Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2620. 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 21-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dy2917\Desktop\3rdyearlab\NH3BH3\DY2917_NH3BH3_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.82339 -0.47538 1.096 H 0. 0.95077 1.096 H 0.82339 -0.47538 1.096 H -1.01423 0.58556 -1.24159 H 1.01423 0.58556 -1.24159 H 0. -1.17113 -1.24159 N 0. 0. 0.731 B 0. 0. -0.93604 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 -0.823388 -0.475383 1.095998 2 1 0 0.000000 0.950766 1.095998 3 1 0 0.823388 -0.475383 1.095998 4 1 0 -1.014228 0.585565 -1.241587 5 1 0 1.014228 0.585565 -1.241587 6 1 0 0.000000 -1.171130 -1.241587 7 7 0 0.000000 0.000000 0.730998 8 5 0 0.000000 0.000000 -0.936044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646775 0.000000 3 H 1.646775 1.646775 0.000000 4 H 2.574167 2.574167 3.157015 0.000000 5 H 3.157015 2.574167 2.574167 2.028456 0.000000 6 H 2.574167 3.157015 2.574167 2.028456 2.028456 7 N 1.018421 1.018421 1.018421 2.294044 2.294044 8 B 2.243468 2.243468 2.243468 1.210331 1.210331 6 7 8 6 H 0.000000 7 N 2.294044 0.000000 8 B 1.210331 1.667042 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 0.950766 1.095998 2 1 0 0.823388 -0.475383 1.095998 3 1 0 -0.823388 -0.475383 1.095998 4 1 0 1.014228 0.585565 -1.241587 5 1 0 0.000000 -1.171130 -1.241587 6 1 0 -1.014228 0.585565 -1.241587 7 7 0 0.000000 0.000000 0.730998 8 5 0 0.000000 0.000000 -0.936044 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570987 17.5156360 17.5156360 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 40.4454191388 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=2594141. 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) = -83.2246885668 A.U. after 11 cycles NFock= 11 Conv=0.41D-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=2563751. 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= 2.34D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.49D-03 1.59D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.33D-06 6.92D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.73D-05. 7 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.26D-12 7.36D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 3.42D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 85 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 -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10581 0.10581 0.18593 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24957 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66846 0.78881 0.80137 Alpha virt. eigenvalues -- 0.80137 0.88751 0.95638 0.95638 0.99939 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44172 1.54938 1.54938 Alpha virt. eigenvalues -- 1.66113 1.76059 1.76059 2.00501 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27051 2.27051 2.29472 Alpha virt. eigenvalues -- 2.44316 2.44316 2.44821 2.69139 2.69139 Alpha virt. eigenvalues -- 2.72394 2.90688 2.90688 3.03973 3.16386 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40168 3.40168 3.63740 Alpha virt. eigenvalues -- 4.11372 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 1 1 H 1S 0.00022 0.00012 0.13831 0.27404 0.00000 2 2S -0.00040 0.00134 0.01200 0.15445 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.01217 4 3PY 0.00008 -0.00013 -0.01847 -0.00936 0.00000 5 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 6 2 H 1S 0.00022 0.00012 0.13831 -0.13702 0.23732 7 2S -0.00040 0.00134 0.01200 -0.07722 0.13376 8 3PX 0.00007 -0.00011 -0.01599 0.00932 -0.00398 9 3PY -0.00004 0.00007 0.00923 0.00679 0.00932 10 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00566 11 3 H 1S 0.00022 0.00012 0.13831 -0.13702 -0.23732 12 2S -0.00040 0.00134 0.01200 -0.07722 -0.13376 13 3PX -0.00007 0.00011 0.01599 -0.00932 -0.00398 14 3PY -0.00004 0.00007 0.00923 0.00679 -0.00932 15 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00566 16 4 H 1S 0.00004 -0.00063 0.00783 0.01009 0.01748 17 2S 0.00008 0.00506 0.00791 0.00967 0.01675 18 3PX -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 19 3PY -0.00001 -0.00015 -0.00067 0.00057 -0.00059 20 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 21 5 H 1S 0.00004 -0.00063 0.00783 -0.02019 0.00000 22 2S 0.00008 0.00506 0.00791 -0.01934 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00091 24 3PY 0.00001 0.00030 0.00134 -0.00045 0.00000 25 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 26 6 H 1S 0.00004 -0.00063 0.00783 0.01009 -0.01748 27 2S 0.00008 0.00506 0.00791 0.00967 -0.01675 28 3PX 0.00001 0.00026 0.00116 0.00059 -0.00011 29 3PY -0.00001 -0.00015 -0.00067 0.00057 0.00059 30 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 31 7 N 1S 0.99264 -0.00011 -0.20478 0.00000 0.00000 32 2S 0.03475 0.00002 0.42803 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.49486 34 2PY 0.00000 0.00000 0.00000 0.49486 0.00000 35 2PZ 0.00085 0.00036 0.06376 0.00000 0.00000 36 3S 0.00450 0.00151 0.43473 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.25308 38 3PY 0.00000 0.00000 0.00000 0.25308 0.00000 39 3PZ -0.00033 -0.00170 0.02080 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00879 -0.01243 0.00000 41 4YY -0.00828 -0.00020 -0.00879 0.01243 0.00000 42 4ZZ -0.00847 -0.00058 -0.00783 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.01436 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01941 45 4YZ 0.00000 0.00000 0.00000 0.01941 0.00000 46 8 B 1S -0.00001 0.99298 -0.02711 0.00000 0.00000 47 2S -0.00017 0.05630 0.03791 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.04748 49 2PY 0.00000 0.00000 0.00000 0.04748 0.00000 50 2PZ 0.00021 0.00146 0.04165 0.00000 0.00000 51 3S -0.00072 -0.02599 -0.01978 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.00181 53 3PY 0.00000 0.00000 0.00000 -0.00181 0.00000 54 3PZ -0.00024 -0.00133 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00344 0.00078 0.00000 56 4YY 0.00000 -0.00921 -0.00344 -0.00078 0.00000 57 4ZZ 0.00046 -0.00923 0.01348 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00732 60 4YZ 0.00000 0.00000 0.00000 0.00732 0.00000 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 0.02815 1 1 H 1S 0.06605 0.04102 0.00000 -0.06631 -0.06483 2 2S 0.03298 0.06119 0.00000 -0.06979 -0.84330 3 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 4 3PY -0.00613 -0.00293 0.00000 0.00110 -0.01191 5 3PZ 0.00821 0.00995 0.00000 -0.00227 -0.00240 6 2 H 1S 0.06605 0.04102 -0.05743 0.03316 -0.06483 7 2S 0.03298 0.06119 -0.06044 0.03489 -0.84330 8 3PX -0.00531 -0.00254 0.00040 -0.00122 -0.01032 9 3PY 0.00306 0.00146 -0.00122 -0.00101 0.00596 10 3PZ 0.00821 0.00995 -0.00196 0.00113 -0.00240 11 3 H 1S 0.06605 0.04102 0.05743 0.03316 -0.06483 12 2S 0.03298 0.06119 0.06044 0.03489 -0.84330 13 3PX 0.00531 0.00254 0.00040 0.00122 0.01032 14 3PY 0.00306 0.00146 0.00122 -0.00101 0.00596 15 3PZ 0.00821 0.00995 0.00196 0.00113 -0.00240 16 4 H 1S -0.10005 0.13734 0.23542 0.13592 0.01762 17 2S -0.07582 0.14683 0.27552 0.15907 -0.10506 18 3PX 0.00633 -0.00519 -0.00283 -0.00476 -0.00145 19 3PY 0.00365 -0.00299 -0.00476 0.00267 -0.00084 20 3PZ -0.00295 -0.00064 0.00429 0.00248 -0.00459 21 5 H 1S -0.10005 0.13734 0.00000 -0.27184 0.01762 22 2S -0.07582 0.14683 0.00000 -0.31815 -0.10506 23 3PX 0.00000 0.00000 0.00542 0.00000 0.00000 24 3PY -0.00731 0.00599 0.00000 -0.00558 0.00167 25 3PZ -0.00295 -0.00064 0.00000 -0.00496 -0.00459 26 6 H 1S -0.10005 0.13734 -0.23542 0.13592 0.01762 27 2S -0.07582 0.14683 -0.27552 0.15907 -0.10506 28 3PX -0.00633 0.00519 -0.00283 0.00476 0.00145 29 3PY 0.00365 -0.00299 0.00476 0.00267 -0.00084 30 3PZ -0.00295 -0.00064 -0.00429 0.00248 -0.00459 31 7 N 1S 0.01259 0.05025 0.00000 0.00000 -0.13141 32 2S -0.02573 -0.12053 0.00000 0.00000 0.19936 33 2PX 0.00000 0.00000 -0.07196 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.07196 0.00000 35 2PZ 0.39157 0.37974 0.00000 0.00000 0.16051 36 3S -0.05254 -0.22858 0.00000 0.00000 1.77379 37 3PX 0.00000 0.00000 -0.02338 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.02338 0.00000 39 3PZ 0.24666 0.25570 0.00000 0.00000 0.30115 40 4XX 0.00144 -0.00033 0.00000 0.00555 -0.04115 41 4YY 0.00144 -0.00033 0.00000 -0.00555 -0.04115 42 4ZZ -0.00295 0.01051 0.00000 0.00000 -0.02850 43 4XY 0.00000 0.00000 0.00641 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.01588 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01588 0.00000 46 8 B 1S 0.16039 -0.09552 0.00000 0.00000 -0.01385 47 2S -0.24169 0.16419 0.00000 0.00000 0.01918 48 2PX 0.00000 0.00000 0.37427 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.37427 0.00000 50 2PZ -0.07433 -0.23517 0.00000 0.00000 -0.11793 51 3S -0.15364 0.13999 0.00000 0.00000 0.21194 52 3PX 0.00000 0.00000 0.15741 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.15741 0.00000 54 3PZ -0.01274 -0.04990 0.00000 0.00000 -0.22355 55 4XX 0.00315 0.01774 0.00000 0.02099 -0.00124 56 4YY 0.00315 0.01774 0.00000 -0.02099 -0.00124 57 4ZZ -0.01032 -0.03165 0.00000 0.00000 -0.00567 58 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00597 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00597 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10581 0.10581 0.18593 0.22058 0.22058 1 1 H 1S 0.00000 0.13872 -0.04239 0.00000 -0.05440 2 2S 0.00000 1.57230 -0.43354 0.00000 -0.10371 3 3PX -0.00817 0.00000 0.00000 -0.00143 0.00000 4 3PY 0.00000 0.00463 -0.00205 0.00000 -0.00099 5 3PZ 0.00000 0.00571 0.00396 0.00000 -0.01849 6 2 H 1S 0.12014 -0.06936 -0.04239 -0.04711 0.02720 7 2S 1.36165 -0.78615 -0.43354 -0.08982 0.05186 8 3PX 0.00143 -0.00554 -0.00178 -0.00110 -0.00019 9 3PY -0.00554 -0.00497 0.00103 -0.00019 -0.00132 10 3PZ 0.00495 -0.00286 0.00396 -0.01601 0.00925 11 3 H 1S -0.12014 -0.06936 -0.04239 0.04711 0.02720 12 2S -1.36165 -0.78615 -0.43354 0.08982 0.05186 13 3PX 0.00143 0.00554 0.00178 -0.00110 0.00019 14 3PY 0.00554 -0.00497 0.00103 0.00019 -0.00132 15 3PZ -0.00495 -0.00286 0.00396 0.01601 0.00925 16 4 H 1S 0.00630 0.00364 0.04529 -0.09025 -0.05211 17 2S -0.02353 -0.01359 0.31634 -1.63983 -0.94676 18 3PX 0.00085 -0.00076 0.00339 0.00427 -0.00748 19 3PY -0.00076 0.00172 0.00196 -0.00748 0.01291 20 3PZ -0.00310 -0.00179 0.01322 0.00015 0.00009 21 5 H 1S 0.00000 -0.00727 0.04529 0.00000 0.10421 22 2S 0.00000 0.02717 0.31634 0.00000 1.89351 23 3PX 0.00216 0.00000 0.00000 0.01723 0.00000 24 3PY 0.00000 0.00041 -0.00392 0.00000 -0.00005 25 3PZ 0.00000 0.00358 0.01322 0.00000 -0.00017 26 6 H 1S -0.00630 0.00364 0.04529 0.09025 -0.05211 27 2S 0.02353 -0.01359 0.31634 1.63983 -0.94676 28 3PX 0.00085 0.00076 -0.00339 0.00427 0.00748 29 3PY 0.00076 0.00172 0.00196 0.00748 0.01291 30 3PZ 0.00310 -0.00179 0.01322 -0.00015 0.00009 31 7 N 1S 0.00000 0.00000 0.02413 0.00000 0.00000 32 2S 0.00000 0.00000 -0.04924 0.00000 0.00000 33 2PX -0.41461 0.00000 0.00000 -0.00572 0.00000 34 2PY 0.00000 -0.41461 0.00000 0.00000 -0.00572 35 2PZ 0.00000 0.00000 0.33364 0.00000 0.00000 36 3S 0.00000 0.00000 -0.18044 0.00000 0.00000 37 3PX -0.99910 0.00000 0.00000 -0.19395 0.00000 38 3PY 0.00000 -0.99910 0.00000 0.00000 -0.19395 39 3PZ 0.00000 0.00000 0.80218 0.00000 0.00000 40 4XX 0.00000 -0.01256 -0.00647 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0.00000 0.00006 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00011 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 0.02548 0.04448 0.00098 0.00033 0.00008 48 2PX 0.05850 0.06296 0.00037 0.00066 0.00031 49 2PY 0.01950 0.02099 0.00066 0.00007 0.00010 50 2PZ 0.00486 0.00521 0.00013 0.00004 0.00009 51 3S 0.02294 0.04356 0.00036 0.00012 0.00002 52 3PX 0.02849 0.04520 -0.00002 0.00012 0.00005 53 3PY 0.00950 0.01507 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 2.05990 32 2S -0.02646 0.39922 33 2PX 0.00000 0.00000 0.50013 34 2PY 0.00000 0.00000 0.00000 0.50013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60319 36 3S -0.03324 0.33368 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 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00051 0.00000 0.00000 0.00733 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 -0.00095 0.01641 0.00000 0.00000 0.04464 51 3S 0.00059 -0.00896 0.00000 0.00000 0.00209 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 0.00186 0.00000 0.00000 0.00655 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00050 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00050 57 4ZZ -0.00014 0.00362 0.00000 0.00000 0.00747 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 0.48804 37 3PX 0.00000 0.12919 38 3PY 0.00000 0.00000 0.12919 39 3PZ 0.00000 0.00000 0.00000 0.25331 40 4XX -0.00517 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00517 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00763 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 -0.00274 0.00000 47 2S -0.00443 0.00000 0.00000 0.01615 -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 0.04508 0.00000 0.00000 0.05586 -0.00010 51 3S -0.02822 0.00000 0.00000 0.00232 -0.00003 52 3PX 0.00000 -0.00347 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00347 0.00000 0.00000 54 3PZ 0.00975 0.00000 0.00000 0.00775 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00335 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00335 0.00000 57 4ZZ 0.00849 0.00000 0.00000 0.00916 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00078 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00078 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00010 -0.00161 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 -0.00031 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 0.00019 0.17996 48 2PX 0.00000 0.00000 0.28467 49 2PY 0.00000 0.00000 0.00000 0.28467 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12513 51 3S -0.02515 0.09818 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07338 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07338 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 55 4XX -0.00186 0.00217 0.00000 0.00000 0.00000 56 4YY -0.00186 0.00217 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00392 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 0.08854 52 3PX 0.00000 0.04956 53 3PY 0.00000 0.00000 0.04956 54 3PZ 0.00000 0.00000 0.00000 0.00548 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00173 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00173 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 0.50809 2 2S 0.16557 3 3PX 0.00416 4 3PY 0.01325 5 3PZ 0.00657 6 2 H 1S 0.50809 7 2S 0.16557 8 3PX 0.01097 9 3PY 0.00643 10 3PZ 0.00657 11 3 H 1S 0.50809 12 2S 0.16557 13 3PX 0.01097 14 3PY 0.00643 15 3PZ 0.00657 16 4 H 1S 0.52238 17 2S 0.58904 18 3PX 0.00299 19 3PY 0.00171 20 3PZ 0.00090 21 5 H 1S 0.52238 22 2S 0.58904 23 3PX 0.00107 24 3PY 0.00363 25 3PZ 0.00090 26 6 H 1S 0.52238 27 2S 0.58904 28 3PX 0.00299 29 3PY 0.00171 30 3PZ 0.00090 31 7 N 1S 1.99170 32 2S 0.78801 33 2PX 0.80892 34 2PY 0.80892 35 2PZ 0.92321 36 3S 0.84709 37 3PX 0.43251 38 3PY 0.43251 39 3PZ 0.57254 40 4XX -0.01098 41 4YY -0.01098 42 4ZZ -0.01309 43 4XY 0.00459 44 4XZ 0.00811 45 4YZ 0.00811 46 8 B 1S 1.99158 47 2S 0.51470 48 2PX 0.60212 49 2PY 0.60212 50 2PZ 0.31595 51 3S 0.33512 52 3PX 0.25552 53 3PY 0.25552 54 3PZ 0.04263 55 4XX 0.01261 56 4YY 0.01261 57 4ZZ 0.00910 58 4XY 0.00958 59 4XZ 0.00282 60 4YZ 0.00282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418830 -0.021343 -0.021343 -0.001445 0.003408 -0.001445 2 H -0.021343 0.418830 -0.021343 -0.001445 -0.001445 0.003408 3 H -0.021343 -0.021343 0.418830 0.003408 -0.001445 -0.001445 4 H -0.001445 -0.001445 0.003408 0.766817 -0.020019 -0.020019 5 H 0.003408 -0.001445 -0.001445 -0.020019 0.766817 -0.020019 6 H -0.001445 0.003408 -0.001445 -0.020019 -0.020019 0.766817 7 N 0.338568 0.338568 0.338568 -0.027581 -0.027581 -0.027581 8 B -0.017585 -0.017585 -0.017585 0.417309 0.417309 0.417309 7 8 1 H 0.338568 -0.017585 2 H 0.338568 -0.017585 3 H 0.338568 -0.017585 4 H -0.027581 0.417309 5 H -0.027581 0.417309 6 H -0.027581 0.417309 7 N 6.475016 0.183206 8 B 0.183206 3.582428 Mulliken charges: 1 1 H 0.302354 2 H 0.302354 3 H 0.302354 4 H -0.117024 5 H -0.117024 6 H -0.117024 7 N -0.591183 8 B 0.035193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315879 8 B -0.315879 APT charges: 1 1 H 0.180817 2 H 0.180817 3 H 0.180817 4 H -0.235458 5 H -0.235456 6 H -0.235458 7 N -0.363492 8 B 0.527411 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178960 8 B -0.178961 Electronic spatial extent (au): = 117.9049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5667 Tot= 5.5667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1801 YY= 0.1801 ZZ= -0.3601 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5932 ZZZ= 18.3895 XYY= 0.0000 XXY= -1.5932 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6650 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7834 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5150 YYZZ= -23.5150 XXYZ= -0.7834 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044541913878D+01 E-N=-2.729768213913D+02 KE= 8.236710344640D+01 Symmetry A' KE= 7.822464921889D+01 Symmetry A" KE= 4.142454227511D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413466 21.956783 2 (A1)--O -6.674653 10.799456 3 (A1)--O -0.947573 1.854325 4 (E)--O -0.548051 1.348106 5 (E)--O -0.548051 1.348106 6 (A1)--O -0.503863 1.217569 7 (A1)--O -0.346837 1.212965 8 (E)--O -0.266909 0.723121 9 (E)--O -0.266909 0.723121 10 (A1)--V 0.028148 1.063434 11 (E)--V 0.105811 1.055855 12 (E)--V 0.105811 1.055855 13 (A1)--V 0.185927 1.077656 14 (E)--V 0.220579 0.666821 15 (E)--V 0.220579 0.666821 16 (A1)--V 0.249566 1.208195 17 (E)--V 0.455127 1.389984 18 (E)--V 0.455127 1.389984 19 (A1)--V 0.478532 1.641821 20 (E)--V 0.652909 1.724394 21 (E)--V 0.652909 1.724394 22 (A1)--V 0.668461 2.061684 23 (A1)--V 0.788809 2.228175 24 (E)--V 0.801370 2.818133 25 (E)--V 0.801370 2.818133 26 (A1)--V 0.887506 2.302773 27 (E)--V 0.956384 2.075919 28 (E)--V 0.956384 2.075919 29 (A1)--V 0.999386 2.325667 30 (E)--V 1.184841 2.115763 31 (E)--V 1.184841 2.115763 32 (A1)--V 1.441715 2.588901 33 (E)--V 1.549380 2.506166 34 (E)--V 1.549380 2.506166 35 (A1)--V 1.661134 2.852432 36 (E)--V 1.760588 2.729707 37 (E)--V 1.760588 2.729707 38 (A2)--V 2.005009 2.906536 39 (A2)--V 2.086632 2.772278 40 (E)--V 2.180890 3.441707 41 (E)--V 2.180890 3.441707 42 (E)--V 2.270510 3.109299 43 (E)--V 2.270510 3.109299 44 (A1)--V 2.294721 3.615905 45 (E)--V 2.443156 3.302304 46 (E)--V 2.443156 3.302304 47 (A1)--V 2.448214 3.174885 48 (E)--V 2.691388 3.490313 49 (E)--V 2.691388 3.490313 50 (A1)--V 2.723942 3.721558 51 (E)--V 2.906884 3.974680 52 (E)--V 2.906884 3.974680 53 (A1)--V 3.039727 4.388257 54 (A1)--V 3.163856 5.635104 55 (E)--V 3.218332 4.591578 56 (E)--V 3.218332 4.591578 57 (E)--V 3.401676 5.214152 58 (E)--V 3.401676 5.214152 59 (A1)--V 3.637399 7.739132 60 (A1)--V 4.113723 9.216672 Total kinetic energy from orbitals= 8.236710344640D+01 Exact polarizability: 24.111 0.000 24.111 0.000 0.000 22.942 Approx polarizability: 31.247 0.000 31.247 0.000 0.000 26.329 ******************************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 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) 0.56146 0.09991 2 H 1 S Ryd( 2S) 0.00110 0.55191 3 H 1 px Ryd( 2p) 0.00022 2.29817 4 H 1 py Ryd( 2p) 0.00056 2.91514 5 H 1 pz Ryd( 2p) 0.00031 2.37492 6 H 2 S Val( 1S) 0.56146 0.09991 7 H 2 S Ryd( 2S) 0.00110 0.55191 8 H 2 px Ryd( 2p) 0.00048 2.76090 9 H 2 py Ryd( 2p) 0.00031 2.45241 10 H 2 pz Ryd( 2p) 0.00031 2.37492 11 H 3 S Val( 1S) 0.56146 0.09991 12 H 3 S Ryd( 2S) 0.00110 0.55191 13 H 3 px Ryd( 2p) 0.00048 2.76090 14 H 3 py Ryd( 2p) 0.00031 2.45241 15 H 3 pz Ryd( 2p) 0.00031 2.37492 16 H 4 S Val( 1S) 1.05824 0.04379 17 H 4 S Ryd( 2S) 0.00014 0.80220 18 H 4 px Ryd( 2p) 0.00022 2.76030 19 H 4 py Ryd( 2p) 0.00008 2.47441 20 H 4 pz Ryd( 2p) 0.00008 2.33626 21 H 5 S Val( 1S) 1.05824 0.04379 22 H 5 S Ryd( 2S) 0.00014 0.80220 23 H 5 px Ryd( 2p) 0.00001 2.33147 24 H 5 py Ryd( 2p) 0.00029 2.90324 25 H 5 pz Ryd( 2p) 0.00008 2.33626 26 H 6 S Val( 1S) 1.05824 0.04379 27 H 6 S Ryd( 2S) 0.00014 0.80220 28 H 6 px Ryd( 2p) 0.00022 2.76030 29 H 6 py Ryd( 2p) 0.00008 2.47441 30 H 6 pz Ryd( 2p) 0.00008 2.33626 31 N 7 S Cor( 1S) 1.99973 -14.26080 32 N 7 S Val( 2S) 1.43812 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39024 34 N 7 S Ryd( 4S) 0.00000 3.83707 35 N 7 px Val( 2p) 1.44436 -0.28004 36 N 7 px Ryd( 3p) 0.00046 0.76242 37 N 7 py Val( 2p) 1.44436 -0.28004 38 N 7 py Ryd( 3p) 0.00046 0.76242 39 N 7 pz Val( 2p) 1.62714 -0.30131 40 N 7 pz Ryd( 3p) 0.00337 0.79969 41 N 7 dxy Ryd( 3d) 0.00029 2.38808 42 N 7 dxz Ryd( 3d) 0.00111 2.16213 43 N 7 dyz Ryd( 3d) 0.00111 2.16213 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38808 45 N 7 dz2 Ryd( 3d) 0.00004 2.30166 46 B 8 S Cor( 1S) 1.99948 -6.58904 47 B 8 S Val( 2S) 0.85085 0.04277 48 B 8 S Ryd( 3S) 0.00019 0.80448 49 B 8 S Ryd( 4S) 0.00001 3.57385 50 B 8 px Val( 2p) 0.95394 0.11534 51 B 8 px Ryd( 3p) 0.00098 0.44958 52 B 8 py Val( 2p) 0.95394 0.11534 53 B 8 py Ryd( 3p) 0.00098 0.44958 54 B 8 pz Val( 2p) 0.40575 0.09586 55 B 8 pz Ryd( 3p) 0.00134 0.48333 56 B 8 dxy Ryd( 3d) 0.00093 1.98361 57 B 8 dxz Ryd( 3d) 0.00008 1.70387 58 B 8 dyz Ryd( 3d) 0.00008 1.70387 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98361 60 B 8 dz2 Ryd( 3d) 0.00143 1.93879 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43635 0.00000 0.56146 0.00219 0.56365 H 2 0.43635 0.00000 0.56146 0.00219 0.56365 H 3 0.43635 0.00000 0.56146 0.00219 0.56365 H 4 -0.05876 0.00000 1.05824 0.00052 1.05876 H 5 -0.05876 0.00000 1.05824 0.00052 1.05876 H 6 -0.05876 0.00000 1.05824 0.00052 1.05876 N 7 -0.96189 1.99973 5.95399 0.00817 7.96189 B 8 -0.17089 1.99948 3.16448 0.00694 5.17089 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02324 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 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 17.95488 0.04512 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95567 ( 99.683% of 14) ================== ============================ Total Lewis 17.95488 ( 99.749% of 18) ----------------------------------------------------- Valence non-Lewis 0.03590 ( 0.199% of 18) Rydberg non-Lewis 0.00922 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04512 ( 0.251% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99646) 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 -0.0048 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0046 0.0000 0.0000 0.0198 -0.0114 -0.0021 2. (1.99646) 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 -0.0048 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0046 -0.0098 0.0172 -0.0099 0.0057 -0.0021 3. (1.99646) 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 0.0048 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0046 -0.0098 0.0172 0.0099 -0.0057 0.0021 4. (1.99084) BD ( 1) H 4 - B 8 ( 53.12%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0140 -0.0081 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 0.7067 -0.0061 0.4080 -0.0035 -0.2262 -0.0155 0.0219 -0.0034 -0.0020 0.0127 -0.0157 5. (1.99084) BD ( 1) H 5 - B 8 ( 53.12%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0000 0.0162 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 0.0000 0.0000 -0.8161 0.0070 -0.2262 -0.0155 0.0000 0.0000 0.0040 -0.0253 -0.0157 6. (1.99084) BD ( 1) H 6 - B 8 ( 53.12%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0140 -0.0081 0.0080 ( 46.88%) 0.6847* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5307 0.0027 0.0000 -0.7067 0.0061 0.4080 -0.0035 -0.2262 -0.0155 -0.0219 0.0034 -0.0020 0.0127 -0.0157 7. (1.99378) BD ( 1) N 7 - B 8 ( 81.87%) 0.9048* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5942 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8030 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.13%) 0.4258* B 8 s( 15.52%)p 5.43( 84.22%)d 0.02( 0.26%) -0.0001 -0.3934 0.0205 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.9174 -0.0264 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( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 0.0000 -0.0417 0.2944 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( 8.84%)p10.31( 91.16%) 0.0002 0.2973 0.0000 0.1386 -0.9447 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 -0.0361 0.0209 0.2944 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( 8.84%)p10.31( 91.16%) 0.0002 0.2973 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( 91.16%)p 0.10( 8.84%) 0.0016 0.9548 0.0361 0.0209 0.2944 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( 8.84%)p10.31( 91.16%) 0.0002 0.2973 -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( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 0.0297 0.0171 0.1378 23. (0.00001) RY*( 2) H 4 s( 0.11%)p99.99( 99.89%) 24. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 25. (0.00001) RY*( 4) H 4 s( 1.91%)p51.41( 98.09%) 26. (0.00014) RY*( 1) H 5 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 0.0000 -0.0343 0.1378 27. (0.00001) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 3) H 5 s( 0.14%)p99.99( 99.86%) 29. (0.00001) RY*( 4) H 5 s( 1.91%)p51.41( 98.09%) 30. (0.00014) RY*( 1) H 6 s( 97.98%)p 0.02( 2.02%) -0.0007 0.9899 -0.0297 0.0171 0.1378 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( 1.91%)p51.41( 98.09%) 34. (0.00047) RY*( 1) N 7 s( 60.01%)p 0.63( 37.65%)d 0.04( 2.35%) 0.0000 -0.0191 0.7738 -0.0319 0.0000 0.0000 0.0000 0.0000 0.0349 0.6126 0.0000 0.0000 0.0000 0.0000 -0.1532 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0557 0.0000 0.0000 0.0000 0.0000 -0.2208 0.9734 0.0000 0.0000 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0257 -0.0557 0.0000 0.0000 0.0000 0.0000 0.9734 -0.2208 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.54%)p 1.59( 61.40%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.33%)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( 99.70%)d 0.00( 0.30%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 43. (0.00000) RY*(10) N 7 s( 1.84%)p 0.31( 0.57%)d53.07( 97.59%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0134 0.9612 0.0000 0.0000 0.0000 0.0000 -0.1271 0.2443 0.0000 0.0000 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.41%)d 0.08( 7.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.9612 0.0000 0.0000 0.0000 0.0000 0.2443 -0.1271 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.86%)p50.38( 93.53%)d 2.48( 4.61%) 0.0000 0.0147 -0.0584 0.1222 0.0000 0.0000 0.0000 0.0000 -0.0473 0.9660 0.0000 0.0000 0.0000 0.0000 0.2147 47. (0.00002) RY*( 4) B 8 s( 98.98%)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%)d54.12( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.87%)d16.04( 94.13%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 6.07%)d15.47( 93.93%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d60.99( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.74%)p 6.85( 5.07%)d99.99( 94.19%) 54. (0.00815) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0000 -0.0312 -0.0048 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0000 0.0000 0.8160 0.0146 0.3435 0.0046 0.0000 0.0000 0.0198 -0.0114 -0.0021 55. (0.00815) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0270 0.0156 -0.0048 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7067 0.0126 -0.4080 -0.0073 0.3435 0.0046 -0.0098 0.0172 -0.0099 0.0057 -0.0021 56. (0.00815) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0270 -0.0156 0.0048 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7067 0.0126 0.4080 0.0073 -0.3435 -0.0046 -0.0098 0.0172 0.0099 -0.0057 0.0021 57. (0.00207) BD*( 1) H 4 - B 8 ( 46.88%) 0.6847* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0140 0.0081 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 -0.7067 0.0061 -0.4080 0.0035 0.2262 0.0155 -0.0219 0.0034 0.0020 -0.0127 0.0157 58. (0.00207) BD*( 1) H 5 - B 8 ( 46.88%) 0.6847* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0000 -0.0162 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.0000 0.0000 0.8161 -0.0070 0.2262 0.0155 0.0000 0.0000 -0.0040 0.0253 0.0157 59. (0.00207) BD*( 1) H 6 - B 8 ( 46.88%) 0.6847* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0140 0.0081 -0.0080 ( 53.12%) -0.7289* B 8 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) 0.0001 -0.5307 -0.0027 0.0000 0.7067 -0.0061 -0.4080 0.0035 0.2262 0.0155 0.0219 -0.0034 0.0020 -0.0127 0.0157 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.13%) 0.4258* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8030 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.87%) -0.9048* B 8 s( 15.52%)p 5.43( 84.22%)d 0.02( 0.26%) 0.0001 0.3934 -0.0205 0.0002 0.0000 0.0000 0.0000 0.0000 0.9174 0.0264 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 7 111.0 270.0 -- -- -- 67.3 90.0 1.7 2. BD ( 1) H 2 - N 7 111.0 150.0 -- -- -- 67.3 330.0 1.7 3. BD ( 1) H 3 - N 7 111.0 30.0 -- -- -- 67.3 210.0 1.7 4. BD ( 1) H 4 - B 8 75.4 210.0 -- -- -- 106.6 30.0 2.0 5. BD ( 1) H 5 - B 8 75.4 90.0 -- -- -- 106.6 270.0 2.0 6. BD ( 1) H 6 - B 8 75.4 330.0 -- -- -- 106.6 150.0 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 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 56. BD*( 1) H 3 - 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 / 54. BD*( 1) H 1 - 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 1.48 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.48 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.48 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.105 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.52 14.53 0.078 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.01 6.86 0.074 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99646 -0.67493 60(g),45(v) 2. BD ( 1) H 2 - N 7 1.99646 -0.67493 60(g) 3. BD ( 1) H 3 - N 7 1.99646 -0.67493 60(g) 4. BD ( 1) H 4 - B 8 1.99084 -0.33971 56(v),60(g) 5. BD ( 1) H 5 - B 8 1.99084 -0.33971 54(v),60(g) 6. BD ( 1) H 6 - B 8 1.99084 -0.33971 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99378 -0.59841 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26068 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58910 60(g) 10. RY*( 1) H 1 0.00119 0.72011 11. RY*( 2) H 1 0.00022 2.29817 12. RY*( 3) H 1 0.00021 2.15107 13. RY*( 4) H 1 0.00001 2.96065 14. RY*( 1) H 2 0.00119 0.72011 15. RY*( 2) H 2 0.00022 2.29817 16. RY*( 3) H 2 0.00021 2.15107 17. RY*( 4) H 2 0.00001 2.96065 18. RY*( 1) H 3 0.00119 0.72011 19. RY*( 2) H 3 0.00022 2.29817 20. RY*( 3) H 3 0.00021 2.15107 21. RY*( 4) H 3 0.00001 2.96065 22. RY*( 1) H 4 0.00014 0.83220 23. RY*( 2) H 4 0.00001 2.76217 24. RY*( 3) H 4 0.00001 2.47490 25. RY*( 4) H 4 0.00001 2.30171 26. RY*( 1) H 5 0.00014 0.83220 27. RY*( 2) H 5 0.00001 2.33147 28. RY*( 3) H 5 0.00001 2.90560 29. RY*( 4) H 5 0.00001 2.30171 30. RY*( 1) H 6 0.00014 0.83220 31. RY*( 2) H 6 0.00001 2.76217 32. RY*( 3) H 6 0.00001 2.47490 33. RY*( 4) H 6 0.00001 2.30171 34. RY*( 1) N 7 0.00047 1.25830 35. RY*( 2) N 7 0.00032 2.28871 36. RY*( 3) N 7 0.00032 2.28871 37. RY*( 4) N 7 0.00003 0.95385 38. RY*( 5) N 7 0.00000 3.82361 39. RY*( 6) N 7 0.00000 2.25349 40. RY*( 7) N 7 0.00000 0.76428 41. RY*( 8) N 7 0.00000 0.76588 42. RY*( 9) N 7 0.00000 2.25189 43. RY*( 10) N 7 0.00000 2.29989 44. RY*( 1) B 8 0.00100 0.54888 45. RY*( 2) B 8 0.00100 0.54888 46. RY*( 3) B 8 0.00067 0.60717 47. RY*( 4) B 8 0.00002 0.82437 48. RY*( 5) B 8 0.00000 3.51474 49. RY*( 6) B 8 0.00000 1.95118 50. RY*( 7) B 8 0.00000 1.63078 51. RY*( 8) B 8 0.00000 1.63812 52. RY*( 9) B 8 0.00000 1.94384 53. RY*( 10) B 8 0.00000 1.83583 54. BD*( 1) H 1 - N 7 0.00815 0.41823 55. BD*( 1) H 2 - N 7 0.00815 0.41823 56. BD*( 1) H 3 - N 7 0.00815 0.41823 57. BD*( 1) H 4 - B 8 0.00207 0.48656 58. BD*( 1) H 5 - B 8 0.00207 0.48656 59. BD*( 1) H 6 - B 8 0.00207 0.48656 60. BD*( 1) N 7 - B 8 0.00526 0.26809 ------------------------------- Total Lewis 17.95488 ( 99.7493%) Valence non-Lewis 0.03590 ( 0.1995%) Rydberg non-Lewis 0.00922 ( 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 --- -0.0277 -0.0068 -0.0052 10.0740 10.1217 37.8835 Low frequencies --- 265.3010 634.4256 639.2067 Diagonal vibrational polarizability: 2.5485824 2.5485729 5.0116429 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 -- 265.2483 634.4256 639.2060 Red. masses -- 1.0078 4.9943 1.0452 Frc consts -- 0.0418 1.1844 0.2516 IR Inten -- 0.0000 13.8837 3.5432 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 0.21 0.04 -0.13 2 1 -0.22 -0.39 0.00 0.00 0.00 0.36 0.18 0.06 -0.43 3 1 -0.22 0.39 0.00 0.00 0.00 0.36 0.18 0.03 0.56 4 1 -0.18 0.32 0.00 0.03 0.02 -0.29 0.11 0.01 0.44 5 1 0.36 0.00 0.00 0.00 -0.03 -0.29 0.15 0.02 -0.10 6 1 -0.18 -0.32 0.00 -0.03 0.02 -0.29 0.12 0.05 -0.34 7 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.05 -0.01 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.03 -0.01 0.00 4 5 6 E E E Frequencies -- 639.2076 1069.8675 1069.8688 Red. masses -- 1.0452 1.3349 1.3349 Frc consts -- 0.2516 0.9002 0.9002 IR Inten -- 3.5441 40.5031 40.5016 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.17 0.57 -0.12 -0.02 0.10 -0.03 0.07 -0.43 2 1 0.03 -0.19 -0.40 -0.09 -0.05 0.32 0.01 0.10 0.31 3 1 0.06 -0.20 -0.17 -0.07 0.00 -0.43 -0.04 0.12 0.13 4 1 0.05 -0.14 -0.13 0.06 -0.02 0.60 0.07 -0.15 -0.18 5 1 0.03 -0.11 0.45 0.16 0.01 -0.15 0.04 -0.04 0.61 6 1 0.01 -0.13 -0.31 0.08 0.09 -0.46 -0.04 -0.12 -0.43 7 7 -0.01 0.05 0.00 0.10 0.02 0.00 0.02 -0.10 0.00 8 5 -0.01 0.03 0.00 -0.13 -0.03 0.00 -0.03 0.13 0.00 7 8 9 A1 E E Frequencies -- 1197.0975 1204.0675 1204.0683 Red. masses -- 1.1455 1.0608 1.0608 Frc consts -- 0.9671 0.9061 0.9061 IR Inten -- 108.8219 3.4898 3.4901 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 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 -0.01 0.01 4 1 0.15 0.09 0.55 0.00 -0.25 -0.27 -0.39 0.60 -0.08 5 1 0.00 -0.17 0.55 0.73 -0.03 0.07 -0.17 -0.13 0.27 6 1 -0.15 0.09 0.55 0.17 0.50 0.20 0.35 0.43 -0.19 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 -0.02 0.00 0.02 -0.07 0.00 10 11 12 A1 E E Frequencies -- 1328.3041 1675.8635 1675.8636 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2258 1.7466 1.7466 IR Inten -- 113.8617 27.5872 27.5868 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.21 0.53 0.74 -0.02 0.03 -0.09 -0.15 0.28 2 1 -0.18 0.11 0.53 0.12 0.45 0.23 0.38 0.47 -0.17 3 1 0.18 0.11 0.53 0.03 -0.32 -0.26 -0.39 0.57 -0.11 4 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 5 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -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 -0.01 0.00 0.01 -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 -- 2468.6419 2528.2367 2528.2387 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6691 4.2089 4.2089 IR Inten -- 67.3661 231.5667 231.5586 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 0.00 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 0.00 0.00 4 1 -0.48 -0.28 0.15 0.64 0.38 -0.21 0.21 0.11 -0.07 5 1 0.00 0.56 0.15 -0.01 0.17 0.05 0.00 0.76 0.21 6 1 0.48 -0.28 0.15 0.50 -0.30 0.16 -0.46 0.25 -0.15 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 -0.02 0.00 0.02 -0.10 0.00 16 17 18 A1 E E Frequencies -- 3464.5254 3581.7500 3581.7500 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2627 8.2549 8.2549 IR Inten -- 2.5214 28.0735 28.0739 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 -0.01 0.00 2 1 0.47 -0.27 0.18 -0.33 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 -0.24 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 -- 24.56864 103.03601 103.03601 X 0.00000 0.79796 0.60271 Y 0.00000 -0.60271 0.79796 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52538 0.84062 0.84062 Rotational constants (GHZ): 73.45710 17.51564 17.51564 Zero-point vibrational energy 183963.1 (Joules/Mol) 43.96824 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.63 912.80 919.67 919.68 1539.30 (Kelvin) 1539.30 1722.35 1732.38 1732.38 1911.13 2411.19 2411.19 3551.82 3637.56 3637.57 4984.67 5153.33 5153.33 Zero-point correction= 0.070068 (Hartree/Particle) Thermal correction to Energy= 0.073908 Thermal correction to Enthalpy= 0.074852 Thermal correction to Gibbs Free Energy= 0.047609 Sum of electronic and zero-point Energies= -83.154621 Sum of electronic and thermal Energies= -83.150781 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.378 12.002 57.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.601 6.041 3.095 Vibration 1 0.671 1.737 1.627 Q Log10(Q) Ln(Q) Total Bot 0.126374D-21 -21.898344 -50.422800 Total V=0 0.214073D+11 10.330561 23.786996 Vib (Bot) 0.963847D-32 -32.015992 -73.719546 Vib (Bot) 1 0.730358D+00 -0.136464 -0.314220 Vib (V=0) 0.163272D+01 0.212913 0.490250 Vib (V=0) 1 0.138511D+01 0.141485 0.325781 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192710D+04 3.284905 7.563773 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011923 -0.000006884 0.000052030 2 1 0.000000000 0.000013767 0.000052030 3 1 0.000011923 -0.000006884 0.000052030 4 1 0.000189829 -0.000109598 0.000082313 5 1 -0.000189829 -0.000109598 0.000082313 6 1 0.000000000 0.000219195 0.000082313 7 7 0.000000000 0.000000000 -0.000054000 8 5 0.000000000 0.000000000 -0.000349029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349029 RMS 0.000111410 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 0.01760 0.01760 0.04257 0.05837 Eigenvalues --- 0.05837 0.08914 0.08914 0.12367 0.14020 Eigenvalues --- 0.14020 0.19824 0.30459 0.50734 0.50734 Eigenvalues --- 0.61224 0.94827 0.94827 Angle between quadratic step and forces= 32.01 degrees. ClnCor: largest displacement from symmetrization is 9.04D-09 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.20D-15 for atom 5. TrRot= 0.000000 0.000000 -0.000167 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.55598 -0.00001 0.00000 0.00015 0.00015 -1.55583 Y1 -0.89834 -0.00001 0.00000 0.00008 0.00008 -0.89826 Z1 2.07114 0.00005 0.00000 0.00077 0.00060 2.07174 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.79669 0.00001 0.00000 -0.00017 -0.00017 1.79652 Z2 2.07114 0.00005 0.00000 0.00077 0.00060 2.07174 X3 1.55598 0.00001 0.00000 -0.00015 -0.00015 1.55583 Y3 -0.89834 -0.00001 0.00000 0.00008 0.00008 -0.89826 Z3 2.07114 0.00005 0.00000 0.00077 0.00060 2.07174 X4 -1.91661 0.00019 0.00000 0.00067 0.00067 -1.91594 Y4 1.10656 -0.00011 0.00000 -0.00039 -0.00039 1.10617 Z4 -2.34626 0.00008 0.00000 0.00004 -0.00012 -2.34638 X5 1.91661 -0.00019 0.00000 -0.00067 -0.00067 1.91594 Y5 1.10656 -0.00011 0.00000 -0.00039 -0.00039 1.10617 Z5 -2.34626 0.00008 0.00000 0.00004 -0.00012 -2.34638 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -2.21311 0.00022 0.00000 0.00078 0.00078 -2.21234 Z6 -2.34626 0.00008 0.00000 0.00004 -0.00012 -2.34638 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 1.38139 -0.00005 0.00000 0.00007 -0.00009 1.38129 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 -1.76887 -0.00035 0.00000 -0.00118 -0.00134 -1.77021 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-5.208500D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-045|Freq|RB3LYP|6-31G(d,p)|B1H6N1|DY291 7|21-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity integral=grid=ultrafine||NH3BH3 frequency||0,1|H,-0.8233875721,-0. 4753830364,1.09599806|H,0.,0.9507660728,1.09599806|H,0.8233875721,-0.4 753830364,1.09599806|H,-1.0142281015,0.5855648674,-1.24158694|H,1.0142 281015,0.5855648674,-1.24158694|H,0.,-1.1711297348,-1.24158694|N,0.,0. ,0.73099806|B,0.,0.,-0.93604394||Version=EM64W-G09RevD.01|State=1-A1|H F=-83.2246886|RMSD=4.080e-009|RMSF=1.114e-004|ZeroPoint=0.0700678|Ther mal=0.073908|Dipole=0.,0.,2.1900983|DipoleDeriv=0.1801034,-0.0137215,0 .0322247,-0.0137215,0.1959476,0.018605,0.0522994,0.0301951,0.1664009,0 .2038696,-0.0000001,-0.0000001,-0.0000004,0.1721812,-0.0372109,-0.0000 015,-0.0603877,0.166401,0.1801031,0.0137212,-0.0322257,0.0137215,0.195 9477,0.0186054,-0.052298,0.0301926,0.166401,-0.3302051,0.1302406,-0.07 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0.00000688,-0.00005203,0.,-0.00001377,-0.00005203,-0.00001192,0.000006 88,-0.00005203,-0.00018983,0.00010960,-0.00008231,0.00018983,0.0001096 0,-0.00008231,0.,-0.00021920,-0.00008231,0.,0.,0.00005400,0.,0.,0.0003 4903|||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 14:34:49 2019.