Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4812. 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 23-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jnl115\downloads\Year 2\Computational Inorganic\NH3BH3 Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------- NH3BH3 Frequency & MO's ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00126 H -1.09679 -0.47647 -0.82275 H -1.0968 -0.47429 0.82401 H 1.24175 -1.17099 0.00156 H 1.24175 0.58414 -1.01488 H 1.24175 0.58684 1.01332 N -0.73127 0. 0. B 0.9368 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 -1.096802 0.950757 -0.001258 2 1 0 -1.096793 -0.476471 -0.822752 3 1 0 -1.096795 -0.474291 0.824010 4 1 0 1.241745 -1.170986 0.001557 5 1 0 1.241752 0.584143 -1.014880 6 1 0 1.241753 0.586839 1.013323 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574994 2.574992 0.000000 5 H 2.575009 2.574997 3.157626 2.028207 0.000000 6 H 2.575005 3.157625 2.575004 2.028206 2.028205 7 N 1.018604 1.018605 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244874 1.210043 1.210041 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210041 1.668068 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 -0.016903 -0.968204 -1.081300 2 1 0 -0.815234 0.471924 -1.104347 3 1 0 0.831278 0.443139 -1.104314 4 1 0 0.020797 1.190712 1.222667 5 1 0 -1.023860 -0.547536 1.251027 6 1 0 1.004035 -0.583000 1.251071 7 7 0 -0.000191 -0.011812 -0.731171 8 5 0 0.000245 0.015131 0.936679 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684418 17.4992515 17.4992488 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 40.4349496161 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= 8.41D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246907296 A.U. after 11 cycles NFock= 11 Conv=0.68D-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=2557731. 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 1.88D+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 1.19D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.94D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.30D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.26D-06. 6 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 126 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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45500 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 -0.26933 -0.05055 2 2S -0.00040 0.00134 0.01201 -0.15193 -0.02852 3 3PX 0.00000 0.00000 0.00032 -0.00241 0.01193 4 3PY -0.00008 0.00014 0.01854 -0.00926 -0.00195 5 3PZ -0.00003 0.00022 0.00498 -0.00628 -0.00118 6 2 H 1S 0.00022 0.00012 0.13830 0.17844 -0.20797 7 2S -0.00040 0.00134 0.01201 0.10066 -0.11732 8 3PX -0.00007 0.00011 0.01583 0.00998 -0.00200 9 3PY 0.00004 -0.00006 -0.00942 0.00485 0.01037 10 3PZ -0.00003 0.00023 0.00543 0.00418 -0.00513 11 3 H 1S 0.00022 0.00012 0.13830 0.09088 0.25852 12 2S -0.00040 0.00134 0.01201 0.05127 0.14584 13 3PX 0.00007 -0.00011 -0.01615 -0.00828 -0.00576 14 3PY 0.00004 -0.00006 -0.00886 0.00857 -0.00771 15 3PZ -0.00003 0.00023 0.00543 0.00203 0.00630 16 4 H 1S 0.00004 -0.00063 0.00783 0.01984 0.00372 17 2S 0.00008 0.00507 0.00792 0.01901 0.00357 18 3PX 0.00000 -0.00001 -0.00002 -0.00018 0.00089 19 3PY -0.00001 -0.00030 -0.00135 -0.00044 -0.00010 20 3PZ 0.00002 -0.00009 -0.00081 -0.00058 -0.00011 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00669 -0.01904 22 2S 0.00008 0.00507 0.00792 -0.00641 -0.01825 23 3PX 0.00001 0.00026 0.00117 -0.00054 -0.00022 24 3PY 0.00001 0.00014 0.00064 0.00068 -0.00046 25 3PZ 0.00002 -0.00010 -0.00084 0.00019 0.00057 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01314 0.01532 27 2S 0.00008 0.00507 0.00792 -0.01260 0.01468 28 3PX -0.00001 -0.00025 -0.00115 0.00060 0.00002 29 3PY 0.00001 0.00015 0.00068 0.00045 0.00067 30 3PZ 0.00002 -0.00010 -0.00084 0.00038 -0.00046 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00002 -0.08277 0.48786 34 2PY -0.00001 -0.00001 -0.00103 0.48779 0.08276 35 2PZ -0.00085 -0.00036 -0.06393 -0.00785 -0.00146 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00001 -0.04234 0.24954 38 3PY 0.00001 0.00003 -0.00034 0.24951 0.04233 39 3PZ 0.00033 0.00170 -0.02085 -0.00401 -0.00075 40 4XX -0.00828 -0.00020 -0.00880 0.01213 0.00271 41 4YY -0.00828 -0.00020 -0.00880 -0.01266 -0.00281 42 4ZZ -0.00847 -0.00058 -0.00782 0.00053 0.00010 43 4XY 0.00000 0.00000 0.00000 -0.00309 0.01369 44 4XZ 0.00000 0.00000 0.00000 0.00330 -0.01940 45 4YZ 0.00000 -0.00001 0.00002 -0.01894 -0.00321 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00001 -0.00793 0.04675 49 2PY 0.00000 -0.00002 -0.00067 0.04674 0.00793 50 2PZ -0.00021 -0.00146 -0.04151 -0.00075 -0.00014 51 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00030 -0.00178 53 3PY 0.00000 0.00002 0.00015 -0.00178 -0.00030 54 3PZ 0.00024 0.00134 0.00934 0.00003 0.00001 55 4XX 0.00000 -0.00921 -0.00343 -0.00077 -0.00018 56 4YY 0.00000 -0.00921 -0.00342 0.00057 0.00014 57 4ZZ 0.00046 -0.00924 0.01343 0.00020 0.00004 58 4XY 0.00000 0.00000 0.00000 0.00022 -0.00100 59 4XZ 0.00000 0.00000 0.00001 0.00122 -0.00718 60 4YZ 0.00001 0.00000 0.00031 -0.00721 -0.00122 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S -0.06601 -0.04112 0.06249 0.02201 -0.06482 2 2S -0.03295 -0.06123 0.06576 0.02317 -0.84306 3 3PX -0.00010 -0.00005 0.00059 -0.00162 0.00021 4 3PY -0.00599 -0.00277 0.00099 0.00038 0.01194 5 3PZ 0.00829 0.01000 -0.00215 -0.00076 0.00222 6 2 H 1S -0.06601 -0.04112 -0.05031 0.04311 -0.06482 7 2S -0.03296 -0.06123 -0.05294 0.04536 -0.84307 8 3PX -0.00525 -0.00251 -0.00129 -0.00006 0.01020 9 3PY 0.00329 0.00167 -0.00050 -0.00151 -0.00609 10 3PZ 0.00814 0.00993 0.00172 -0.00145 0.00251 11 3 H 1S -0.06601 -0.04112 -0.01218 -0.06512 -0.06482 12 2S -0.03296 -0.06123 -0.01282 -0.06853 -0.84307 13 3PX 0.00536 0.00257 0.00100 0.00079 -0.01041 14 3PY 0.00310 0.00158 -0.00138 0.00084 -0.00573 15 3PZ 0.00814 0.00993 0.00044 0.00221 0.00251 16 4 H 1S 0.10019 -0.13724 0.25642 0.09034 0.01760 17 2S 0.07595 -0.14668 0.30004 0.10571 -0.10497 18 3PX -0.00013 0.00010 -0.00189 0.00508 -0.00003 19 3PY -0.00736 0.00598 -0.00531 -0.00197 -0.00159 20 3PZ -0.00284 -0.00075 -0.00458 -0.00161 0.00462 21 5 H 1S 0.10019 -0.13725 -0.04997 -0.26724 0.01760 22 2S 0.07595 -0.14668 -0.05847 -0.31269 -0.10497 23 3PX 0.00640 -0.00524 -0.00348 -0.00432 0.00146 24 3PY 0.00350 -0.00291 0.00418 -0.00345 0.00088 25 3PZ -0.00301 -0.00060 0.00084 0.00492 0.00458 26 6 H 1S 0.10019 -0.13725 -0.20644 0.17690 0.01760 27 2S 0.07595 -0.14668 -0.24155 0.20699 -0.10497 28 3PX -0.00627 0.00513 0.00545 -0.00099 -0.00143 29 3PY 0.00372 -0.00309 0.00090 0.00535 0.00093 30 3PZ -0.00301 -0.00060 0.00374 -0.00331 0.00458 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12067 0.00000 0.00000 0.19938 33 2PX 0.00010 0.00010 0.02270 -0.06820 -0.00004 34 2PY 0.00631 0.00614 -0.06820 -0.02269 -0.00259 35 2PZ 0.39110 0.38001 0.00109 0.00038 -0.16050 36 3S 0.05279 0.22895 0.00000 0.00000 1.77328 37 3PX 0.00007 0.00007 0.00736 -0.02213 -0.00008 38 3PY 0.00398 0.00414 -0.02212 -0.00736 -0.00486 39 3PZ 0.24648 0.25600 0.00036 0.00012 -0.30130 40 4XX -0.00144 0.00033 -0.00516 -0.00202 -0.04114 41 4YY -0.00144 0.00033 0.00558 0.00216 -0.04114 42 4ZZ 0.00291 -0.01054 -0.00042 -0.00015 -0.02854 43 4XY 0.00000 0.00000 0.00226 -0.00571 0.00000 44 4XZ 0.00000 0.00000 -0.00504 0.01515 0.00000 45 4YZ 0.00008 -0.00020 0.01495 0.00497 0.00023 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 48 2PX -0.00002 -0.00006 -0.11820 0.35520 0.00003 49 2PY -0.00120 -0.00379 0.35516 0.11818 0.00191 50 2PZ -0.07407 -0.23491 -0.00571 -0.00200 0.11810 51 3S 0.15365 -0.13997 -0.00001 0.00000 0.21157 52 3PX 0.00000 -0.00001 -0.04966 0.14923 0.00006 53 3PY -0.00021 -0.00081 0.14921 0.04965 0.00361 54 3PZ -0.01271 -0.04996 -0.00240 -0.00084 0.22364 55 4XX -0.00312 -0.01772 -0.01954 -0.00766 -0.00123 56 4YY -0.00312 -0.01770 0.01970 0.00771 -0.00123 57 4ZZ 0.01027 0.03162 -0.00015 -0.00005 -0.00569 58 4XY 0.00000 0.00000 0.00882 -0.02247 0.00000 59 4XZ 0.00000 0.00001 -0.00202 0.00603 0.00000 60 4YZ 0.00025 0.00092 0.00529 0.00174 -0.00008 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22064 1 1 H 1S -0.03839 0.13335 0.04232 0.05434 0.00265 2 2S -0.43487 1.51049 0.43321 0.10317 0.00503 3 3PX -0.00782 -0.00234 -0.00003 0.00005 -0.00143 4 3PY 0.00144 -0.00449 -0.00199 -0.00129 -0.00004 5 3PZ 0.00156 -0.00542 0.00402 -0.01844 -0.00090 6 2 H 1S -0.09629 -0.09992 0.04232 -0.02946 0.04574 7 2S -1.09068 -1.13185 0.43320 -0.05594 0.08684 8 3PX -0.00028 0.00578 -0.00176 -0.00016 -0.00112 9 3PY -0.00663 0.00321 0.00112 -0.00114 -0.00048 10 3PZ 0.00407 0.00406 0.00397 0.01003 -0.01553 11 3 H 1S 0.13468 -0.03343 0.04232 -0.02488 -0.04838 12 2S 1.52555 -0.37863 0.43320 -0.04723 -0.09187 13 3PX 0.00297 -0.00482 0.00180 0.00022 -0.00108 14 3PY 0.00381 0.00641 0.00106 -0.00119 0.00041 15 3PZ -0.00561 0.00127 0.00397 0.00847 0.01643 16 4 H 1S 0.00202 -0.00701 -0.04528 -0.10406 -0.00507 17 2S -0.00753 0.02617 -0.31442 -1.89211 -0.09214 18 3PX 0.00207 0.00059 -0.00006 -0.00084 0.01722 19 3PY 0.00009 -0.00046 -0.00369 -0.00003 -0.00030 20 3PZ 0.00099 -0.00343 0.01328 -0.00017 -0.00001 21 5 H 1S -0.00708 0.00176 -0.04528 0.04764 0.09265 22 2S 0.02644 -0.00657 -0.31442 0.86636 1.68477 23 3PX 0.00060 0.00093 0.00342 -0.00745 0.00379 24 3PY -0.00032 -0.00186 0.00211 0.01340 -0.00691 25 3PZ -0.00347 0.00089 0.01318 -0.00014 0.00026 26 6 H 1S 0.00506 0.00525 -0.04528 0.05642 -0.08759 27 2S -0.01890 -0.01961 -0.31443 1.02597 -1.59260 28 3PX 0.00104 -0.00051 -0.00335 0.00749 0.00478 29 3PY 0.00122 -0.00139 0.00223 0.01242 0.00802 30 3PZ 0.00246 0.00260 0.01318 -0.00011 -0.00028 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 0.04945 0.00000 0.00000 33 2PX -0.40046 -0.10775 0.00009 0.00017 -0.00565 34 2PY -0.10773 0.40041 0.00539 -0.00566 -0.00018 35 2PZ 0.00185 -0.00644 0.33380 0.00010 0.00000 36 3S 0.00001 0.00000 0.17941 0.00003 0.00001 37 3PX -0.96446 -0.25950 0.00021 0.00604 -0.19367 38 3PY -0.25947 0.96434 0.01296 -0.19364 -0.00604 39 3PZ 0.00444 -0.01551 0.80201 0.00315 0.00015 40 4XX 0.00389 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0.00002 54 3PZ 0.00143 0.00221 0.00002 0.00001 0.00002 55 4XX 0.00333 0.00468 0.00006 -0.00001 0.00001 56 4YY -0.00022 -0.00066 -0.00001 -0.00001 -0.00001 57 4ZZ -0.00075 -0.00267 -0.00002 -0.00001 -0.00001 58 4XY 0.00306 0.00119 0.00003 0.00000 0.00003 59 4XZ 0.00038 0.00015 0.00000 0.00001 -0.00001 60 4YZ 0.00013 0.00005 0.00001 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39926 33 2PX 0.00000 0.00000 0.50005 34 2PY 0.00000 0.00000 0.00000 0.50007 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60304 36 3S -0.03326 0.33385 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 0.13184 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20257 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 0.00050 0.00000 0.00000 0.00729 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00001 50 2PZ -0.00094 0.01635 0.00000 0.00001 0.04448 51 3S 0.00059 -0.00895 0.00000 0.00000 0.00206 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00274 0.00000 54 3PZ -0.00015 0.00188 0.00000 0.00000 0.00656 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00049 57 4ZZ -0.00014 0.00360 0.00000 0.00000 0.00743 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 0.00060 0.00001 36 37 38 39 40 36 3S 0.48856 37 3PX 0.00000 0.12921 38 3PY 0.00000 0.00000 0.12924 39 3PZ 0.00000 0.00000 0.00000 0.25349 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00518 0.00000 0.00000 0.00000 -0.00003 42 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00025 0.00000 0.00000 -0.00273 0.00000 47 2S -0.00444 0.00000 0.00000 0.01607 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00001 0.00000 0.00133 0.00002 0.00001 50 2PZ 0.04501 0.00000 0.00002 0.05579 -0.00010 51 3S -0.02821 0.00000 0.00000 0.00226 -0.00003 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00001 54 3PZ 0.00978 0.00000 0.00000 0.00778 0.00005 55 4XX -0.00170 0.00000 0.00000 -0.00334 0.00001 56 4YY -0.00169 0.00000 0.00000 -0.00333 0.00000 57 4ZZ 0.00847 0.00000 0.00000 0.00914 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00070 42 4ZZ 0.00008 0.00051 43 4XY 0.00000 0.00000 0.00047 44 4XZ 0.00000 0.00000 0.00000 0.00128 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00123 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 -0.00001 0.00101 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00099 50 2PZ -0.00009 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY -0.00001 0.00000 0.00000 0.00000 0.00051 54 3PZ 0.00007 -0.00032 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 46 47 48 49 50 46 8 B 1S 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.28478 49 2PY 0.00000 0.00000 0.00000 0.28473 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12486 51 3S -0.02516 0.09820 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07331 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01535 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08853 52 3PX 0.00000 0.04948 53 3PY 0.00000 0.00000 0.04947 54 3PZ 0.00000 0.00000 0.00000 0.00551 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00002 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 0.00274 58 4XY 0.00000 0.00000 0.00117 59 4XZ 0.00000 0.00000 0.00000 0.00019 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16572 3 3PX 0.00417 4 3PY 0.01332 5 3PZ 0.00649 6 2 H 1S 0.50803 7 2S 0.16572 8 3PX 0.01083 9 3PY 0.00653 10 3PZ 0.00661 11 3 H 1S 0.50803 12 2S 0.16572 13 3PX 0.01110 14 3PY 0.00625 15 3PZ 0.00661 16 4 H 1S 0.52246 17 2S 0.58890 18 3PX 0.00108 19 3PY 0.00367 20 3PZ 0.00086 21 5 H 1S 0.52246 22 2S 0.58889 23 3PX 0.00303 24 3PY 0.00166 25 3PZ 0.00092 26 6 H 1S 0.52246 27 2S 0.58889 28 3PX 0.00296 29 3PY 0.00173 30 3PZ 0.00092 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80881 35 2PZ 0.92300 36 3S 0.84750 37 3PX 0.43256 38 3PY 0.43261 39 3PZ 0.57284 40 4XX -0.01099 41 4YY -0.01080 42 4ZZ -0.01309 43 4XY 0.00440 44 4XZ 0.00831 45 4YZ 0.00793 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60233 49 2PY 0.60225 50 2PZ 0.31537 51 3S 0.33512 52 3PX 0.25532 53 3PY 0.25527 54 3PZ 0.04278 55 4XX 0.01262 56 4YY 0.01273 57 4ZZ 0.00903 58 4XY 0.00946 59 4XZ 0.00293 60 4YZ 0.00270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418968 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418970 -0.021358 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021358 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766731 -0.020038 -0.020037 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766724 -0.020039 6 H -0.001439 0.003400 -0.001439 -0.020037 -0.020039 0.766720 7 N 0.338485 0.338483 0.338483 -0.027545 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417337 0.417341 0.417342 7 8 1 H 0.338485 -0.017535 2 H 0.338483 -0.017535 3 H 0.338483 -0.017535 4 H -0.027545 0.417337 5 H -0.027546 0.417341 6 H -0.027546 0.417342 7 N 6.475932 0.182853 8 B 0.182853 3.582061 Mulliken charges: 1 1 H 0.302275 2 H 0.302275 3 H 0.302274 4 H -0.116970 5 H -0.116964 6 H -0.116962 7 N -0.591599 8 B 0.035671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315225 8 B -0.315225 APT charges: 1 1 H 0.180582 2 H 0.180588 3 H 0.180586 4 H -0.235402 5 H -0.235406 6 H -0.235400 7 N -0.363324 8 B 0.527775 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178433 8 B -0.178433 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0014 Y= -0.0899 Z= -5.5644 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5752 ZZ= -16.1081 XY= 0.0000 XZ= -0.0001 YZ= -0.0086 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1776 ZZ= -0.3553 XY= 0.0000 XZ= -0.0001 YZ= -0.0086 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0771 YYY= -1.9820 ZZZ= -18.3928 XYY= -0.0855 XXY= 1.4585 XXZ= -8.1334 XZZ= -0.0006 YZZ= -0.0356 YYZ= -8.0805 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2647 ZZZZ= -106.7041 XXXY= -0.0014 XXXZ= -0.0505 YYYX= 0.0020 YYYZ= 0.1964 ZZZX= -0.0094 ZZZY= -0.5832 XXYY= -11.4605 XXZZ= -23.4949 YYZZ= -23.5487 XXYZ= -0.9781 YYXZ= 0.0379 ZZXY= -0.0010 N-N= 4.043494961608D+01 E-N=-2.729564652324D+02 KE= 8.236638028250D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413432 21.956809 2 O -6.674653 10.799454 3 O -0.947389 1.854137 4 O -0.547840 1.347936 5 O -0.547839 1.347937 6 O -0.503767 1.216541 7 O -0.346818 1.213965 8 O -0.266990 0.723204 9 O -0.266989 0.723205 10 V 0.028116 1.063504 11 V 0.105802 1.056160 12 V 0.105802 1.056158 13 V 0.185679 1.078855 14 V 0.220633 0.666553 15 V 0.220636 0.666555 16 V 0.249557 1.207393 17 V 0.455004 1.389704 18 V 0.455005 1.389702 19 V 0.478557 1.641490 20 V 0.652936 1.724206 21 V 0.652939 1.724199 22 V 0.668620 2.060996 23 V 0.788716 2.228204 24 V 0.801331 2.818007 25 V 0.801332 2.818010 26 V 0.887374 2.302765 27 V 0.956546 2.076315 28 V 0.956546 2.076314 29 V 0.999419 2.325133 30 V 1.184979 2.115828 31 V 1.184980 2.115829 32 V 1.441472 2.589151 33 V 1.549009 2.505684 34 V 1.549009 2.505685 35 V 1.660681 2.851509 36 V 1.760700 2.729961 37 V 1.760701 2.729963 38 V 2.005152 2.906543 39 V 2.086577 2.772312 40 V 2.180918 3.442020 41 V 2.180919 3.442017 42 V 2.270285 3.109383 43 V 2.270286 3.109387 44 V 2.294350 3.614708 45 V 2.443094 3.301695 46 V 2.443095 3.301691 47 V 2.447986 3.174354 48 V 2.691516 3.490046 49 V 2.691517 3.490048 50 V 2.724466 3.721893 51 V 2.906415 3.974054 52 V 2.906417 3.974055 53 V 3.040189 4.391617 54 V 3.163383 5.630174 55 V 3.218764 4.592788 56 V 3.218766 4.592796 57 V 3.401669 5.212714 58 V 3.401671 5.212720 59 V 3.637074 7.738851 60 V 4.113343 9.217327 Total kinetic energy from orbitals= 8.236638028250D+01 Exact polarizability: 24.111 0.000 24.110 0.000 -0.018 22.954 Approx polarizability: 31.244 0.000 31.243 -0.001 -0.079 26.344 ******************************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 & MO's 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) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00022 2.29811 4 H 1 py Ryd( 2p) 0.00057 2.92179 5 H 1 pz Ryd( 2p) 0.00030 2.36765 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55198 8 H 2 px Ryd( 2p) 0.00047 2.75114 9 H 2 py Ryd( 2p) 0.00031 2.45766 10 H 2 pz Ryd( 2p) 0.00031 2.37875 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00048 2.76959 14 H 3 py Ryd( 2p) 0.00030 2.43922 15 H 3 pz Ryd( 2p) 0.00031 2.37874 16 H 4 S Val( 1S) 1.05827 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00001 2.33178 19 H 4 py Ryd( 2p) 0.00029 2.90871 20 H 4 pz Ryd( 2p) 0.00008 2.33106 21 H 5 S Val( 1S) 1.05827 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00022 2.76921 24 H 5 py Ryd( 2p) 0.00008 2.46347 25 H 5 pz Ryd( 2p) 0.00008 2.33887 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00021 2.75204 29 H 6 py Ryd( 2p) 0.00008 2.48063 30 H 6 pz Ryd( 2p) 0.00008 2.33889 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83674 35 N 7 px Val( 2p) 1.44429 -0.27996 36 N 7 px Ryd( 3p) 0.00046 0.76247 37 N 7 py Val( 2p) 1.44434 -0.27997 38 N 7 py Ryd( 3p) 0.00047 0.76248 39 N 7 pz Val( 2p) 1.62706 -0.30117 40 N 7 pz Ryd( 3p) 0.00337 0.79995 41 N 7 dxy Ryd( 3d) 0.00027 2.37814 42 N 7 dxz Ryd( 3d) 0.00113 2.17170 43 N 7 dyz Ryd( 3d) 0.00110 2.15353 44 N 7 dx2y2 Ryd( 3d) 0.00031 2.39640 45 N 7 dz2 Ryd( 3d) 0.00004 2.30060 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80500 49 B 8 S Ryd( 4S) 0.00001 3.57321 50 B 8 px Val( 2p) 0.95392 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44953 52 B 8 py Val( 2p) 0.95378 0.11550 53 B 8 py Ryd( 3p) 0.00097 0.44953 54 B 8 pz Val( 2p) 0.40540 0.09576 55 B 8 pz Ryd( 3p) 0.00133 0.48330 56 B 8 dxy Ryd( 3d) 0.00092 1.97904 57 B 8 dxz Ryd( 3d) 0.00009 1.70869 58 B 8 dyz Ryd( 3d) 0.00008 1.69843 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98948 60 B 8 dz2 Ryd( 3d) 0.00143 1.93859 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05879 0.00000 1.05827 0.00052 1.05879 H 5 -0.05879 0.00000 1.05827 0.00052 1.05879 H 6 -0.05878 0.00000 1.05827 0.00052 1.05878 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17048 1.99948 3.16409 0.00692 5.17048 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0005 -0.0313 -0.0043 ( 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 0.0144 0.0003 0.8214 0.0147 0.3303 0.0043 -0.0004 -0.0003 -0.0196 0.0117 0.0026 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0267 0.0160 -0.0051 ( 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 0.6996 0.0125 -0.4147 -0.0074 0.3500 0.0047 0.0098 -0.0172 0.0102 -0.0055 0.0018 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0273 -0.0150 0.0051 ( 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 0.7136 0.0128 0.3900 0.0070 -0.3500 -0.0047 0.0093 -0.0175 -0.0096 0.0062 -0.0018 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0003 -0.0163 -0.0077 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.0143 -0.0001 0.8195 -0.0067 0.2128 0.0156 0.0009 0.0001 0.0031 -0.0254 -0.0158 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0142 0.0077 -0.0081 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7137 0.0061 -0.3919 0.0036 0.2326 0.0154 0.0214 -0.0038 -0.0022 0.0135 -0.0157 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0139 0.0082 -0.0081 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.6995 -0.0060 -0.4166 0.0038 0.2326 0.0154 -0.0223 0.0038 -0.0023 0.0119 -0.0157 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0002 0.0000 0.0130 -0.0007 0.8028 -0.0434 0.0000 0.0000 -0.0001 0.0000 -0.0024 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0002 0.0000 -0.0148 -0.0004 -0.9174 -0.0261 0.0000 0.0000 0.0014 0.0000 0.0506 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( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0006 0.0367 -0.2947 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9998 -0.0175 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0021 -0.1232 0.9469 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0355 -0.0261 -0.2938 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.5151 -0.8570 0.0143 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1183 0.0869 0.9435 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0364 -0.0249 -0.2938 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.4848 0.8745 -0.0143 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1212 0.0826 0.9435 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0006 0.0321 -0.1390 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.13%)p99.99( 99.87%) 25. (0.00001) RY*( 4) H 4 s( 1.94%)p50.58( 98.06%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0301 -0.0189 -0.1381 27. (0.00001) RY*( 2) H 5 s( 0.11%)p99.99( 99.89%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 1.92%)p51.17( 98.08%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0294 -0.0199 -0.1381 31. (0.00001) RY*( 2) H 6 s( 0.10%)p99.99( 99.90%) 32. (0.00001) RY*( 3) H 6 s( 0.05%)p99.99( 99.95%) 33. (0.00001) RY*( 4) H 6 s( 1.92%)p51.16( 98.08%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0317 0.0000 -0.0002 -0.0006 -0.0099 -0.0350 -0.6132 0.0000 -0.0001 -0.0042 0.0000 -0.1535 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 0.0258 0.0560 -0.0001 -0.0001 0.0000 0.0000 -0.2045 0.9769 -0.0026 -0.0107 -0.0004 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 0.0001 0.0001 0.0258 0.0559 -0.0004 -0.0009 0.0113 0.0024 0.9694 -0.2359 -0.0272 37. (0.00003) RY*( 4) N 7 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.57%)d52.73( 97.58%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 -0.0008 0.0000 -0.0002 0.1228 -0.2456 0.0003 0.0065 0.0001 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0133 0.9613 -0.0002 -0.0155 -0.0066 -0.0001 -0.2415 0.1306 0.0068 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0000 -0.0003 0.0008 -0.0156 0.0470 -0.9659 0.0000 0.0001 0.0060 -0.0001 0.2148 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)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( 1.70%)d57.68( 98.30%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.94%)d15.83( 94.06%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.94%)d15.84( 94.06%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.71%)d57.63( 98.29%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.80( 5.07%)d99.99( 94.18%) 54. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0005 -0.0313 -0.0043 ( 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 0.0144 0.0003 0.8214 0.0147 0.3303 0.0043 -0.0004 -0.0003 -0.0196 0.0117 0.0026 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0267 0.0160 -0.0051 ( 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 0.6996 0.0125 -0.4147 -0.0074 0.3500 0.0047 0.0098 -0.0172 0.0102 -0.0055 0.0018 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0273 -0.0150 0.0051 ( 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 0.7136 0.0128 0.3900 0.0070 -0.3500 -0.0047 0.0093 -0.0175 -0.0096 0.0062 -0.0018 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0003 0.0163 0.0077 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.0143 0.0001 -0.8195 0.0067 -0.2128 -0.0156 -0.0009 -0.0001 -0.0031 0.0254 0.0158 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0142 -0.0077 0.0081 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7137 -0.0061 0.3919 -0.0036 -0.2326 -0.0154 -0.0214 0.0038 0.0022 -0.0135 0.0157 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0139 -0.0082 0.0081 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.6995 0.0060 0.4166 -0.0038 -0.2326 -0.0154 0.0223 -0.0038 0.0023 -0.0119 0.0157 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 -0.0002 0.0000 -0.0130 0.0007 -0.8028 0.0434 0.0000 0.0000 0.0001 0.0000 0.0024 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0002 0.0000 0.0148 0.0004 0.9174 0.0261 0.0000 0.0000 -0.0014 0.0000 -0.0506 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 69.9 89.0 -- -- -- 111.8 269.0 1.7 2. BD ( 1) H 2 - N 7 68.5 329.3 -- -- -- 113.2 149.3 1.7 3. BD ( 1) H 3 - N 7 68.5 208.7 -- -- -- 113.2 28.7 1.7 4. BD ( 1) H 4 - B 8 103.7 269.0 -- -- -- 74.3 89.0 2.0 5. BD ( 1) H 5 - B 8 105.1 28.8 -- -- -- 72.9 208.8 2.0 6. BD ( 1) H 6 - B 8 105.1 149.2 -- -- -- 72.9 329.2 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 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99648 -0.67477 60(g),45(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00119 0.71997 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15139 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.71999 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15137 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.71999 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15137 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83238 23. RY*( 2) H 4 0.00001 2.33178 24. RY*( 3) H 4 0.00001 2.91087 25. RY*( 4) H 4 0.00001 2.29645 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.77116 28. RY*( 3) H 5 0.00001 2.46399 29. RY*( 4) H 5 0.00001 2.30396 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.75391 32. RY*( 3) H 6 0.00001 2.48122 33. RY*( 4) H 6 0.00001 2.30396 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28891 36. RY*( 3) N 7 0.00032 2.28893 37. RY*( 4) N 7 0.00003 0.95481 38. RY*( 5) N 7 0.00000 3.82321 39. RY*( 6) N 7 0.00000 2.25286 40. RY*( 7) N 7 0.00000 0.76438 41. RY*( 8) N 7 0.00000 0.76611 42. RY*( 9) N 7 0.00000 2.25112 43. RY*( 10) N 7 0.00000 2.29888 44. RY*( 1) B 8 0.00100 0.54823 45. RY*( 2) B 8 0.00100 0.54824 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82441 48. RY*( 5) B 8 0.00000 3.51455 49. RY*( 6) B 8 0.00000 1.94830 50. RY*( 7) B 8 0.00000 1.63450 51. RY*( 8) B 8 0.00000 1.63456 52. RY*( 9) B 8 0.00000 1.94836 53. RY*( 10) B 8 0.00000 1.83565 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41800 56. BD*( 1) H 3 - N 7 0.00812 0.41800 57. BD*( 1) H 4 - B 8 0.00206 0.48687 58. BD*( 1) H 5 - B 8 0.00206 0.48687 59. BD*( 1) H 6 - B 8 0.00206 0.48687 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 0.0004 0.0015 18.3844 27.7829 40.0656 Low frequencies --- 266.4161 632.3928 639.8576 Diagonal vibrational polarizability: 2.5463487 2.5458704 5.0179371 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 -- 266.4073 632.3927 639.8573 Red. masses -- 1.0078 4.9929 1.0452 Frc consts -- 0.0421 1.1765 0.2521 IR Inten -- 0.0000 13.9760 3.5402 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 -0.01 0.00 0.00 0.00 0.37 0.20 0.05 -0.21 2 1 -0.23 -0.38 0.01 0.00 0.00 0.36 0.18 0.08 -0.37 3 1 -0.22 0.39 -0.01 0.00 0.00 0.36 0.17 0.06 0.58 4 1 0.36 -0.01 0.00 0.00 -0.04 -0.28 0.15 0.03 -0.16 5 1 -0.18 0.32 -0.01 0.03 0.01 -0.29 0.11 0.04 0.45 6 1 -0.19 -0.31 0.01 -0.03 0.01 -0.29 0.12 0.06 -0.29 7 7 0.00 0.00 0.00 0.00 0.01 0.36 -0.04 -0.02 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 -0.48 -0.03 -0.01 0.00 4 5 6 A A A Frequencies -- 640.4747 1069.2275 1069.7785 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2526 0.8991 0.8999 IR Inten -- 3.5443 40.5565 40.5345 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.16 0.55 -0.13 -0.01 0.06 -0.02 0.06 -0.44 2 1 0.05 -0.19 -0.45 -0.09 -0.03 0.35 0.02 0.11 0.27 3 1 0.08 -0.20 -0.09 -0.08 0.00 -0.42 -0.03 0.12 0.17 4 1 0.05 -0.09 0.43 0.17 0.00 -0.09 0.02 -0.03 0.62 5 1 0.06 -0.14 -0.07 0.06 -0.03 0.58 0.06 -0.15 -0.24 6 1 0.02 -0.13 -0.35 0.08 0.07 -0.50 -0.05 -0.13 -0.39 7 7 -0.02 0.04 0.00 0.10 0.01 0.00 0.01 -0.10 0.00 8 5 -0.01 0.03 0.00 -0.13 -0.02 0.00 -0.02 0.13 0.00 7 8 9 A A A Frequencies -- 1196.8674 1203.6413 1203.8051 Red. masses -- 1.1451 1.0608 1.0610 Frc consts -- 0.9665 0.9055 0.9059 IR Inten -- 108.6725 3.5787 3.6736 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.00 -0.01 2 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 -0.01 3 1 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.02 4 1 -0.01 -0.16 0.53 0.51 0.09 -0.22 0.55 -0.10 0.21 5 1 0.17 0.07 0.55 0.32 -0.66 -0.07 -0.19 0.08 -0.25 6 1 -0.17 0.07 0.55 -0.22 -0.12 0.26 0.33 0.64 0.10 7 7 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.05 0.05 0.00 -0.05 -0.05 0.00 10 11 12 A A A Frequencies -- 1330.1239 1676.4864 1676.6040 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2293 1.7479 1.7481 IR Inten -- 113.6704 27.5499 27.5282 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.20 0.54 -0.23 -0.13 0.27 0.71 -0.06 0.09 2 1 -0.18 0.12 0.53 0.35 0.37 -0.22 0.20 0.53 0.18 3 1 0.19 0.11 0.53 -0.38 0.62 -0.07 -0.05 -0.21 -0.28 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 7 7 0.00 0.00 -0.11 0.02 -0.06 0.00 -0.06 -0.02 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2470.4174 2530.4171 2530.4351 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6743 4.2162 4.2163 IR Inten -- 67.2613 231.3109 231.3525 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 4 1 0.01 0.56 0.14 0.01 0.70 0.18 -0.02 -0.36 -0.09 5 1 -0.49 -0.27 0.15 0.58 0.31 -0.19 0.36 0.21 -0.12 6 1 0.48 -0.28 0.15 -0.04 0.01 -0.01 0.67 -0.40 0.22 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 -0.05 -0.09 0.00 -0.09 0.05 0.00 16 17 18 A A A Frequencies -- 3462.5386 3579.3815 3579.4018 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2546 8.2437 8.2438 IR Inten -- 2.5096 27.9233 27.9230 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.55 0.17 0.00 0.53 0.19 -0.02 -0.55 -0.20 2 1 0.47 -0.28 0.18 0.17 -0.12 0.08 0.63 -0.37 0.28 3 1 -0.48 -0.26 0.18 0.65 0.35 -0.28 0.15 0.10 -0.07 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.01 0.00 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 -0.06 -0.05 0.00 -0.05 0.06 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 -- 24.56485 103.13248 103.13250 X 0.00026 0.00000 1.00000 Y 0.01615 0.99987 0.00000 Z 0.99987 -0.01615 -0.00026 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52592 0.83983 0.83983 Rotational constants (GHZ): 73.46844 17.49925 17.49925 Zero-point vibrational energy 183975.2 (Joules/Mol) 43.97114 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.30 909.87 920.61 921.50 1538.38 (Kelvin) 1539.17 1722.02 1731.77 1732.00 1913.75 2412.09 2412.26 3554.38 3640.70 3640.73 4981.81 5149.93 5149.95 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073911 Thermal correction to Enthalpy= 0.074855 Thermal correction to Gibbs Free Energy= 0.046577 Sum of electronic and zero-point Energies= -83.154618 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149835 Sum of electronic and thermal Free Energies= -83.178114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.380 12.001 59.517 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.603 6.039 3.088 Vibration 1 0.672 1.735 1.619 Q Log10(Q) Ln(Q) Total Bot 0.376808D-21 -21.423879 -49.330305 Total V=0 0.641429D+11 10.807149 24.884380 Vib (Bot) 0.957146D-32 -32.019022 -73.726522 Vib (Bot) 1 0.726757D+00 -0.138610 -0.319162 Vib (V=0) 0.162932D+01 0.212007 0.488163 Vib (V=0) 1 0.138214D+01 0.140553 0.323635 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000062430 -0.000101461 -0.000000278 2 1 0.000053993 0.000049803 0.000088858 3 1 0.000056855 0.000047254 -0.000091097 4 1 -0.000042899 0.000115820 0.000001642 5 1 -0.000046046 -0.000054366 0.000100465 6 1 -0.000044271 -0.000054158 -0.000098217 7 7 -0.000080234 0.000008916 0.000003175 8 5 0.000040171 -0.000011808 -0.000004549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115820 RMS 0.000062754 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 --- 0.00271 0.01762 0.01766 0.04248 0.05835 Eigenvalues --- 0.05836 0.08907 0.08910 0.12365 0.14025 Eigenvalues --- 0.14029 0.19823 0.30441 0.50808 0.50815 Eigenvalues --- 0.61187 0.94696 0.94699 Angle between quadratic step and forces= 51.08 degrees. Linear search not attempted -- first point. TrRot= -0.000005 -0.000012 -0.000002 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00006 0.00000 0.00080 0.00080 -2.07186 Y1 1.79667 -0.00010 0.00000 -0.00010 -0.00011 1.79656 Z1 -0.00238 0.00000 0.00000 0.00026 0.00025 -0.00212 X2 -2.07264 0.00005 0.00000 0.00050 0.00049 -2.07215 Y2 -0.90040 0.00005 0.00000 0.00032 0.00031 -0.90009 Z2 -1.55478 0.00009 0.00000 0.00001 0.00001 -1.55477 X3 -2.07264 0.00006 0.00000 0.00056 0.00055 -2.07209 Y3 -0.89628 0.00005 0.00000 -0.00016 -0.00017 -0.89645 Z3 1.55715 -0.00009 0.00000 -0.00027 -0.00027 1.55688 X4 2.34656 -0.00004 0.00000 -0.00042 -0.00043 2.34613 Y4 -2.21284 0.00012 0.00000 0.00048 0.00046 -2.21238 Z4 0.00294 0.00000 0.00000 0.00024 0.00024 0.00318 X5 2.34657 -0.00005 0.00000 -0.00064 -0.00064 2.34593 Y5 1.10387 -0.00005 0.00000 -0.00035 -0.00037 1.10350 Z5 -1.91785 0.00010 0.00000 0.00034 0.00033 -1.91751 X6 2.34657 -0.00004 0.00000 -0.00064 -0.00065 2.34593 Y6 1.10896 -0.00005 0.00000 -0.00001 -0.00002 1.10894 Z6 1.91490 -0.00010 0.00000 -0.00054 -0.00054 1.91436 X7 -1.38189 -0.00008 0.00000 0.00023 0.00022 -1.38167 Y7 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00003 Z7 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 X8 1.77030 0.00004 0.00000 -0.00034 -0.00034 1.76995 Y8 0.00000 -0.00001 0.00000 -0.00005 -0.00007 -0.00007 Z8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000796 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.792908D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-113|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JNL115|23 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3BH3 Frequency & MO's||0,1|H,-1.096802,0.950757,-0.001258|H,-1.0967 93,-0.476471,-0.822752|H,-1.096795,-0.474291,0.82401|H,1.241745,-1.170 986,0.001557|H,1.241752,0.584143,-1.01488|H,1.241753,0.586839,1.013323 |N,-0.731267,0.000001,0.|B,0.936801,0.000001,0.||Version=EM64W-G09RevD .01|State=1-A|HF=-83.2246907|RMSD=6.759e-009|RMSF=6.275e-005|ZeroPoint =0.0700725|Thermal=0.0739112|Dipole=-2.1894968,0.0000006,0.0000034|Dip oleDeriv=0.1660385,0.060546,-0.0000751,0.037242,0.1719014,0.0000426,-0 .0000499,0.0000465,0.2038072,0.166047,-0.0303483,-0.0524053,-0.0186496 ,0.1957971,-0.0138357,-0.0322191,-0.0138272,0.1799195,0.166046,-0.0302 024,0.0524882,-0.0185682,0.1958621,0.0137907,0.0322673,0.0137794,0.179 8509,-0.1965121,-0.0137952,0.0000284,0.0880774,-0.4051386,0.0003978,-0 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Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 15:21:18 2018.