Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10684. 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 09-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hk4117\Desktop\3rdyearlab\HURIYE_NH3BH3_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultraf ine ---------------------------------------------------------------------- 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=2,8=2,9=2,10=2,18=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 1.2414 -0.33969 1.12046 H 1.24139 -0.80051 -0.85441 H 1.2414 1.14019 -0.26606 H -1.09695 0.27581 -0.90971 H -1.09695 -0.92573 0.216 H -1.09695 0.64993 0.69371 B 0.93721 0. 0. N -0.73134 0. 0. 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 1.241397 -0.339685 1.120459 2 1 0 1.241391 -0.800505 -0.854405 3 1 0 1.241396 1.140188 -0.266055 4 1 0 -1.096951 0.275808 -0.909705 5 1 0 -1.096948 -0.925732 0.215997 6 1 0 -1.096946 0.649926 0.693710 7 5 0 0.937211 0.000000 -0.000001 8 7 0 -0.731342 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027916 0.000000 3 H 2.027916 2.027916 0.000000 4 H 3.157257 2.574753 2.574744 0.000000 5 H 2.574754 2.574737 3.157254 1.646482 0.000000 6 H 2.574741 3.157250 2.574752 1.646482 1.646483 7 B 1.209688 1.209686 1.209687 2.245317 2.245315 8 N 2.294017 2.294012 2.294016 1.018481 1.018480 6 7 8 6 H 0.000000 7 B 2.245314 0.000000 8 N 1.018481 1.668553 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.189823 0.345661 1.173338 2 1 0 -0.688595 1.106472 1.101555 3 1 0 -0.409789 -0.879311 1.403839 4 1 0 -0.968211 -0.294357 -1.040604 5 1 0 0.330511 0.700230 -1.227750 6 1 0 0.556903 -0.912043 -0.982327 7 5 0 0.023010 0.144153 0.925773 8 7 0 -0.017956 -0.112488 -0.722416 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4910481 17.4948827 17.4948805 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 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 40.4354239627 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246888785 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 canonical form, NReq=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.86D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.23D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 8.00D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.42D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 4.92D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 125 with 27 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18553 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65288 0.65288 0.66872 0.78882 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88741 0.95673 0.95674 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44150 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76083 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18126 2.18126 2.27048 2.27048 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44766 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72492 2.90672 2.90672 3.04093 3.16375 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40208 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766674 -0.020045 -0.020045 0.003400 -0.001436 -0.001437 2 H -0.020045 0.766673 -0.020045 -0.001436 -0.001437 0.003400 3 H -0.020045 -0.020045 0.766673 -0.001437 0.003400 -0.001436 4 H 0.003400 -0.001436 -0.001437 0.419003 -0.021365 -0.021365 5 H -0.001436 -0.001437 0.003400 -0.021365 0.419002 -0.021365 6 H -0.001437 0.003400 -0.001436 -0.021365 -0.021365 0.419002 7 B 0.417387 0.417388 0.417388 -0.017510 -0.017511 -0.017511 8 N -0.027558 -0.027559 -0.027558 0.338500 0.338501 0.338500 7 8 1 H 0.417387 -0.027558 2 H 0.417388 -0.027559 3 H 0.417388 -0.027558 4 H -0.017510 0.338500 5 H -0.017511 0.338501 6 H -0.017511 0.338500 7 B 3.581785 0.182680 8 N 0.182680 6.476213 Mulliken charges: 1 1 H -0.116940 2 H -0.116940 3 H -0.116940 4 H 0.302211 5 H 0.302211 6 H 0.302211 7 B 0.035904 8 N -0.591719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314915 8 N 0.314915 APT charges: 1 1 H -0.235320 2 H -0.235320 3 H -0.235321 4 H 0.180540 5 H 0.180540 6 H 0.180540 7 B 0.527860 8 N -0.363519 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178101 8 N 0.178101 Electronic spatial extent (au): = 117.9516 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1366 Y= -0.8556 Z= -5.4947 Tot= 5.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5741 YY= -15.5863 ZZ= -16.0913 XY= -0.0020 XZ= -0.0129 YZ= -0.0806 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1765 YY= 0.1642 ZZ= -0.3407 XY= -0.0020 XZ= -0.0129 YZ= -0.0806 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0518 YYY= -3.1176 ZZZ= -18.3093 XYY= 1.2304 XXY= -1.8724 XXZ= -7.8694 XZZ= -0.0282 YZZ= -0.3316 YYZ= -7.9970 XYZ= -0.1844 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2577 YYYY= -36.1831 ZZZZ= -104.9530 XXXY= -0.0040 XXXZ= -0.1767 YYYX= -0.4685 YYYZ= -5.7750 ZZZX= -0.9189 ZZZY= -5.5296 XXYY= -11.6611 XXZZ= -23.3663 YYZZ= -23.3895 XXYZ= -1.5377 YYXZ= -0.9545 ZZXY= 0.1533 N-N= 4.043542396265D+01 E-N=-2.729589811439D+02 KE= 8.236778260478D+01 Exact polarizability: 24.102 -0.004 24.075 -0.028 -0.175 22.977 Approx polarizability: 31.230 -0.018 31.117 -0.119 -0.744 26.456 ******************************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) 1.05830 0.04398 2 H 1 S Ryd( 2S) 0.00014 0.80205 3 H 1 px Ryd( 2p) 0.00029 2.90117 4 H 1 py Ryd( 2p) 0.00003 2.34855 5 H 1 pz Ryd( 2p) 0.00007 2.32261 6 H 2 S Val( 1S) 1.05830 0.04398 7 H 2 S Ryd( 2S) 0.00014 0.80205 8 H 2 px Ryd( 2p) 0.00011 2.54286 9 H 2 py Ryd( 2p) 0.00021 2.72133 10 H 2 pz Ryd( 2p) 0.00006 2.30814 11 H 3 S Val( 1S) 1.05830 0.04398 12 H 3 S Ryd( 2S) 0.00014 0.80205 13 H 3 px Ryd( 2p) 0.00005 2.40975 14 H 3 py Ryd( 2p) 0.00021 2.76441 15 H 3 pz Ryd( 2p) 0.00012 2.39816 16 H 4 S Val( 1S) 0.56158 0.09991 17 H 4 S Ryd( 2S) 0.00110 0.55193 18 H 4 px Ryd( 2p) 0.00056 2.91418 19 H 4 py Ryd( 2p) 0.00023 2.32005 20 H 4 pz Ryd( 2p) 0.00030 2.35389 21 H 5 S Val( 1S) 0.56158 0.09991 22 H 5 S Ryd( 2S) 0.00110 0.55193 23 H 5 px Ryd( 2p) 0.00027 2.38101 24 H 5 py Ryd( 2p) 0.00049 2.75015 25 H 5 pz Ryd( 2p) 0.00033 2.45695 26 H 6 S Val( 1S) 0.56158 0.09991 27 H 6 S Ryd( 2S) 0.00110 0.55193 28 H 6 px Ryd( 2p) 0.00035 2.52378 29 H 6 py Ryd( 2p) 0.00045 2.73278 30 H 6 pz Ryd( 2p) 0.00029 2.33156 31 B 7 S Cor( 1S) 1.99948 -6.58892 32 B 7 S Val( 2S) 0.85102 0.04295 33 B 7 S Ryd( 3S) 0.00019 0.80540 34 B 7 S Ryd( 4S) 0.00001 3.57273 35 B 7 px Val( 2p) 0.95360 0.11568 36 B 7 px Ryd( 3p) 0.00097 0.44945 37 B 7 py Val( 2p) 0.94094 0.11522 38 B 7 py Ryd( 3p) 0.00098 0.45023 39 B 7 pz Val( 2p) 0.41829 0.09618 40 B 7 pz Ryd( 3p) 0.00131 0.48249 41 B 7 dxy Ryd( 3d) 0.00092 1.99088 42 B 7 dxz Ryd( 3d) 0.00007 1.68332 43 B 7 dyz Ryd( 3d) 0.00022 1.75117 44 B 7 dx2y2 Ryd( 3d) 0.00090 1.96655 45 B 7 dz2 Ryd( 3d) 0.00133 1.92371 46 N 8 S Cor( 1S) 1.99973 -14.26079 47 N 8 S Val( 2S) 1.43850 -0.67172 48 N 8 S Ryd( 3S) 0.00104 1.39030 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.44434 -0.27985 51 N 8 px Ryd( 3p) 0.00047 0.76244 52 N 8 py Val( 2p) 1.44856 -0.28034 53 N 8 py Ryd( 3p) 0.00054 0.76331 54 N 8 pz Val( 2p) 1.62267 -0.30054 55 N 8 pz Ryd( 3p) 0.00331 0.79916 56 N 8 dxy Ryd( 3d) 0.00035 2.40381 57 N 8 dxz Ryd( 3d) 0.00100 2.12117 58 N 8 dyz Ryd( 3d) 0.00111 2.22169 59 N 8 dx2y2 Ryd( 3d) 0.00027 2.36100 60 N 8 dz2 Ryd( 3d) 0.00012 2.29320 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05882 0.00000 1.05830 0.00052 1.05882 H 2 -0.05882 0.00000 1.05830 0.00052 1.05882 H 3 -0.05882 0.00000 1.05830 0.00052 1.05882 H 4 0.43623 0.00000 0.56158 0.00219 0.56377 H 5 0.43623 0.00000 0.56158 0.00219 0.56377 H 6 0.43623 0.00000 0.56158 0.00219 0.56377 B 7 -0.17023 1.99948 3.16385 0.00690 5.17023 N 8 -0.96199 1.99973 5.95406 0.00820 7.96199 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97677 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95505 0.04495 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95584 ( 99.685% of 14) ================== ============================ Total Lewis 17.95505 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03575 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04495 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0162 -0.0034 -0.0072 ( 46.87%) 0.6846* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.8136 -0.0065 0.1426 0.0015 0.1862 0.0156 0.0072 0.0016 -0.0001 0.0244 -0.0159 2. (1.99085) BD ( 1) H 2 - B 7 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0098 -0.0139 -0.0062 ( 46.87%) 0.6846* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.4957 0.0046 0.6729 -0.0030 0.1362 0.0160 -0.0246 0.0008 -0.0015 -0.0065 -0.0159 3. (1.99085) BD ( 1) H 3 - B 7 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0059 0.0136 -0.0103 ( 46.87%) 0.6846* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.3013 0.0030 -0.7112 0.0087 0.3469 0.0142 0.0171 -0.0044 -0.0108 -0.0170 -0.0136 4. (1.99649) BD ( 1) H 4 - N 8 ( 27.86%) 0.5279* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0310 -0.0049 -0.0034 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.8165 0.0146 0.1607 0.0026 0.3024 0.0038 -0.0061 -0.0186 -0.0035 -0.0109 0.0037 5. (1.99649) BD ( 1) H 5 - N 8 ( 27.86%) 0.5279* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0116 -0.0277 0.0095 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.2984 0.0054 0.6931 0.0127 -0.4630 -0.0067 0.0062 -0.0084 -0.0194 -0.0054 0.0034 6. (1.99649) BD ( 1) H 6 - N 8 ( 27.86%) 0.5279* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0190 0.0251 0.0015 ( 72.14%) 0.8493* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.4928 0.0089 -0.6909 -0.0121 -0.2523 -0.0029 -0.0124 -0.0104 0.0143 -0.0054 -0.0056 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4255* B 7 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) 0.0001 0.3927 -0.0205 0.0003 -0.0225 -0.0006 -0.1411 -0.0040 -0.9065 -0.0256 0.0003 0.0021 0.0133 -0.0010 0.0488 ( 81.89%) 0.9050* N 8 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.0197 -0.0011 0.1235 -0.0067 0.7932 -0.0429 0.0000 -0.0001 -0.0006 0.0000 -0.0023 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0311 -0.0168 -0.1391 11. (0.00001) RY*( 2) H 1 s( 0.12%)p99.99( 99.88%) 12. (0.00001) RY*( 3) H 1 s( 0.03%)p99.99( 99.97%) 13. (0.00001) RY*( 4) H 1 s( 1.94%)p50.48( 98.06%) 14. (0.00014) RY*( 1) H 2 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0248 0.0059 -0.1413 15. (0.00001) RY*( 2) H 2 s( 0.07%)p99.99( 99.93%) 16. (0.00001) RY*( 3) H 2 s( 0.02%)p99.99( 99.98%) 17. (0.00001) RY*( 4) H 2 s( 2.00%)p48.99( 98.00%) 18. (0.00014) RY*( 1) H 3 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0165 -0.0533 -0.1322 19. (0.00001) RY*( 2) H 3 s( 0.03%)p99.99( 99.97%) 20. (0.00001) RY*( 3) H 3 s( 0.30%)p99.99( 99.70%) 21. (0.00001) RY*( 4) H 3 s( 1.76%)p55.67( 98.24%) 22. (0.00119) RY*( 1) H 4 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0338 -0.0398 -0.2925 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.1375 0.9792 -0.1490 24. (0.00021) RY*( 3) H 4 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.1140 0.1269 0.9395 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0228 -0.0832 -0.2844 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9263 -0.3751 0.0355 28. (0.00021) RY*( 3) H 5 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.0752 0.2720 0.9122 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0327 -0.0128 -0.2951 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7888 0.6041 -0.1137 32. (0.00021) RY*( 3) H 6 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.1083 0.0370 0.9480 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9612 -0.0001 -0.0080 -0.0003 -0.0226 -0.0879 -0.2295 -0.0135 -0.1210 0.0118 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0044 0.0131 0.9500 -0.0020 -0.1480 0.1086 -0.0168 -0.2424 -0.0135 0.0659 36. (0.00066) RY*( 3) B 7 s( 1.83%)p51.09( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0555 0.1225 0.0011 -0.0237 0.0072 -0.1486 0.0462 -0.9543 0.0014 0.0090 0.0566 -0.0043 0.2071 37. (0.00002) RY*( 4) B 7 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.40%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 2.16%)d45.30( 97.84%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.35%)d17.69( 94.65%) 41. (0.00000) RY*( 8) B 7 s( 0.05%)p99.99( 6.20%)d99.99( 93.76%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.49%)d66.28( 98.51%) 43. (0.00000) RY*(10) B 7 s( 0.70%)p 7.35( 5.15%)d99.99( 94.15%) 44. (0.00048) RY*( 1) N 8 s( 59.82%)p 0.63( 37.82%)d 0.04( 2.36%) 0.0000 -0.0191 0.7726 -0.0314 -0.0009 -0.0151 -0.0054 -0.0944 -0.0346 -0.6065 -0.0010 -0.0065 -0.0405 0.0031 -0.1481 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0555 -0.0009 -0.0020 -0.0005 -0.0011 0.2419 0.9409 -0.0092 0.2259 -0.0355 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0008 0.0018 0.0255 0.0549 -0.0040 -0.0086 -0.1682 0.0557 0.9455 -0.0539 -0.2606 47. (0.00003) RY*( 4) N 8 s( 38.71%)p 1.58( 61.23%)d 0.00( 0.07%) 48. (0.00000) RY*( 5) N 8 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.30%) 51. (0.00000) RY*( 8) N 8 s( 0.01%)p 1.00( 99.67%)d 0.00( 0.32%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.32( 0.60%)d52.71( 97.55%) 54. (0.00205) BD*( 1) H 1 - B 7 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0162 0.0034 0.0072 ( 53.13%) -0.7289* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 -0.8136 0.0065 -0.1426 -0.0015 -0.1862 -0.0156 -0.0072 -0.0016 0.0001 -0.0244 0.0159 55. (0.00205) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0098 0.0139 0.0062 ( 53.13%) -0.7289* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.4957 -0.0046 -0.6729 0.0030 -0.1362 -0.0160 0.0246 -0.0008 0.0015 0.0065 0.0159 56. (0.00205) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0059 -0.0136 0.0103 ( 53.13%) -0.7289* B 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.3013 -0.0030 0.7112 -0.0087 -0.3469 -0.0142 -0.0171 0.0044 0.0108 0.0170 0.0136 57. (0.00811) BD*( 1) H 4 - N 8 ( 72.14%) 0.8493* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0310 -0.0049 -0.0034 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.8165 0.0146 0.1607 0.0026 0.3024 0.0038 -0.0061 -0.0186 -0.0035 -0.0109 0.0037 58. (0.00811) BD*( 1) H 5 - N 8 ( 72.14%) 0.8493* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0116 -0.0277 0.0095 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.2984 0.0054 0.6931 0.0127 -0.4630 -0.0067 0.0062 -0.0084 -0.0194 -0.0054 0.0034 59. (0.00811) BD*( 1) H 6 - N 8 ( 72.14%) 0.8493* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0190 0.0251 0.0015 ( 27.86%) -0.5279* N 8 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.4928 0.0089 -0.6909 -0.0121 -0.2523 -0.0029 -0.0124 -0.0104 0.0143 -0.0054 -0.0056 60. (0.00525) BD*( 1) B 7 - N 8 ( 81.89%) 0.9050* B 7 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) 0.0001 0.3927 -0.0205 0.0003 -0.0225 -0.0006 -0.1411 -0.0040 -0.9065 -0.0256 0.0003 0.0021 0.0133 -0.0010 0.0488 ( 18.11%) -0.4255* N 8 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.0197 -0.0011 0.1235 -0.0067 0.7932 -0.0429 0.0000 -0.0001 -0.0006 0.0000 -0.0023 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 7 101.8 189.8 -- -- -- 76.2 10.1 2.0 2. BD ( 1) H 2 - B 7 98.4 306.5 -- -- -- 79.6 126.2 2.0 3. BD ( 1) H 3 - B 7 113.3 67.1 -- -- -- 64.7 247.0 2.0 4. BD ( 1) H 4 - N 8 71.8 10.8 -- -- -- 109.9 191.1 1.7 5. BD ( 1) H 5 - N 8 60.3 246.8 -- -- -- 121.4 66.7 1.7 6. BD ( 1) H 6 - N 8 75.2 125.7 -- -- -- 106.5 305.5 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 34. RY*( 1) B 7 0.51 1.22 0.022 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.80 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.034 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.034 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.034 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.91 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99085 -0.33992 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33992 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33992 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99649 -0.67478 60(g),34(v) 5. BD ( 1) H 5 - N 8 1.99649 -0.67478 60(g) 6. BD ( 1) H 6 - N 8 1.99649 -0.67478 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59763 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58899 60(g) 9. CR ( 1) N 8 1.99973 -14.26066 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83263 11. RY*( 2) H 1 0.00001 2.90311 12. RY*( 3) H 1 0.00001 2.34765 13. RY*( 4) H 1 0.00001 2.28879 14. RY*( 1) H 2 0.00014 0.83263 15. RY*( 2) H 2 0.00001 2.54379 16. RY*( 3) H 2 0.00001 2.72073 17. RY*( 4) H 2 0.00001 2.27503 18. RY*( 1) H 3 0.00014 0.83263 19. RY*( 2) H 3 0.00001 2.41004 20. RY*( 3) H 3 0.00001 2.76765 21. RY*( 4) H 3 0.00001 2.36185 22. RY*( 1) H 4 0.00119 0.72010 23. RY*( 2) H 4 0.00022 2.29803 24. RY*( 3) H 4 0.00021 2.15138 25. RY*( 4) H 4 0.00001 2.96040 26. RY*( 1) H 5 0.00119 0.72010 27. RY*( 2) H 5 0.00022 2.29803 28. RY*( 3) H 5 0.00021 2.15138 29. RY*( 4) H 5 0.00001 2.96040 30. RY*( 1) H 6 0.00119 0.72010 31. RY*( 2) H 6 0.00022 2.29803 32. RY*( 3) H 6 0.00021 2.15138 33. RY*( 4) H 6 0.00001 2.96040 34. RY*( 1) B 7 0.00100 0.54794 35. RY*( 2) B 7 0.00100 0.54794 36. RY*( 3) B 7 0.00066 0.60750 37. RY*( 4) B 7 0.00002 0.82440 38. RY*( 5) B 7 0.00000 3.51435 39. RY*( 6) B 7 0.00000 1.95339 40. RY*( 7) B 7 0.00000 1.62592 41. RY*( 8) B 7 0.00000 1.66999 42. RY*( 9) B 7 0.00000 1.93022 43. RY*( 10) B 7 0.00000 1.82357 44. RY*( 1) N 8 0.00048 1.25744 45. RY*( 2) N 8 0.00032 2.28916 46. RY*( 3) N 8 0.00032 2.28916 47. RY*( 4) N 8 0.00003 0.95552 48. RY*( 5) N 8 0.00000 3.82235 49. RY*( 6) N 8 0.00000 2.25311 50. RY*( 7) N 8 0.00000 0.76429 51. RY*( 8) N 8 0.00000 0.76466 52. RY*( 9) N 8 0.00000 2.25319 53. RY*( 10) N 8 0.00000 2.29865 54. BD*( 1) H 1 - B 7 0.00205 0.48726 55. BD*( 1) H 2 - B 7 0.00205 0.48727 56. BD*( 1) H 3 - B 7 0.00205 0.48727 57. BD*( 1) H 4 - N 8 0.00811 0.41827 58. BD*( 1) H 5 - N 8 0.00811 0.41827 59. BD*( 1) H 6 - N 8 0.00811 0.41827 60. BD*( 1) B 7 - N 8 0.00525 0.26732 ------------------------------- Total Lewis 17.95505 ( 99.7503%) Valence non-Lewis 0.03575 ( 0.1986%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.2646 0.0009 0.0010 0.0011 9.7382 9.9016 Low frequencies --- 262.8938 631.2165 638.0902 Diagonal vibrational polarizability: 2.5485616 2.6060718 4.9800593 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 A A A Frequencies -- 262.8938 631.2165 638.0902 Red. masses -- 1.0078 5.0084 1.0452 Frc consts -- 0.0410 1.1757 0.2507 IR Inten -- 0.0000 14.1534 3.5706 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.36 -0.05 0.04 0.05 0.28 0.06 -0.16 -0.17 2 1 -0.29 -0.22 0.04 -0.01 0.07 0.28 0.06 -0.02 0.46 3 1 0.34 -0.14 0.01 -0.01 0.01 0.29 0.09 -0.15 -0.25 4 1 -0.06 0.44 -0.07 -0.01 -0.05 -0.36 0.09 -0.22 -0.21 5 1 0.42 -0.17 0.02 -0.01 -0.06 -0.35 0.11 -0.21 -0.32 6 1 -0.35 -0.27 0.05 -0.01 -0.05 -0.36 0.10 -0.06 0.60 7 5 0.00 0.00 0.00 0.01 0.07 0.47 -0.02 0.02 0.00 8 7 0.00 0.00 0.00 -0.01 -0.06 -0.36 -0.02 0.04 -0.01 4 5 6 A A A Frequencies -- 638.1114 1068.7877 1068.8061 Red. masses -- 1.0452 1.3342 1.3341 Frc consts -- 0.2507 0.8979 0.8980 IR Inten -- 3.5692 40.5051 40.5002 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.01 0.43 -0.01 0.10 -0.33 0.03 -0.16 -0.53 2 1 -0.13 -0.09 -0.03 0.10 0.05 -0.33 0.10 0.11 0.53 3 1 -0.13 -0.10 -0.36 0.03 0.13 0.62 0.16 -0.06 0.01 4 1 -0.13 -0.02 0.55 -0.01 -0.08 0.24 -0.06 0.11 0.38 5 1 -0.18 -0.16 -0.45 -0.04 -0.13 -0.43 -0.12 0.05 0.00 6 1 -0.18 -0.12 -0.04 -0.06 -0.06 0.24 -0.10 -0.05 -0.38 7 5 0.02 0.02 0.00 -0.05 -0.12 0.02 -0.13 0.05 0.00 8 7 0.04 0.02 0.00 0.04 0.10 -0.02 0.10 -0.04 0.00 7 8 9 A A A Frequencies -- 1195.9378 1203.4407 1203.4474 Red. masses -- 1.1449 1.0609 1.0609 Frc consts -- 0.9648 0.9052 0.9052 IR Inten -- 109.1793 3.4911 3.4938 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.06 0.55 -0.12 0.73 -0.08 -0.11 -0.06 0.30 2 1 0.12 -0.05 0.56 0.42 0.22 0.19 0.43 0.40 -0.24 3 1 0.08 0.24 0.51 -0.33 -0.04 -0.25 0.62 -0.32 -0.08 4 1 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.01 0.01 6 1 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 7 5 0.00 -0.02 -0.11 0.00 -0.07 0.01 -0.07 0.00 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 1328.9326 1676.1214 1676.1273 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2269 1.7472 1.7472 IR Inten -- 113.4986 27.5471 27.5458 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 2 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 3 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 4 1 -0.20 0.05 0.54 0.00 0.59 -0.26 -0.17 0.44 0.17 5 1 0.09 0.28 0.49 -0.65 0.18 -0.14 0.24 -0.28 -0.22 6 1 0.14 -0.08 0.55 0.05 -0.11 0.30 0.60 0.44 -0.06 7 5 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 -0.02 -0.11 0.04 -0.04 0.01 -0.04 -0.04 0.01 13 14 15 A A A Frequencies -- 2472.4089 2532.7377 2532.7551 Red. masses -- 1.0218 1.1177 1.1177 Frc consts -- 3.6799 4.2241 4.2242 IR Inten -- 67.0471 231.1488 231.1414 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 0.10 0.12 0.74 0.13 0.17 0.24 0.03 0.06 2 1 -0.34 0.46 0.09 0.34 -0.48 -0.09 -0.33 0.43 0.09 3 1 -0.21 -0.49 0.23 0.05 0.15 -0.07 0.29 0.67 -0.32 4 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 7 5 0.00 -0.01 -0.04 -0.10 0.02 0.00 -0.02 -0.10 0.02 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3464.0835 3581.0396 3581.0482 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2513 8.2514 IR Inten -- 2.5140 27.8838 27.8843 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.55 0.10 0.15 0.63 0.13 0.20 0.43 0.07 0.14 5 1 -0.20 -0.47 0.26 -0.04 -0.04 0.03 0.28 0.65 -0.39 6 1 -0.33 0.46 0.12 0.41 -0.58 -0.18 -0.21 0.27 0.09 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 -0.01 -0.04 -0.07 0.04 0.00 -0.04 -0.07 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55729 103.15823 103.15825 X 0.02455 0.00000 0.99970 Y 0.15381 0.98809 -0.00378 Z 0.98780 -0.15386 -0.02426 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52701 0.83962 0.83962 Rotational constants (GHZ): 73.49105 17.49488 17.49488 Zero-point vibrational energy 183961.6 (Joules/Mol) 43.96789 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.25 908.18 918.07 918.10 1537.75 (Kelvin) 1537.77 1720.69 1731.48 1731.49 1912.04 2411.56 2411.57 3557.24 3644.04 3644.07 4984.04 5152.31 5152.32 Zero-point correction= 0.070067 (Hartree/Particle) Thermal correction to Energy= 0.073914 Thermal correction to Enthalpy= 0.074858 Thermal correction to Gibbs Free Energy= 0.046564 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150775 Sum of electronic and thermal Enthalpies= -83.149831 Sum of electronic and thermal Free Energies= -83.178125 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.382 12.021 59.549 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.604 6.059 3.120 Vibration 1 0.670 1.741 1.642 Q Log10(Q) Ln(Q) Total Bot 0.381908D-21 -21.418041 -49.316863 Total V=0 0.646557D+11 10.810607 24.892342 Vib (Bot) 0.970007D-32 -32.013225 -73.713175 Vib (Bot) 1 0.737766D+00 -0.132081 -0.304129 Vib (V=0) 0.164219D+01 0.215423 0.496030 Vib (V=0) 1 0.139123D+01 0.143400 0.330191 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578683D+04 3.762441 8.663340 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000042201 -0.000003911 0.000012677 2 1 0.000043050 -0.000009749 -0.000010454 3 1 0.000042206 0.000013516 -0.000003150 4 1 0.000033862 0.000001964 -0.000007363 5 1 0.000033441 -0.000007602 0.000001882 6 1 0.000033358 0.000004957 0.000005187 7 5 -0.000265194 0.000000082 0.000000759 8 7 0.000037075 0.000000743 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265194 RMS 0.000058181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00264 0.01753 0.01753 0.04243 0.05831 Eigenvalues --- 0.05831 0.08903 0.08903 0.12349 0.14021 Eigenvalues --- 0.14022 0.19793 0.30411 0.50894 0.50895 Eigenvalues --- 0.61208 0.94770 0.94771 Angle between quadratic step and forces= 36.67 degrees. Linear search not attempted -- first point. TrRot= -0.000148 0.000000 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.34590 0.00004 0.00000 0.00002 -0.00013 2.34577 Y1 -0.64191 0.00000 0.00000 0.00002 0.00002 -0.64189 Z1 2.11736 0.00001 0.00000 -0.00019 -0.00019 2.11717 X2 2.34589 0.00004 0.00000 0.00003 -0.00012 2.34577 Y2 -1.51274 -0.00001 0.00000 0.00015 0.00015 -1.51259 Z2 -1.61459 -0.00001 0.00000 0.00011 0.00011 -1.61448 X3 2.34590 0.00004 0.00000 0.00001 -0.00014 2.34576 Y3 2.15464 0.00001 0.00000 -0.00018 -0.00018 2.15447 Z3 -0.50277 0.00000 0.00000 0.00007 0.00007 -0.50270 X4 -2.07294 0.00003 0.00000 0.00073 0.00059 -2.07235 Y4 0.52120 0.00000 0.00000 0.00001 0.00001 0.52121 Z4 -1.71909 -0.00001 0.00000 -0.00016 -0.00015 -1.71925 X5 -2.07293 0.00003 0.00000 0.00072 0.00057 -2.07236 Y5 -1.74938 -0.00001 0.00000 -0.00014 -0.00014 -1.74952 Z5 0.40818 0.00000 0.00000 0.00007 0.00007 0.40825 X6 -2.07293 0.00003 0.00000 0.00072 0.00057 -2.07236 Y6 1.22818 0.00000 0.00000 0.00013 0.00013 1.22831 Z6 1.31092 0.00001 0.00000 0.00008 0.00008 1.31101 X7 1.77107 -0.00027 0.00000 -0.00133 -0.00148 1.76960 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.38204 0.00004 0.00000 0.00028 0.00013 -1.38191 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001477 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-2.169531D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-014|Freq|RB3LYP|6-31G(d,p)|B1H6N1|HK411 7|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity int egral=grid=ultrafine||NH3BH3 frequency||0,1|H,1.241397,-0.339685,1.120 459|H,1.241391,-0.800505,-0.854405|H,1.241396,1.140188,-0.266055|H,-1. 096951,0.275808,-0.909705|H,-1.096948,-0.925732,0.215997|H,-1.096946,0 .649926,0.69371|B,0.937211,0.,-0.000001|N,-0.731342,0.,0.||Version=EM6 4W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=3.384e-009|RMSF=5.818e-005 |ZeroPoint=0.0700673|Thermal=0.0739137|Dipole=-2.1884809,0.0000014,0.0 000009|DipoleDeriv=-0.1964546,-0.0040703,0.0134275,0.0255123,-0.129828 3,0.083414,-0.0841518,0.0834129,-0.3796777,-0.1964601,-0.0095892,-0.01 02348,0.0601229,-0.2449716,-0.1498992,0.0641696,-0.1498948,-0.2645292, -0.196464,0.0136616,-0.0031884,-0.0856304,-0.3894478,0.0664842,0.01998 2,0.0664828,-0.1200514,0.166005,0.0175817,-0.0579894,0.0108011,0.20109 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08,-0.00000315,-0.00000303,0.71399341||-0.00004220,0.00000391,-0.00001 268,-0.00004305,0.00000975,0.00001045,-0.00004221,-0.00001352,0.000003 15,-0.00003386,-0.00000196,0.00000736,-0.00003344,0.00000760,-0.000001 88,-0.00003336,-0.00000496,-0.00000519,0.00026519,-0.00000008,-0.00000 076,-0.00003708,-0.00000074,-0.00000046|||@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 10:29:37 2019.