Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7544. 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 07-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\bg1417\Desktop\3rdyearlab\nh3bh3_opt_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 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.82317 -0.47526 -1.09718 H -0.82317 -0.47526 -1.09718 H 0. 0.95051 -1.09718 H -1.01427 0.58559 1.24195 H 0. -1.17118 1.24195 H 1.01427 0.58559 1.24195 N 0. 0. -0.73121 B 0. 0. 0.93683 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 0.823167 -0.475256 -1.097176 2 1 0 -0.823167 -0.475256 -1.097176 3 1 0 0.000000 0.950512 -1.097176 4 1 0 -1.014272 0.585590 1.241947 5 1 0 0.000000 -1.171181 1.241947 6 1 0 1.014272 0.585590 1.241947 7 7 0 0.000000 0.000000 -0.731211 8 5 0 0.000000 0.000000 0.936834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646334 0.000000 3 H 1.646334 1.646334 0.000000 4 H 3.158018 2.575541 2.575541 0.000000 5 H 2.575541 2.575541 3.158018 2.028544 0.000000 6 H 2.575541 3.158018 2.575541 2.028544 2.028544 7 N 1.018530 1.018530 1.018530 2.294563 2.294563 8 B 2.245143 2.245143 2.245143 1.210272 1.210272 6 7 8 6 H 0.000000 7 N 2.294563 0.000000 8 B 1.210272 1.668045 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 0.950512 1.097176 2 1 0 -0.823167 -0.475256 1.097176 3 1 0 0.823167 -0.475256 1.097176 4 1 0 0.000000 -1.171181 -1.241947 5 1 0 -1.014272 0.585590 -1.241947 6 1 0 1.014272 0.585590 -1.241947 7 7 0 0.000000 0.000000 0.731211 8 5 0 0.000000 0.000000 -0.936834 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4688761 17.4971340 17.4971340 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 40.4335656667 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) = -83.2246897859 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2562281. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 7.00D-06 7.32D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.67D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.48D-15 1.31D-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 23.73 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 -- -14.41345 -6.67473 -0.94747 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50382 -0.34685 -0.26696 -0.26696 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18569 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24948 0.45503 0.45503 0.47856 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66867 0.78890 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88732 0.95645 0.95645 0.99926 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44142 1.54885 1.54885 Alpha virt. eigenvalues -- 1.66053 1.76047 1.76047 2.00537 2.08658 Alpha virt. eigenvalues -- 2.18125 2.18125 2.27003 2.27003 2.29421 Alpha virt. eigenvalues -- 2.44286 2.44286 2.44791 2.69113 2.69113 Alpha virt. eigenvalues -- 2.72528 2.90635 2.90635 3.03976 3.16328 Alpha virt. eigenvalues -- 3.21857 3.21857 3.40174 3.40174 3.63711 Alpha virt. eigenvalues -- 4.11330 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41345 -6.67473 -0.94747 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13833 0.00000 0.27403 2 2S -0.00040 0.00134 0.01201 0.00000 0.15461 3 3PX 0.00000 0.00000 0.00000 0.01218 0.00000 4 3PY 0.00008 -0.00013 -0.01846 0.00000 -0.00934 5 3PZ 0.00003 -0.00023 -0.00529 0.00000 -0.00655 6 2 H 1S 0.00022 0.00012 0.13833 -0.23731 -0.13701 7 2S -0.00040 0.00134 0.01201 -0.13390 -0.07730 8 3PX -0.00007 0.00011 0.01599 -0.00396 -0.00932 9 3PY -0.00004 0.00007 0.00923 -0.00932 0.00680 10 3PZ 0.00003 -0.00023 -0.00529 0.00567 0.00327 11 3 H 1S 0.00022 0.00012 0.13833 0.23731 -0.13701 12 2S -0.00040 0.00134 0.01201 0.13390 -0.07730 13 3PX 0.00007 -0.00011 -0.01599 -0.00396 0.00932 14 3PY -0.00004 0.00007 0.00923 0.00932 0.00680 15 3PZ 0.00003 -0.00023 -0.00529 -0.00567 0.00327 16 4 H 1S 0.00004 -0.00063 0.00782 0.00000 -0.02017 17 2S 0.00008 0.00506 0.00791 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 0.00782 -0.01747 0.01009 22 2S 0.00008 0.00506 0.00791 -0.01676 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 0.00782 0.01747 0.01009 27 2S 0.00008 0.00506 0.00791 0.01676 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 N 1S 0.99264 -0.00011 -0.20476 0.00000 0.00000 32 2S 0.03475 0.00002 0.42800 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.49486 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.49486 35 2PZ 0.00085 0.00036 0.06406 0.00000 0.00000 36 3S 0.00450 0.00153 0.43475 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.25311 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.25311 39 3PZ -0.00033 -0.00170 0.02090 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01242 41 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01242 42 4ZZ -0.00847 -0.00058 -0.00781 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.01948 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01948 46 8 B 1S -0.00001 0.99298 -0.02702 0.00000 0.00000 47 2S -0.00017 0.05629 0.03782 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.04740 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.04740 50 2PZ 0.00021 0.00146 0.04151 0.00000 0.00000 51 3S -0.00073 -0.02599 -0.01979 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00183 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.00183 54 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00920 -0.00343 0.00000 0.00079 56 4YY 0.00000 -0.00920 -0.00343 0.00000 -0.00079 57 4ZZ 0.00046 -0.00923 0.01343 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50382 -0.34685 -0.26696 -0.26696 0.02812 1 1 H 1S 0.06605 0.04112 -0.06625 0.00000 -0.06475 2 2S 0.03297 0.06121 -0.06974 0.00000 -0.84313 3 3PX 0.00000 0.00000 0.00000 -0.00172 0.00000 4 3PY -0.00613 -0.00294 0.00109 0.00000 -0.01190 5 3PZ 0.00819 0.00994 -0.00226 0.00000 -0.00243 6 2 H 1S 0.06605 0.04112 0.03312 0.05737 -0.06475 7 2S 0.03297 0.06121 0.03487 0.06040 -0.84313 8 3PX 0.00531 0.00254 0.00122 0.00039 0.01031 9 3PY 0.00306 0.00147 -0.00102 0.00122 0.00595 10 3PZ 0.00819 0.00994 0.00113 0.00195 -0.00243 11 3 H 1S 0.06605 0.04112 0.03312 -0.05737 -0.06475 12 2S 0.03297 0.06121 0.03487 -0.06040 -0.84313 13 3PX -0.00531 -0.00254 -0.00122 0.00039 -0.01031 14 3PY 0.00306 0.00147 -0.00102 -0.00122 0.00595 15 3PZ 0.00819 0.00994 0.00113 -0.00195 -0.00243 16 4 H 1S -0.10011 0.13728 -0.27185 0.00000 0.01760 17 2S -0.07590 0.14671 -0.31815 0.00000 -0.10484 18 3PX 0.00000 0.00000 0.00000 0.00542 0.00000 19 3PY -0.00731 0.00599 -0.00558 0.00000 0.00167 20 3PZ -0.00295 -0.00065 -0.00495 0.00000 -0.00460 21 5 H 1S -0.10011 0.13728 0.13593 -0.23543 0.01760 22 2S -0.07590 0.14671 0.15907 -0.27553 -0.10484 23 3PX -0.00633 0.00519 0.00476 -0.00283 0.00144 24 3PY 0.00366 -0.00299 0.00267 0.00476 -0.00083 25 3PZ -0.00295 -0.00065 0.00248 -0.00429 -0.00460 26 6 H 1S -0.10011 0.13728 0.13593 0.23543 0.01760 27 2S -0.07590 0.14671 0.15907 0.27553 -0.10484 28 3PX 0.00633 -0.00519 -0.00476 -0.00283 -0.00144 29 3PY 0.00366 -0.00299 0.00267 -0.00476 -0.00083 30 3PZ -0.00295 -0.00065 0.00248 0.00429 -0.00460 31 7 N 1S 0.01272 0.05036 0.00000 0.00000 -0.13141 32 2S -0.02600 -0.12073 0.00000 0.00000 0.19932 33 2PX 0.00000 0.00000 0.00000 -0.07184 0.00000 34 2PY 0.00000 0.00000 -0.07184 0.00000 0.00000 35 2PZ 0.39130 0.37982 0.00000 0.00000 0.16059 36 3S -0.05308 -0.22909 0.00000 0.00000 1.77354 37 3PX 0.00000 0.00000 0.00000 -0.02328 0.00000 38 3PY 0.00000 0.00000 -0.02328 0.00000 0.00000 39 3PZ 0.24659 0.25585 0.00000 0.00000 0.30166 40 4XX 0.00143 -0.00033 0.00554 0.00000 -0.04114 41 4YY 0.00143 -0.00033 -0.00554 0.00000 -0.04114 42 4ZZ -0.00289 0.01056 0.00000 0.00000 -0.02855 43 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.01587 0.00000 45 4YZ 0.00000 0.00000 -0.01587 0.00000 0.00000 46 8 B 1S 0.16038 -0.09557 0.00000 0.00000 -0.01374 47 2S -0.24175 0.16426 0.00000 0.00000 0.01911 48 2PX 0.00000 0.00000 0.00000 0.37432 0.00000 49 2PY 0.00000 0.00000 0.37432 0.00000 0.00000 50 2PZ -0.07417 -0.23490 0.00000 0.00000 -0.11819 51 3S -0.15356 0.14017 0.00000 0.00000 0.21117 52 3PX 0.00000 0.00000 0.00000 0.15728 0.00000 53 3PY 0.00000 0.00000 0.15728 0.00000 0.00000 54 3PZ -0.01270 -0.04992 0.00000 0.00000 -0.22372 55 4XX 0.00313 0.01772 0.02099 0.00000 -0.00123 56 4YY 0.00313 0.01772 -0.02099 0.00000 -0.00123 57 4ZZ -0.01030 -0.03163 0.00000 0.00000 -0.00570 58 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00597 0.00000 60 4YZ 0.00000 0.00000 -0.00597 0.00000 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10580 0.10580 0.18569 0.22058 0.22058 1 1 H 1S 0.00000 0.13878 -0.04223 0.00000 -0.05445 2 2S 0.00000 1.57204 -0.43332 0.00000 -0.10252 3 3PX 0.00816 0.00000 0.00000 -0.00143 0.00000 4 3PY 0.00000 0.00462 -0.00205 0.00000 -0.00099 5 3PZ 0.00000 0.00572 0.00399 0.00000 -0.01847 6 2 H 1S 0.12019 -0.06939 -0.04223 0.04716 0.02723 7 2S 1.36142 -0.78602 -0.43332 0.08879 0.05126 8 3PX -0.00143 0.00553 0.00178 -0.00110 0.00019 9 3PY -0.00553 -0.00496 0.00102 0.00019 -0.00132 10 3PZ 0.00495 -0.00286 0.00399 0.01599 0.00923 11 3 H 1S -0.12019 -0.06939 -0.04223 -0.04716 0.02723 12 2S -1.36142 -0.78602 -0.43332 -0.08879 0.05126 13 3PX -0.00143 -0.00553 -0.00178 -0.00110 -0.00019 14 3PY 0.00553 -0.00496 0.00102 -0.00019 -0.00132 15 3PZ -0.00495 -0.00286 0.00399 -0.01599 0.00923 16 4 H 1S 0.00000 -0.00735 0.04527 0.00000 0.10422 17 2S 0.00000 0.02688 0.31481 0.00000 1.89359 18 3PX -0.00215 0.00000 0.00000 0.01724 0.00000 19 3PY 0.00000 0.00041 -0.00391 0.00000 -0.00005 20 3PZ 0.00000 0.00358 0.01322 0.00000 -0.00018 21 5 H 1S 0.00637 0.00368 0.04527 0.09025 -0.05211 22 2S -0.02327 -0.01344 0.31481 1.63990 -0.94680 23 3PX -0.00085 0.00075 -0.00339 0.00428 0.00749 24 3PY -0.00075 0.00171 0.00196 0.00749 0.01292 25 3PZ -0.00310 -0.00179 0.01322 -0.00015 0.00009 26 6 H 1S -0.00637 0.00368 0.04527 -0.09025 -0.05211 27 2S 0.02327 -0.01344 0.31481 -1.63990 -0.94680 28 3PX -0.00085 -0.00075 0.00339 0.00428 -0.00749 29 3PY 0.00075 0.00171 0.00196 -0.00749 0.01292 30 3PZ 0.00310 -0.00179 0.01322 0.00015 0.00009 31 7 N 1S 0.00000 0.00000 0.02417 0.00000 0.00000 32 2S 0.00000 0.00000 -0.04950 0.00000 0.00000 33 2PX 0.41470 0.00000 0.00000 -0.00583 0.00000 34 2PY 0.00000 -0.41470 0.00000 0.00000 -0.00583 35 2PZ 0.00000 0.00000 0.33382 0.00000 0.00000 36 3S 0.00000 0.00000 -0.17916 0.00000 0.00000 37 3PX 0.99867 0.00000 0.00000 -0.19406 0.00000 38 3PY 0.00000 -0.99867 0.00000 0.00000 -0.19406 39 3PZ 0.00000 0.00000 0.80220 0.00000 0.00000 40 4XX 0.00000 -0.01255 -0.00649 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0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00003 0.00027 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00007 -0.00002 -0.00001 47 2S 0.02550 0.04450 0.00098 0.00033 0.00008 48 2PX 0.05852 0.06298 0.00037 0.00066 0.00031 49 2PY 0.01951 0.02099 0.00066 0.00007 0.00010 50 2PZ 0.00485 0.00519 0.00013 0.00004 0.00009 51 3S 0.02295 0.04358 0.00036 0.00012 0.00002 52 3PX 0.02847 0.04517 -0.00002 0.00012 0.00005 53 3PY 0.00949 0.01506 0.00012 0.00010 0.00002 54 3PZ 0.00131 0.00202 0.00002 0.00001 0.00002 55 4XX 0.00350 0.00488 0.00006 -0.00001 0.00001 56 4YY -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 57 4ZZ -0.00074 -0.00269 -0.00002 -0.00001 -0.00001 58 4XY 0.00298 0.00116 0.00003 0.00000 0.00002 59 4XZ 0.00035 0.00014 0.00000 0.00001 -0.00001 60 4YZ 0.00012 0.00005 0.00001 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05992 32 2S -0.02647 0.39928 33 2PX 0.00000 0.00000 0.50009 34 2PY 0.00000 0.00000 0.00000 0.50009 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60297 36 3S -0.03326 0.33388 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20253 40 4XX -0.00065 -0.00516 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00516 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00050 0.00000 0.00000 0.00729 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00094 0.01636 0.00000 0.00000 0.04450 51 3S 0.00059 -0.00896 0.00000 0.00000 0.00205 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ -0.00015 0.00188 0.00000 0.00000 0.00656 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00049 57 4ZZ -0.00014 0.00360 0.00000 0.00000 0.00744 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00061 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 36 37 38 39 40 36 3S 0.48866 37 3PX 0.00000 0.12921 38 3PY 0.00000 0.00000 0.12921 39 3PZ 0.00000 0.00000 0.00000 0.25341 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00025 0.00000 0.00000 -0.00273 0.00000 47 2S -0.00443 0.00000 0.00000 0.01608 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.04505 0.00000 0.00000 0.05581 -0.00009 51 3S -0.02823 0.00000 0.00000 0.00223 -0.00003 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 0.00979 0.00000 0.00000 0.00777 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00333 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00333 0.00000 57 4ZZ 0.00847 0.00000 0.00000 0.00915 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00009 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00052 54 3PZ 0.00006 -0.00032 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 B 1S 2.04320 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.28472 49 2PY 0.00000 0.00000 0.00000 0.28472 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12481 51 3S -0.02515 0.09823 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07332 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07332 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01532 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08859 52 3PX 0.00000 0.04948 53 3PY 0.00000 0.00000 0.04948 54 3PZ 0.00000 0.00000 0.00000 0.00549 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00363 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00172 57 4ZZ -0.00037 0.00275 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 H 1S 0.50808 2 2S 0.16571 3 3PX 0.00417 4 3PY 0.01324 5 3PZ 0.00657 6 2 H 1S 0.50808 7 2S 0.16571 8 3PX 0.01097 9 3PY 0.00643 10 3PZ 0.00657 11 3 H 1S 0.50808 12 2S 0.16571 13 3PX 0.01097 14 3PY 0.00643 15 3PZ 0.00657 16 4 H 1S 0.52240 17 2S 0.58898 18 3PX 0.00107 19 3PY 0.00363 20 3PZ 0.00090 21 5 H 1S 0.52240 22 2S 0.58898 23 3PX 0.00299 24 3PY 0.00171 25 3PZ 0.00090 26 6 H 1S 0.52240 27 2S 0.58898 28 3PX 0.00299 29 3PY 0.00171 30 3PZ 0.00090 31 7 N 1S 1.99170 32 2S 0.78808 33 2PX 0.80883 34 2PY 0.80883 35 2PZ 0.92294 36 3S 0.84751 37 3PX 0.43256 38 3PY 0.43256 39 3PZ 0.57277 40 4XX -0.01100 41 4YY -0.01100 42 4ZZ -0.01309 43 4XY 0.00459 44 4XZ 0.00813 45 4YZ 0.00813 46 8 B 1S 1.99158 47 2S 0.51483 48 2PX 0.60221 49 2PY 0.60221 50 2PZ 0.31528 51 3S 0.33524 52 3PX 0.25534 53 3PY 0.25534 54 3PZ 0.04269 55 4XX 0.01262 56 4YY 0.01262 57 4ZZ 0.00904 58 4XY 0.00958 59 4XZ 0.00280 60 4YZ 0.00280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419033 -0.021375 -0.021375 0.003398 -0.001439 -0.001439 2 H -0.021375 0.419033 -0.021375 -0.001439 -0.001439 0.003398 3 H -0.021375 -0.021375 0.419033 -0.001439 0.003398 -0.001439 4 H 0.003398 -0.001439 -0.001439 0.766760 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003398 -0.020038 0.766760 -0.020038 6 H -0.001439 0.003398 -0.001439 -0.020038 -0.020038 0.766760 7 N 0.338484 0.338484 0.338484 -0.027527 -0.027527 -0.027527 8 B -0.017521 -0.017521 -0.017521 0.417308 0.417308 0.417308 7 8 1 H 0.338484 -0.017521 2 H 0.338484 -0.017521 3 H 0.338484 -0.017521 4 H -0.027527 0.417308 5 H -0.027527 0.417308 6 H -0.027527 0.417308 7 N 6.475878 0.182808 8 B 0.182808 3.582024 Mulliken charges: 1 1 H 0.302235 2 H 0.302235 3 H 0.302235 4 H -0.116985 5 H -0.116985 6 H -0.116985 7 N -0.591556 8 B 0.035808 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315148 8 B -0.315148 APT charges: 1 1 H 0.180483 2 H 0.180488 3 H 0.180488 4 H -0.235441 5 H -0.235439 6 H -0.235439 7 N -0.363063 8 B 0.527911 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178395 8 B -0.178408 Electronic spatial extent (au): = 117.9678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5671 Tot= 5.5671 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5775 YY= -15.5775 ZZ= -16.1050 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1758 YY= 0.1758 ZZ= -0.3517 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5908 ZZZ= 18.4075 XYY= 0.0000 XXY= -1.5908 XXZ= 8.1099 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1099 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3047 YYYY= -34.3047 ZZZZ= -106.7337 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7834 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4349 XXZZ= -23.5280 YYZZ= -23.5280 XXYZ= -0.7834 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043356566665D+01 E-N=-2.729530720662D+02 KE= 8.236612349993D+01 Symmetry A' KE= 7.822385739839D+01 Symmetry A" KE= 4.142266101539D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413450 21.956805 2 (A1)--O -6.674732 10.799473 3 (A1)--O -0.947471 1.854130 4 (E)--O -0.547839 1.348062 5 (E)--O -0.547839 1.348062 6 (A1)--O -0.503819 1.216800 7 (A1)--O -0.346850 1.213588 8 (E)--O -0.266965 0.723071 9 (E)--O -0.266965 0.723071 10 (A1)--V 0.028115 1.063363 11 (E)--V 0.105800 1.056191 12 (E)--V 0.105800 1.056191 13 (A1)--V 0.185689 1.078631 14 (E)--V 0.220579 0.666621 15 (E)--V 0.220579 0.666621 16 (A1)--V 0.249483 1.207750 17 (E)--V 0.455027 1.389849 18 (E)--V 0.455027 1.389849 19 (A1)--V 0.478556 1.641732 20 (E)--V 0.652915 1.724062 21 (E)--V 0.652915 1.724062 22 (A1)--V 0.668670 2.060218 23 (A1)--V 0.788896 2.229074 24 (E)--V 0.801343 2.818013 25 (E)--V 0.801343 2.818013 26 (A1)--V 0.887316 2.302925 27 (E)--V 0.956450 2.076216 28 (E)--V 0.956450 2.076216 29 (A1)--V 0.999257 2.324782 30 (E)--V 1.185017 2.115960 31 (E)--V 1.185017 2.115960 32 (A1)--V 1.441424 2.588990 33 (E)--V 1.548847 2.505492 34 (E)--V 1.548847 2.505492 35 (A1)--V 1.660529 2.851350 36 (E)--V 1.760474 2.729610 37 (E)--V 1.760474 2.729610 38 (A2)--V 2.005371 2.906827 39 (A2)--V 2.086582 2.772266 40 (E)--V 2.181247 3.442728 41 (E)--V 2.181247 3.442728 42 (E)--V 2.270030 3.108897 43 (E)--V 2.270030 3.108897 44 (A1)--V 2.294208 3.614544 45 (E)--V 2.442863 3.301248 46 (E)--V 2.442863 3.301248 47 (A1)--V 2.447907 3.174112 48 (E)--V 2.691133 3.489586 49 (E)--V 2.691133 3.489586 50 (A1)--V 2.725277 3.722833 51 (E)--V 2.906354 3.974138 52 (E)--V 2.906354 3.974138 53 (A1)--V 3.039765 4.390395 54 (A1)--V 3.163280 5.631847 55 (E)--V 3.218567 4.591083 56 (E)--V 3.218567 4.591083 57 (E)--V 3.401740 5.214005 58 (E)--V 3.401740 5.214005 59 (A1)--V 3.637115 7.738455 60 (A1)--V 4.113305 9.217545 Total kinetic energy from orbitals= 8.236612349993D+01 Exact polarizability: 24.114 0.000 24.113 0.000 0.000 22.960 Approx polarizability: 31.248 0.000 31.248 0.000 0.000 26.350 ******************************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 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) 0.56155 0.09980 2 H 1 S Ryd( 2S) 0.00110 0.55191 3 H 1 px Ryd( 2p) 0.00022 2.29790 4 H 1 py Ryd( 2p) 0.00056 2.91461 5 H 1 pz Ryd( 2p) 0.00031 2.37532 6 H 2 S Val( 1S) 0.56155 0.09980 7 H 2 S Ryd( 2S) 0.00110 0.55191 8 H 2 px Ryd( 2p) 0.00048 2.76044 9 H 2 py Ryd( 2p) 0.00031 2.45208 10 H 2 pz Ryd( 2p) 0.00031 2.37532 11 H 3 S Val( 1S) 0.56155 0.09980 12 H 3 S Ryd( 2S) 0.00110 0.55191 13 H 3 px Ryd( 2p) 0.00048 2.76044 14 H 3 py Ryd( 2p) 0.00031 2.45208 15 H 3 pz Ryd( 2p) 0.00031 2.37532 16 H 4 S Val( 1S) 1.05826 0.04377 17 H 4 S Ryd( 2S) 0.00014 0.80214 18 H 4 px Ryd( 2p) 0.00001 2.33147 19 H 4 py Ryd( 2p) 0.00029 2.90338 20 H 4 pz Ryd( 2p) 0.00008 2.33611 21 H 5 S Val( 1S) 1.05826 0.04377 22 H 5 S Ryd( 2S) 0.00014 0.80214 23 H 5 px Ryd( 2p) 0.00022 2.76040 24 H 5 py Ryd( 2p) 0.00008 2.47445 25 H 5 pz Ryd( 2p) 0.00008 2.33611 26 H 6 S Val( 1S) 1.05826 0.04377 27 H 6 S Ryd( 2S) 0.00014 0.80214 28 H 6 px Ryd( 2p) 0.00022 2.76040 29 H 6 py Ryd( 2p) 0.00008 2.47445 30 H 6 pz Ryd( 2p) 0.00008 2.33611 31 N 7 S Cor( 1S) 1.99973 -14.26086 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39029 34 N 7 S Ryd( 4S) 0.00000 3.83669 35 N 7 px Val( 2p) 1.44427 -0.27995 36 N 7 px Ryd( 3p) 0.00047 0.76247 37 N 7 py Val( 2p) 1.44427 -0.27995 38 N 7 py Ryd( 3p) 0.00047 0.76247 39 N 7 pz Val( 2p) 1.62700 -0.30121 40 N 7 pz Ryd( 3p) 0.00337 0.80006 41 N 7 dxy Ryd( 3d) 0.00029 2.38688 42 N 7 dxz Ryd( 3d) 0.00112 2.16315 43 N 7 dyz Ryd( 3d) 0.00112 2.16315 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38688 45 N 7 dz2 Ryd( 3d) 0.00004 2.30050 46 B 8 S Cor( 1S) 1.99948 -6.58914 47 B 8 S Val( 2S) 0.85109 0.04262 48 B 8 S Ryd( 3S) 0.00019 0.80487 49 B 8 S Ryd( 4S) 0.00001 3.57330 50 B 8 px Val( 2p) 0.95387 0.11540 51 B 8 px Ryd( 3p) 0.00097 0.44956 52 B 8 py Val( 2p) 0.95387 0.11540 53 B 8 py Ryd( 3p) 0.00097 0.44956 54 B 8 pz Val( 2p) 0.40527 0.09573 55 B 8 pz Ryd( 3p) 0.00133 0.48326 56 B 8 dxy Ryd( 3d) 0.00093 1.98393 57 B 8 dxz Ryd( 3d) 0.00008 1.70332 58 B 8 dyz Ryd( 3d) 0.00008 1.70332 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98393 60 B 8 dz2 Ryd( 3d) 0.00143 1.93860 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43626 0.00000 0.56155 0.00219 0.56374 H 2 0.43626 0.00000 0.56155 0.00219 0.56374 H 3 0.43626 0.00000 0.56155 0.00219 0.56374 H 4 -0.05878 0.00000 1.05826 0.00052 1.05878 H 5 -0.05878 0.00000 1.05826 0.00052 1.05878 H 6 -0.05878 0.00000 1.05826 0.00052 1.05878 N 7 -0.96195 1.99973 5.95403 0.00819 7.96195 B 8 -0.17049 1.99948 3.16409 0.00692 5.17049 ======================================================================= * Total * 0.00000 3.99921 13.97755 0.02324 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97755 ( 99.8397% of 14) Natural Minimal Basis 17.97676 ( 99.8709% of 18) Natural Rydberg Basis 0.02324 ( 0.1291% 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) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95497 0.04503 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95576 ( 99.684% of 14) ================== ============================ Total Lewis 17.95497 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03582 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04503 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* 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 7 s( 21.52%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3436 0.0045 0.0000 0.0000 0.0199 -0.0113 -0.0020 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* 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 7 s( 21.52%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 -0.4639 0.0081 0.0001 0.7067 0.0127 0.4080 0.0073 -0.3436 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0020 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* 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 7 s( 21.52%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.7067 0.0127 -0.4080 -0.0073 0.3436 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0020 4. (1.99084) BD ( 1) H 4 - B 8 ( 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 8 s( 28.17%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2261 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 5. (1.99084) BD ( 1) H 5 - B 8 ( 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 8 s( 28.17%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7067 0.0060 0.4080 -0.0035 -0.2261 -0.0155 -0.0219 0.0035 -0.0020 0.0127 -0.0157 6. (1.99084) BD ( 1) H 6 - B 8 ( 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 8 s( 28.17%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7067 -0.0060 0.4080 -0.0035 -0.2261 -0.0155 0.0219 -0.0035 -0.0020 0.0127 -0.0157 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.37%)p 1.83( 64.63%)d 0.00( 0.00%) -0.0001 -0.5945 -0.0160 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8028 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.11%) 0.4256* B 8 s( 15.50%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3931 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.22%)p 0.10( 8.78%) 0.0017 0.9551 0.0000 -0.0414 0.2934 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( 8.78%)p10.39( 91.22%) 0.0002 0.2963 0.0000 0.1387 -0.9450 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.22%)p 0.10( 8.78%) 0.0017 0.9551 0.0359 0.0207 0.2934 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( 8.78%)p10.39( 91.22%) 0.0002 0.2963 -0.1201 -0.0694 -0.9450 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.22%)p 0.10( 8.78%) 0.0017 0.9551 -0.0359 0.0207 0.2934 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( 8.78%)p10.39( 91.22%) 0.0002 0.2963 0.1201 -0.0694 -0.9450 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9898 0.0000 -0.0340 0.1382 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.14%)p99.99( 99.86%) 25. (0.00001) RY*( 4) H 4 s( 1.92%)p51.15( 98.08%) 26. (0.00014) RY*( 1) H 5 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9898 -0.0294 0.0170 0.1382 27. (0.00001) RY*( 2) H 5 s( 0.10%)p99.99( 99.90%) 28. (0.00001) RY*( 3) H 5 s( 0.03%)p99.99( 99.97%) 29. (0.00001) RY*( 4) H 5 s( 1.92%)p51.15( 98.08%) 30. (0.00014) RY*( 1) H 6 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9898 0.0294 0.0170 0.1382 31. (0.00001) RY*( 2) H 6 s( 0.10%)p99.99( 99.90%) 32. (0.00001) RY*( 3) H 6 s( 0.03%)p99.99( 99.97%) 33. (0.00001) RY*( 4) H 6 s( 1.92%)p51.15( 98.08%) 34. (0.00048) RY*( 1) N 7 s( 59.92%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7732 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6132 0.0000 0.0000 0.0000 0.0000 -0.1535 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0566 0.0000 0.0000 0.0000 0.0000 -0.2203 0.9734 0.0000 0.0000 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0566 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2203 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.61%)p 1.59( 61.32%)d 0.00( 0.07%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.57%)d52.63( 97.58%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.47%)d 0.08( 7.53%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 -0.1268 0.2434 0.0000 0.0000 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.47%)d 0.08( 7.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 0.2434 -0.1268 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.72( 93.55%)d 2.50( 4.61%) 0.0000 0.0148 -0.0572 0.1223 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9661 0.0000 0.0000 0.0000 0.0000 0.2147 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.15%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.81%)d54.35( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.83%)d16.17( 94.17%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 6.02%)d15.60( 93.98%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d61.19( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.74%)p 6.83( 5.06%)d99.99( 94.19%) 54. (0.00813) BD*( 1) H 1 - N 7 ( 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%) -0.5278* N 7 s( 21.52%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3436 0.0045 0.0000 0.0000 0.0199 -0.0113 -0.0020 55. (0.00813) BD*( 1) H 2 - N 7 ( 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%) -0.5278* N 7 s( 21.52%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 -0.4639 0.0081 0.0001 0.7067 0.0127 0.4080 0.0073 -0.3436 -0.0045 -0.0098 0.0172 0.0099 -0.0057 0.0020 56. (0.00813) BD*( 1) H 3 - N 7 ( 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%) -0.5278* N 7 s( 21.52%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 0.7067 0.0127 -0.4080 -0.0073 0.3436 0.0045 -0.0098 0.0172 -0.0099 0.0057 -0.0020 57. (0.00206) BD*( 1) H 4 - B 8 ( 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 8 s( 28.17%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0070 0.2261 0.0155 0.0000 0.0000 -0.0040 0.0253 0.0157 58. (0.00206) BD*( 1) H 5 - B 8 ( 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 8 s( 28.17%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7067 -0.0060 -0.4080 0.0035 0.2261 0.0155 0.0219 -0.0035 0.0020 -0.0127 0.0157 59. (0.00206) BD*( 1) H 6 - B 8 ( 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 8 s( 28.17%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7067 0.0060 -0.4080 0.0035 0.2261 0.0155 -0.0219 0.0035 0.0020 -0.0127 0.0157 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.37%)p 1.83( 64.63%)d 0.00( 0.00%) 0.0001 0.5945 0.0160 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8028 0.0435 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.89%) -0.9049* B 8 s( 15.50%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -0.0205 0.0002 0.0000 0.0000 0.0000 0.0000 0.9175 0.0261 0.0000 0.0000 0.0000 0.0000 0.0507 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 7 111.1 270.0 -- -- -- 67.3 90.0 1.7 2. BD ( 1) H 2 - N 7 111.1 30.0 -- -- -- 67.3 210.0 1.7 3. BD ( 1) H 3 - N 7 111.1 150.0 -- -- -- 67.3 330.0 1.7 4. BD ( 1) H 4 - B 8 75.4 90.0 -- -- -- 106.6 270.0 2.0 5. BD ( 1) H 5 - B 8 75.4 330.0 -- -- -- 106.6 150.0 2.0 6. BD ( 1) H 6 - B 8 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 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99648 -0.67481 60(g),45(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67481 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67481 60(g) 4. BD ( 1) H 4 - B 8 1.99084 -0.33976 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99084 -0.33976 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99084 -0.33976 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59811 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26074 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58921 60(g) 10. RY*( 1) H 1 0.00119 0.71912 11. RY*( 2) H 1 0.00022 2.29790 12. RY*( 3) H 1 0.00021 2.15236 13. RY*( 4) H 1 0.00001 2.96022 14. RY*( 1) H 2 0.00119 0.71912 15. RY*( 2) H 2 0.00022 2.29790 16. RY*( 3) H 2 0.00021 2.15236 17. RY*( 4) H 2 0.00001 2.96022 18. RY*( 1) H 3 0.00119 0.71912 19. RY*( 2) H 3 0.00022 2.29790 20. RY*( 3) H 3 0.00021 2.15236 21. RY*( 4) H 3 0.00001 2.96022 22. RY*( 1) H 4 0.00014 0.83230 23. RY*( 2) H 4 0.00001 2.33147 24. RY*( 3) H 4 0.00001 2.90573 25. RY*( 4) H 4 0.00001 2.30141 26. RY*( 1) H 5 0.00014 0.83230 27. RY*( 2) H 5 0.00001 2.76226 28. RY*( 3) H 5 0.00001 2.47493 29. RY*( 4) H 5 0.00001 2.30141 30. RY*( 1) H 6 0.00014 0.83230 31. RY*( 2) H 6 0.00001 2.76226 32. RY*( 3) H 6 0.00001 2.47493 33. RY*( 4) H 6 0.00001 2.30141 34. RY*( 1) N 7 0.00048 1.25754 35. RY*( 2) N 7 0.00032 2.28945 36. RY*( 3) N 7 0.00032 2.28945 37. RY*( 4) N 7 0.00003 0.95525 38. RY*( 5) N 7 0.00000 3.82311 39. RY*( 6) N 7 0.00000 2.25245 40. RY*( 7) N 7 0.00000 0.76444 41. RY*( 8) N 7 0.00000 0.76605 42. RY*( 9) N 7 0.00000 2.25083 43. RY*( 10) N 7 0.00000 2.29867 44. RY*( 1) B 8 0.00100 0.54811 45. RY*( 2) B 8 0.00100 0.54811 46. RY*( 3) B 8 0.00067 0.60702 47. RY*( 4) B 8 0.00002 0.82434 48. RY*( 5) B 8 0.00000 3.51465 49. RY*( 6) B 8 0.00000 1.95160 50. RY*( 7) B 8 0.00000 1.63086 51. RY*( 8) B 8 0.00000 1.63817 52. RY*( 9) B 8 0.00000 1.94430 53. RY*( 10) B 8 0.00000 1.83579 54. BD*( 1) H 1 - N 7 0.00813 0.41811 55. BD*( 1) H 2 - N 7 0.00813 0.41811 56. BD*( 1) H 3 - N 7 0.00813 0.41811 57. BD*( 1) H 4 - B 8 0.00206 0.48660 58. BD*( 1) H 5 - B 8 0.00206 0.48660 59. BD*( 1) H 6 - B 8 0.00206 0.48660 60. BD*( 1) N 7 - B 8 0.00526 0.26751 ------------------------------- Total Lewis 17.95497 ( 99.7498%) Valence non-Lewis 0.03582 ( 0.1990%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0590 -0.0428 -0.0066 23.0658 23.0711 41.6772 Low frequencies --- 265.1032 632.3076 639.8596 Diagonal vibrational polarizability: 2.5507846 2.5508031 5.0121158 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 A1 E Frequencies -- 265.0960 632.3076 639.8596 Red. masses -- 1.0078 4.9909 1.0452 Frc consts -- 0.0417 1.1757 0.2521 IR Inten -- 0.0000 13.9560 3.5853 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 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 0.03 0.00 4 5 6 E E E Frequencies -- 639.8601 1069.4399 1069.4414 Red. masses -- 1.0452 1.3346 1.3346 Frc consts -- 0.2521 0.8993 0.8993 IR Inten -- 3.5829 40.5584 40.5606 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 7 0.05 0.00 0.00 0.00 -0.11 0.00 0.11 0.00 0.00 8 5 0.03 0.00 0.00 0.00 0.14 0.00 -0.14 0.00 0.00 7 8 9 A1 E E Frequencies -- 1197.0238 1203.8056 1203.8058 Red. masses -- 1.1454 1.0610 1.0610 Frc consts -- 0.9670 0.9059 0.9059 IR Inten -- 108.9795 3.5099 3.5106 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 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 10 11 12 A1 E E Frequencies -- 1330.7279 1676.6175 1676.6181 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2304 1.7481 1.7481 IR Inten -- 113.3951 27.5212 27.5214 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 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A1 E E Frequencies -- 2469.0360 2528.8811 2528.8815 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6702 4.2111 4.2111 IR Inten -- 67.2994 231.4114 231.3868 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 -0.02 0.00 0.00 0.00 0.78 0.22 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 16 17 18 A1 E E Frequencies -- 3463.5448 3580.1629 3580.1632 Red. masses -- 1.0271 1.0921 1.0921 Frc consts -- 7.2592 8.2471 8.2471 IR Inten -- 2.5023 27.8456 27.8457 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 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56470 103.14496 103.14496 X 0.00000 0.35913 0.93329 Y 0.00000 0.93329 -0.35913 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52595 0.83973 0.83973 Rotational constants (GHZ): 73.46888 17.49713 17.49713 Zero-point vibrational energy 183957.4 (Joules/Mol) 43.96687 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.41 909.75 920.61 920.61 1538.68 (Kelvin) 1538.69 1722.25 1732.01 1732.01 1914.62 2412.28 2412.28 3552.39 3638.49 3638.49 4983.26 5151.05 5151.05 Zero-point correction= 0.070066 (Hartree/Particle) Thermal correction to Energy= 0.073906 Thermal correction to Enthalpy= 0.074851 Thermal correction to Gibbs Free Energy= 0.047605 Sum of electronic and zero-point Energies= -83.154624 Sum of electronic and thermal Energies= -83.150783 Sum of electronic and thermal Enthalpies= -83.149839 Sum of electronic and thermal Free Energies= -83.177085 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.377 12.004 57.343 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.014 Vibrational 44.600 6.043 3.097 Vibration 1 0.671 1.737 1.628 Q Log10(Q) Ln(Q) Total Bot 0.126853D-21 -21.896700 -50.419014 Total V=0 0.214388D+11 10.331201 23.788470 Vib (Bot) 0.966559D-32 -32.014772 -73.716736 Vib (Bot) 1 0.730834D+00 -0.136181 -0.313569 Vib (V=0) 0.163354D+01 0.213129 0.490747 Vib (V=0) 1 0.138550D+01 0.141608 0.326064 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192899D+04 3.285329 7.564749 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001036 0.000000598 0.000083601 2 1 0.000001036 0.000000598 0.000083601 3 1 0.000000000 -0.000001197 0.000083601 4 1 0.000180694 -0.000104324 -0.000081740 5 1 0.000000000 0.000208648 -0.000081740 6 1 -0.000180694 -0.000104324 -0.000081740 7 7 0.000000000 0.000000000 -0.000129036 8 5 0.000000000 0.000000000 0.000123453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208648 RMS 0.000092084 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 --- 0.00268 0.01763 0.01763 0.04247 0.05835 Eigenvalues --- 0.05835 0.08910 0.08910 0.12366 0.14027 Eigenvalues --- 0.14027 0.19822 0.30419 0.50757 0.50757 Eigenvalues --- 0.61253 0.94719 0.94719 Angle between quadratic step and forces= 45.58 degrees. ClnCor: largest displacement from symmetrization is 1.99D-08 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.96D-16 for atom 5. TrRot= 0.000000 0.000000 -0.000056 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.55556 0.00000 0.00000 0.00029 0.00029 1.55585 Y1 -0.89810 0.00000 0.00000 -0.00017 -0.00017 -0.89827 Z1 -2.07336 0.00008 0.00000 0.00128 0.00123 -2.07214 X2 -1.55556 0.00000 0.00000 -0.00029 -0.00029 -1.55585 Y2 -0.89810 0.00000 0.00000 -0.00017 -0.00017 -0.89827 Z2 -2.07336 0.00008 0.00000 0.00128 0.00123 -2.07214 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.79621 0.00000 0.00000 0.00033 0.00033 1.79654 Z3 -2.07336 0.00008 0.00000 0.00128 0.00123 -2.07214 X4 -1.91670 0.00018 0.00000 0.00072 0.00072 -1.91597 Y4 1.10661 -0.00010 0.00000 -0.00042 -0.00042 1.10619 Z4 2.34694 -0.00008 0.00000 -0.00100 -0.00106 2.34588 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.21321 0.00021 0.00000 0.00083 0.00083 -2.21238 Z5 2.34694 -0.00008 0.00000 -0.00100 -0.00106 2.34588 X6 1.91670 -0.00018 0.00000 -0.00072 -0.00072 1.91597 Y6 1.10661 -0.00010 0.00000 -0.00042 -0.00042 1.10619 Z6 2.34694 -0.00008 0.00000 -0.00100 -0.00106 2.34588 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 -1.38179 -0.00013 0.00000 0.00006 0.00000 -1.38179 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 1.77036 0.00012 0.00000 -0.00044 -0.00050 1.76986 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.001227 0.001800 YES RMS Displacement 0.000663 0.001200 YES Predicted change in Energy=-5.137113D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L5-028|Freq|RB3LYP|6-31G(d,p)|B1H6N1|BG1417 |07-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||nh3bh3||0,1|H,0.8231671517,-0.4752557771,-1.09717623|H,-0.82316715 16,-0.4752557772,-1.09717623|H,0.,0.9505115526,-1.09717623|H,-1.014272 1508,0.5855902987,1.24194719|H,0.,-1.1711805991,1.24194719|H,1.0142721 507,0.5855902988,1.24194719|N,0.,-0.0000000006,-0.73121149|B,0.,-0.000 0000006,0.93683351||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.2246898 |RMSD=5.658e-009|RMSF=9.208e-005|ZeroPoint=0.0700657|Thermal=0.0739065 |Dipole=0.,0.,-2.19025|DipoleDeriv=0.1798174,0.0138796,0.0322782,0.013 8796,0.1958442,-0.0186358,0.0525605,-0.0303458,0.1657875,0.1798193,-0. 0138791,-0.0322751,-0.0138794,0.1958432,-0.0186354,-0.0525511,-0.03033 99,0.1658005,0.203857,-0.0000012,0.0000011,-0.0000009,0.1718055,0.0372 687,-0.0000004,0.0606806,0.1658005,-0.3300475,0.1301534,0.0762731,0.13 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58,0.00000008,0.11191593,-0.08635158,0.00135139,-0.00078023,-0.0141240 1,0.00000025,0.00155906,-0.01412450,-0.00135006,-0.00077974,-0.0141245 0,-0.00000209,0.00000121,0.35808293,0.00166411,-0.00054432,0.02013060, 0.00166436,0.00054446,-0.02013055,0.00072130,0.00000003,-0.00000008,-0 .15456823,0.06820025,0.02850781,-0.03644175,0.00000022,0.00000012,-0.1 5456834,-0.06820026,-0.02850720,-0.05336489,-0.00000076,-0.00000186,0. 39489314,-0.00054432,0.00103558,-0.01162241,0.00054450,0.00103566,-0.0 1162229,-0.00000002,0.00197872,0.02324471,0.06820025,-0.07581737,-0.01 645899,0.00000016,-0.19394365,0.03291735,-0.06820020,-0.07581706,-0.01 645878,-0.00000076,-0.05336576,0.00000108,0.,0.39489315,0.00233396,-0. 00134751,-0.00483397,-0.00233396,-0.00134745,-0.00483364,-0.00000005,0 .00269500,-0.00483364,0.03577137,-0.02065261,-0.04199835,0.00000021,0. 04130714,-0.04199756,-0.03577293,-0.02065375,-0.04199756,0.00000236,-0 .00000136,-0.05665427,0.00000044,-0.00000026,0.19714672||0.00000104,-0 .00000060,-0.00008360,-0.00000104,-0.00000060,-0.00008360,0.,0.0000012 0,-0.00008360,-0.00018069,0.00010432,0.00008174,0.,-0.00020865,0.00008 174,0.00018069,0.00010432,0.00008174,0.,0.,0.00012904,0.,0.,-0.0001234 5|||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 07 19:57:31 2019.