0.00000 0.00400 0.00000 -0.01847 6 2 H 1S -0.06935 0.12011 -0.04228 0.04705 0.02716 7 2S -0.78611 1.36158 -0.43326 0.08993 0.05192 8 3PX 0.00553 -0.00142 0.00178 -0.00110 0.00019 9 3PY -0.00497 -0.00553 0.00103 0.00019 -0.00132 10 3PZ -0.00285 0.00494 0.00400 0.01600 0.00923 11 3 H 1S -0.06935 -0.12011 -0.04228 -0.04705 0.02716 12 2S -0.78611 -1.36158 -0.43326 -0.08993 0.05192 13 3PX -0.00553 -0.00142 -0.00178 -0.00110 -0.00019 14 3PY -0.00497 0.00553 0.00103 -0.00019 -0.00132 15 3PZ -0.00285 -0.00494 0.00400 -0.01600 0.00923 16 4 H 1S -0.00724 0.00000 0.04537 0.00000 0.10412 17 2S 0.02773 0.00000 0.31367 0.00000 1.89581 18 3PX 0.00000 -0.00215 0.00000 0.01726 0.00000 19 3PY 0.00041 0.00000 -0.00390 0.00000 -0.00003 20 3PZ 0.00358 0.00000 0.01321 0.00000 -0.00016 21 5 H 1S 0.00362 0.00627 0.04537 0.09017 -0.05206 22 2S -0.01386 -0.02401 0.31367 1.64182 -0.94790 23 3PX 0.00075 -0.00085 -0.00338 0.00429 0.00749 24 3PY 0.00172 -0.00075 0.00195 0.00749 0.01294 25 3PZ -0.00179 -0.00310 0.01321 -0.00014 0.00008 26 6 H 1S 0.00362 -0.00627 0.04537 -0.09017 -0.05206 27 2S -0.01386 0.02401 0.31367 -1.64182 -0.94790 28 3PX -0.00075 -0.00085 0.00338 0.00429 -0.00749 29 3PY 0.00172 0.00075 0.00195 -0.00749 0.01294 30 3PZ -0.00179 0.00310 0.01321 0.00014 0.00008 31 7 B 1S 0.00000 0.00000 -0.03315 0.00000 0.00000 32 2S 0.00000 0.00000 0.02383 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 0.36114 0.00000 0.00000 36 3S 0.00000 0.00000 0.16973 0.00000 0.00000 37 3PX 0.00000 -0.14093 0.00000 1.89468 0.00000 38 3PY 0.14093 0.00000 0.00000 0.00000 1.89468 39 3PZ 0.00000 0.00000 1.36137 0.00000 0.00000 40 4XX -0.00413 0.00000 0.01403 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-0.00001 0.00001 41 4YY -0.00027 -0.00080 -0.00001 -0.00001 -0.00001 42 4ZZ -0.00074 -0.00269 -0.00002 -0.00001 -0.00001 43 4XY 0.00298 0.00116 0.00003 0.00000 0.00002 44 4XZ 0.00034 0.00014 0.00000 0.00001 -0.00001 45 4YZ 0.00011 0.00005 0.00001 0.00000 0.00000 46 8 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00143 0.00000 0.00000 0.00000 48 2PX -0.00002 -0.00058 0.00000 0.00000 0.00000 49 2PY -0.00001 -0.00019 0.00000 0.00000 0.00000 50 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 52 3PX -0.00010 -0.00059 0.00000 0.00000 0.00000 53 3PY -0.00003 -0.00020 0.00000 0.00000 0.00000 54 3PZ -0.00194 -0.00993 0.00002 0.00001 0.00011 55 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00011 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00003 0.00027 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 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 -0.00395 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 0.01633 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 0.04939 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 0.60307 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 0.50810 2 2S 0.16571 3 3PX 0.00417 4 3PY 0.01324 5 3PZ 0.00657 6 2 H 1S 0.50810 7 2S 0.16571 8 3PX 0.01097 9 3PY 0.00643 10 3PZ 0.00657 11 3 H 1S 0.50810 12 2S 0.16571 13 3PX 0.01097 14 3PY 0.00643 15 3PZ 0.00657 16 4 H 1S 0.52257 17 2S 0.58877 18 3PX 0.00108 19 3PY 0.00364 20 3PZ 0.00090 21 5 H 1S 0.52257 22 2S 0.58877 23 3PX 0.00300 24 3PY 0.00172 25 3PZ 0.00090 26 6 H 1S 0.52257 27 2S 0.58877 28 3PX 0.00300 29 3PY 0.00172 30 3PZ 0.00090 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 0.25511 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 0.00280 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 0.419002 -0.021365 -0.021365 0.003400 -0.001437 -0.001437 2 H -0.021365 0.419002 -0.021365 -0.001437 -0.001437 0.003400 3 H -0.021365 -0.021365 0.419002 -0.001437 0.003400 -0.001437 4 H 0.003400 -0.001437 -0.001437 0.766690 -0.020045 -0.020045 5 H -0.001437 -0.001437 0.003400 -0.020045 0.766690 -0.020045 6 H -0.001437 0.003400 -0.001437 -0.020045 -0.020045 0.766690 7 B -0.017511 -0.017511 -0.017511 0.417385 0.417385 0.417385 8 N 0.338499 0.338499 0.338499 -0.027558 -0.027558 -0.027558 7 8 1 H -0.017511 0.338499 2 H -0.017511 0.338499 3 H -0.017511 0.338499 4 H 0.417385 -0.027558 5 H 0.417385 -0.027558 6 H 0.417385 -0.027558 7 B 3.581743 0.182683 8 N 0.182683 6.476227 Mulliken charges: 1 1 H 0.302213 2 H 0.302213 3 H 0.302213 4 H -0.116952 5 H -0.116952 6 H -0.116952 7 B 0.035952 8 N -0.591734 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314904 8 N 0.314904 APT charges: 1 1 H 0.180525 2 H 0.180530 3 H 0.180530 4 H -0.235335 5 H -0.235333 6 H -0.235333 7 B 0.527906 8 N -0.363502 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178095 8 N 0.178082 Electronic spatial extent (au): = 117.9514 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= 18.3871 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= -106.7160 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= 4.043545521510D+01 E-N=-2.729590463096D+02 KE= 8.236778588193D+01 Symmetry A' KE= 7.822499711985D+01 Symmetry A" KE= 4.142788762083D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413327 21.956804 2 (A1)--O -6.674593 10.799435 3 (A1)--O -0.947357 1.854120 4 (E)--O -0.547793 1.348012 5 (E)--O -0.547793 1.348012 6 (A1)--O -0.503741 1.215932 7 (A1)--O -0.346771 1.214813 8 (E)--O -0.267079 0.723382 9 (E)--O -0.267079 0.723382 10 (A1)--V 0.028173 1.063304 11 (E)--V 0.105889 1.056011 12 (E)--V 0.105889 1.056011 13 (A1)--V 0.185536 1.079142 14 (E)--V 0.220710 0.666319 15 (E)--V 0.220710 0.666319 16 (A1)--V 0.249616 1.207045 17 (E)--V 0.454912 1.389403 18 (E)--V 0.454912 1.389403 19 (A1)--V 0.478586 1.641361 20 (E)--V 0.652874 1.724091 21 (E)--V 0.652874 1.724091 22 (A1)--V 0.668720 2.060954 23 (A1)--V 0.788819 2.227502 24 (E)--V 0.801453 2.818099 25 (E)--V 0.801453 2.818099 26 (A1)--V 0.887408 2.303553 27 (E)--V 0.956735 2.076655 28 (E)--V 0.956735 2.076655 29 (A1)--V 0.999534 2.325230 30 (E)--V 1.185022 2.115901 31 (E)--V 1.185022 2.115901 32 (A1)--V 1.441502 2.589444 33 (E)--V 1.548961 2.505596 34 (E)--V 1.548961 2.505596 35 (A1)--V 1.660703 2.851529 36 (E)--V 1.760829 2.730266 37 (E)--V 1.760829 2.730266 38 (A2)--V 2.005338 2.906729 39 (A2)--V 2.086510 2.772351 40 (E)--V 2.181256 3.442332 41 (E)--V 2.181256 3.442332 42 (E)--V 2.270477 3.109833 43 (E)--V 2.270477 3.109833 44 (A1)--V 2.294318 3.614230 45 (E)--V 2.443372 3.301951 46 (E)--V 2.443372 3.301951 47 (A1)--V 2.447659 3.173991 48 (E)--V 2.691870 3.490308 49 (E)--V 2.691870 3.490308 50 (A1)--V 2.724928 3.722333 51 (E)--V 2.906720 3.974293 52 (E)--V 2.906720 3.974293 53 (A1)--V 3.040932 4.392912 54 (A1)--V 3.163750 5.630099 55 (E)--V 3.219273 4.594717 56 (E)--V 3.219273 4.594717 57 (E)--V 3.402082 5.213049 58 (E)--V 3.402082 5.213049 59 (A1)--V 3.636818 7.739139 60 (A1)--V 4.113425 9.217200 Total kinetic energy from orbitals= 8.236778588193D+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) 0.56158 0.09991 2 H 1 S Ryd( 2S) 0.00110 0.55193 3 H 1 px Ryd( 2p) 0.00022 2.29802 4 H 1 py Ryd( 2p) 0.00056 2.91490 5 H 1 pz Ryd( 2p) 0.00031 2.37519 6 H 2 S Val( 1S) 0.56158 0.09991 7 H 2 S Ryd( 2S) 0.00110 0.55193 8 H 2 px Ryd( 2p) 0.00048 2.76068 9 H 2 py Ryd( 2p) 0.00031 2.45224 10 H 2 pz Ryd( 2p) 0.00031 2.37519 11 H 3 S Val( 1S) 0.56158 0.09991 12 H 3 S Ryd( 2S) 0.00110 0.55193 13 H 3 px Ryd( 2p) 0.00048 2.76068 14 H 3 py Ryd( 2p) 0.00031 2.45224 15 H 3 pz Ryd( 2p) 0.00031 2.37519 16 H 4 S Val( 1S) 1.05830 0.04398 17 H 4 S Ryd( 2S) 0.00014 0.80205 18 H 4 px Ryd( 2p) 0.00001 2.33181 19 H 4 py Ryd( 2p) 0.00029 2.90440 20 H 4 pz Ryd( 2p) 0.00008 2.33613 21 H 5 S Val( 1S) 1.05830 0.04398 22 H 5 S Ryd( 2S) 0.00014 0.80205 23 H 5 px Ryd( 2p) 0.00022 2.76125 24 H 5 py Ryd( 2p) 0.00008 2.47495 25 H 5 pz Ryd( 2p) 0.00008 2.33613 26 H 6 S Val( 1S) 1.05830 0.04398 27 H 6 S Ryd( 2S) 0.00014 0.80205 28 H 6 px Ryd( 2p) 0.00022 2.76125 29 H 6 py Ryd( 2p) 0.00008 2.47495 30 H 6 pz Ryd( 2p) 0.00008 2.33613 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 1.98526 42 B 7 dxz Ryd( 3d) 0.00008 1.70303 43 B 7 dyz Ryd( 3d) 0.00008 1.70303 44 B 7 dx2y2 Ryd( 3d) 0.00093 1.98526 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 0.43623 0.00000 0.56158 0.00219 0.56377 H 2 0.43623 0.00000 0.56158 0.00219 0.56377 H 3 0.43623 0.00000 0.56158 0.00219 0.56377 H 4 -0.05882 0.00000 1.05830 0.00052 1.05882 H 5 -0.05882 0.00000 1.05830 0.00052 1.05882 H 6 -0.05882 0.00000 1.05830 0.00052 1.05882 B 7 -0.17023 1.99948 3.16385 0.00690 5.17023 N 8 -0.96199 1.99973 5.95407 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( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) 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. (1.99649) BD ( 1) H 1 - N 8 ( 27.86%) 0.5279* H 1 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 2. (1.99649) BD ( 1) H 2 - N 8 ( 27.86%) 0.5279* H 2 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 3. (1.99649) BD ( 1) H 3 - N 8 ( 27.86%) 0.5279* H 3 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 4. (1.99085) BD ( 1) H 4 - B 7 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.87%) 0.6846* 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 5. (1.99085) BD ( 1) H 5 - B 7 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* 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 6. (1.99085) BD ( 1) H 6 - B 7 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.87%) 0.6846* 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 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. (0.00119) RY*( 1) H 1 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0000 -0.0415 0.2942 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.0000 0.1385 -0.9447 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0359 0.0207 0.2942 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 16. (0.00021) RY*( 3) H 2 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.1200 -0.0693 -0.9447 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0359 0.0207 0.2942 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 20. (0.00021) RY*( 3) H 3 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.1200 -0.0693 -0.9447 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0000 -0.0349 0.1392 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.15%)p99.99( 99.85%) 25. (0.00001) RY*( 4) H 4 s( 1.95%)p50.36( 98.05%) 26. (0.00014) RY*( 1) H 5 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0302 0.0174 0.1392 27. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 1.95%)p50.36( 98.05%) 30. (0.00014) RY*( 1) H 6 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0302 0.0174 0.1392 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 6 s( 1.95%)p50.36( 98.05%) 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. (0.00811) BD*( 1) H 1 - N 8 ( 72.14%) 0.8493* H 1 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 55. (0.00811) BD*( 1) H 2 - N 8 ( 72.14%) 0.8493* H 2 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 56. (0.00811) BD*( 1) H 3 - N 8 ( 72.14%) 0.8493* H 3 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 57. (0.00205) BD*( 1) H 4 - B 7 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.13%) -0.7289* B 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 58. (0.00205) BD*( 1) H 5 - B 7 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 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 59. (0.00205) BD*( 1) H 6 - B 7 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.13%) -0.7289* B 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 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 - N 8 111.0 270.0 -- -- -- 67.3 90.0 1.7 2. BD ( 1) H 2 - N 8 111.0 30.0 -- -- -- 67.3 210.0 1.7 3. BD ( 1) H 3 - N 8 111.0 150.0 -- -- -- 67.3 330.0 1.7 4. BD ( 1) H 4 - B 7 75.4 90.0 -- -- -- 106.6 270.0 2.0 5. BD ( 1) H 5 - B 7 75.4 330.0 -- -- -- 106.6 150.0 2.0 6. BD ( 1) H 6 - B 7 75.4 210.0 -- -- -- 106.6 30.0 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 8 / 35. RY*( 2) B 7 0.52 1.22 0.023 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 2.15 0.76 0.036 4. BD ( 1) H 4 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 2.15 0.76 0.036 5. BD ( 1) H 5 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 2.15 0.76 0.036 6. BD ( 1) H 6 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.47 1.02 0.034 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.47 1.02 0.034 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - 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 - N 8 1.99649 -0.67478 60(g),35(v) 2. BD ( 1) H 2 - N 8 1.99649 -0.67478 60(g) 3. BD ( 1) H 3 - N 8 1.99649 -0.67478 60(g) 4. BD ( 1) H 4 - B 7 1.99085 -0.33992 54(v),60(g) 5. BD ( 1) H 5 - B 7 1.99085 -0.33992 56(v),60(g) 6. BD ( 1) H 6 - B 7 1.99085 -0.33992 55(v),60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59763 54(g),55(g),56(g),10(v) 14(v),18(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 0.00119 0.72008 11. RY*( 2) H 1 0.00022 2.29802 12. RY*( 3) H 1 0.00021 2.15141 13. RY*( 4) H 1 0.00001 2.96040 14. RY*( 1) H 2 0.00119 0.72008 15. RY*( 2) H 2 0.00022 2.29802 16. RY*( 3) H 2 0.00021 2.15141 17. RY*( 4) H 2 0.00001 2.96040 18. RY*( 1) H 3 0.00119 0.72008 19. RY*( 2) H 3 0.00022 2.29802 20. RY*( 3) H 3 0.00021 2.15141 21. RY*( 4) H 3 0.00001 2.96040 22. RY*( 1) H 4 0.00014 0.83263 23. RY*( 2) H 4 0.00001 2.33181 24. RY*( 3) H 4 0.00001 2.90681 25. RY*( 4) H 4 0.00001 2.30094 26. RY*( 1) H 5 0.00014 0.83263 27. RY*( 2) H 5 0.00001 2.76317 28. RY*( 3) H 5 0.00001 2.47545 29. RY*( 4) H 5 0.00001 2.30094 30. RY*( 1) H 6 0.00014 0.83263 31. RY*( 2) H 6 0.00001 2.76317 32. RY*( 3) H 6 0.00001 2.47545 33. RY*( 4) H 6 0.00001 2.30094 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 3.51432 39. RY*( 6) B 7 0.00000 1.95295 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 - N 8 0.00811 0.41827 55. BD*( 1) H 2 - N 8 0.00811 0.41827 56. BD*( 1) H 3 - N 8 0.00811 0.41827 57. BD*( 1) H 4 - B 7 0.00205 0.48727 58. BD*( 1) H 5 - B 7 0.00205 0.48727 59. BD*( 1) H 6 - B 7 0.00205 0.48727 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 --- -0.2081 -0.0609 -0.0066 10.0986 16.5503 16.5595 Low frequencies --- 263.0248 631.3813 638.8710 Diagonal vibrational polarizability: 2.5458822 2.5458996 5.0344391 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 -- 263.0091 631.3813 638.8707 Red. masses -- 1.0078 5.0024 1.0452 Frc consts -- 0.0411 1.1749 0.2513 IR Inten -- 0.0000 14.1068 3.5598 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 0.00 0.00 0.00 0.00 -0.36 0.00 -0.17 0.59 2 1 0.22 -0.39 0.00 0.00 0.00 -0.36 0.02 -0.20 -0.29 3 1 0.22 0.39 0.00 0.00 0.00 -0.36 -0.02 -0.20 -0.29 4 1 -0.36 0.00 0.00 0.00 0.03 0.29 0.00 -0.11 0.46 5 1 0.18 0.32 0.00 0.03 -0.02 0.29 -0.02 -0.14 -0.23 6 1 0.18 -0.32 0.00 -0.03 -0.02 0.29 0.02 -0.14 -0.23 7 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 -- 638.8713 1068.9184 1068.9199 Red. masses -- 1.0452 1.3343 1.3343 Frc consts -- 0.2513 0.8982 0.8982 IR Inten -- 3.5574 40.5328 40.5350 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.00 0.00 0.07 -0.45 -0.13 0.00 0.00 2 1 -0.18 0.02 -0.51 -0.03 0.11 0.22 -0.08 0.03 -0.39 3 1 -0.18 -0.02 0.51 0.03 0.11 0.22 -0.08 -0.03 0.39 4 1 -0.15 0.00 0.00 0.00 -0.04 0.63 0.17 0.00 0.00 5 1 -0.12 -0.02 0.40 -0.06 -0.14 -0.31 0.07 0.06 -0.55 6 1 -0.12 0.02 -0.40 0.06 -0.14 -0.31 0.07 -0.06 0.55 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 -- 1196.1860 1203.2624 1203.2626 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9653 0.9050 0.9050 IR Inten -- 109.1248 3.4905 3.4912 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 4 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 5 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 6 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 7 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 -- 1329.7375 1676.5228 1676.5233 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2285 1.7480 1.7480 IR Inten -- 113.5836 27.5307 27.5309 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 2 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 3 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 7 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 -- 2472.4387 2532.8593 2532.8597 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6800 4.2245 4.2245 IR Inten -- 67.1039 231.1511 231.1262 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 2 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.21 5 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 6 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 7 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 -- 3463.9508 3580.8331 3580.8335 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2606 8.2503 8.2503 IR Inten -- 2.5134 27.8815 27.8816 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 2 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 3 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 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 -- 24.55726 103.15795 103.15795 X 0.00000 0.55492 0.83190 Y 0.00000 0.83190 -0.55492 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52701 0.83962 0.83962 Rotational constants (GHZ): 73.49114 17.49493 17.49493 Zero-point vibrational energy 183981.1 (Joules/Mol) 43.97254 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.41 908.42 919.19 919.19 1537.93 (Kelvin) 1537.94 1721.04 1731.22 1731.22 1913.19 2412.14 2412.14 3557.28 3644.22 3644.22 4983.85 5152.01 5152.01 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 0.126227D-21 -21.898847 -50.423958 Total V=0 0.215383D+11 10.333211 23.793099 Vib (Bot) 0.961816D-32 -32.016908 -73.721655 Vib (Bot) 1 0.737400D+00 -0.132297 -0.304625 Vib (V=0) 0.164116D+01 0.215150 0.495402 Vib (V=0) 1 0.139093D+01 0.143306 0.329974 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 0.000003570 0.000000000 -0.000040729 2 1 -0.000001785 0.000003092 -0.000040729 3 1 -0.000001785 -0.000003092 -0.000040729 4 1 -0.000016534 0.000000000 -0.000037762 5 1 0.000008267 0.000014319 -0.000037762 6 1 0.000008267 -0.000014319 -0.000037762 7 5 0.000000000 0.000000000 0.000242707 8 7 0.000000000 0.000000000 -0.000007232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242707 RMS 0.000053647 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 0.50899 0.50899 Eigenvalues --- 0.61219 0.94761 0.94761 Angle between quadratic step and forces= 38.39 degrees. ClnCor: largest displacement from symmetrization is 7.70D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.11D-15 for atom 1. TrRot= 0.000000 0.000000 0.000147 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.79637 0.00000 0.00000 0.00017 0.00017 1.79654 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 2.07293 -0.00004 0.00000 -0.00077 -0.00063 2.07231 X2 -0.89818 0.00000 0.00000 -0.00008 -0.00008 -0.89827 Y2 1.55570 0.00000 0.00000 0.00015 0.00015 1.55585 Z2 2.07293 -0.00004 0.00000 -0.00077 -0.00063 2.07231 X3 -0.89818 0.00000 0.00000 -0.00008 -0.00008 -0.89827 Y3 -1.55570 0.00000 0.00000 -0.00015 -0.00015 -1.55585 Z3 2.07293 -0.00004 0.00000 -0.00077 -0.00063 2.07231 X4 -2.21252 -0.00002 0.00000 0.00015 0.00015 -2.21238 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -2.34589 -0.00004 0.00000 0.00004 0.00019 -2.34570 X5 1.10626 0.00001 0.00000 -0.00007 -0.00007 1.10619 Y5 1.91610 0.00001 0.00000 -0.00013 -0.00013 1.91597 Z5 -2.34589 -0.00004 0.00000 0.00004 0.00019 -2.34570 X6 1.10626 0.00001 0.00000 -0.00007 -0.00007 1.10619 Y6 -1.91610 -0.00001 0.00000 0.00013 0.00013 -1.91597 Z6 -2.34589 -0.00004 0.00000 0.00004 0.00019 -2.34570 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 0.00139 -1.76968 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 0.000243 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001387 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-1.934793D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-031|Freq|RB3LYP|6-31G(d,p)|B1H6N1|MD531 7|08-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||NH3BH3 frequency and MOs||0,1|H,0.950597,-0.0000003811,1.096949|H ,-0.4752982533,0.8232413894,1.096949|H,-0.4752989134,-0.8232410083,1.0 96949|H,-1.170817,0.0000004694,-1.241392|H,0.5854088232,1.0139569824,- 1.241392|H,0.5854080102,-1.0139574518,-1.241392|B,-0.0000000556,0.,-0. 93721|N,-0.0000000556,0.,0.73134||Version=EM64W-G09RevD.01|State=1-A1| HF=-83.2246901|RMSD=5.635e-009|RMSF=5.365e-005|ZeroPoint=0.0700747|The rmal=0.07392|Dipole=0.,0.,2.1884922|DipoleDeriv=0.1718166,0.,-0.037222 9,0.,0.2037815,0.,-0.0606011,0.,0.1659772,0.1957912,0.0138396,0.018609 ,0.0138399,0.1798079,-0.032234,0.0302954,-0.0524724,0.16599,0.1957912, -0.0138396,0.0186091,-0.0138399,0.1798079,0.032234,0.0302954,0.0524723 ,0.16599,-0.4049537,0.0000001,-0.0879799,0.0000001,-0.1045476,0.,0.013 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0.00000723|||@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 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 19:57:20 2019.