Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 39792. 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 16-May-2019 ****************************************** %chk=H:\Year 2\Inorganic Comp\BH3NH3_freq_av4217.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------ NH3BH3 frequency and Mos ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48423 0.8182 H 1.0968 -0.46646 -0.82846 B -0.9368 0. 0. N 0.73127 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 -1.241757 -1.170915 -0.012639 2 1 0 -1.241748 0.574514 1.020362 3 1 0 -1.241750 0.596406 -1.007721 4 1 0 1.096789 0.950708 0.010259 5 1 0 1.096802 -0.484234 0.818202 6 1 0 1.096800 -0.466464 -0.828462 7 5 0 -0.936799 -0.000001 0.000000 8 7 0 0.731265 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646760 7 B 1.210041 1.210041 1.210041 2.244868 2.244876 8 N 2.294344 2.294338 2.294339 1.018607 1.018604 6 7 8 6 H 0.000000 7 B 2.244875 0.000000 8 N 1.018603 1.668064 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 -0.014125 1.141473 1.268858 2 1 0 -1.005935 -0.627213 1.227942 3 1 0 1.022104 -0.601549 1.227431 4 1 0 0.011423 -0.924728 -1.118770 5 1 0 -0.829929 0.490485 -1.085152 6 1 0 0.816699 0.511328 -1.085566 7 5 0 0.000515 -0.021948 0.936541 8 7 0 -0.000402 0.017135 -0.731064 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4685993 17.4993007 17.4992907 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 40.4349837863 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) = -83.2246892617 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 1.18D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.03D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.43D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.31D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 -- -14.41343 -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 -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95654 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 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 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 0.00004 -0.00063 0.00783 0.00122 0.02015 2 2S 0.00008 0.00507 0.00792 0.00117 0.01931 3 3PX 0.00000 0.00000 0.00002 0.00091 -0.00005 4 3PY -0.00001 -0.00029 -0.00132 -0.00001 -0.00043 5 3PZ 0.00002 -0.00010 -0.00086 -0.00004 -0.00060 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01806 -0.00902 7 2S 0.00008 0.00507 0.00792 -0.01731 -0.00864 8 3PX 0.00001 0.00025 0.00115 -0.00013 -0.00059 9 3PY 0.00001 0.00015 0.00070 -0.00057 0.00059 10 3PZ 0.00002 -0.00009 -0.00082 0.00052 0.00028 11 3 H 1S 0.00004 -0.00063 0.00783 0.01684 -0.01113 12 2S 0.00008 0.00507 0.00792 0.01614 -0.01067 13 3PX -0.00001 -0.00026 -0.00117 -0.00008 0.00059 14 3PY 0.00001 0.00015 0.00068 0.00063 0.00053 15 3PZ 0.00002 -0.00009 -0.00082 -0.00048 0.00034 16 4 H 1S 0.00022 0.00012 0.13830 -0.01654 -0.27353 17 2S -0.00040 0.00134 0.01201 -0.00933 -0.15431 18 3PX 0.00000 0.00000 -0.00023 0.01216 -0.00062 19 3PY -0.00008 0.00013 0.01833 -0.00040 -0.00919 20 3PZ -0.00003 0.00023 0.00571 -0.00041 -0.00675 21 5 H 1S 0.00022 0.00012 0.13830 -0.22861 0.15109 22 2S -0.00040 0.00134 0.01201 -0.12897 0.08523 23 3PX -0.00007 0.00011 0.01611 -0.00353 0.00947 24 3PY 0.00004 -0.00007 -0.00915 0.00980 0.00625 25 3PZ -0.00003 0.00023 0.00506 -0.00523 0.00375 26 6 H 1S 0.00022 0.00012 0.13830 0.24515 0.12244 27 2S -0.00040 0.00134 0.01201 0.13830 0.06907 28 3PX 0.00007 -0.00011 -0.01587 -0.00441 -0.00916 29 3PY 0.00004 -0.00007 -0.00955 -0.00909 0.00716 30 3PZ -0.00003 0.00023 0.00507 0.00564 0.00310 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00002 0.04729 -0.00346 34 2PY 0.00000 0.00003 0.00097 0.00346 0.04728 35 2PZ -0.00021 -0.00146 -0.04151 0.00006 0.00111 36 3S -0.00073 -0.02600 -0.01980 0.00000 -0.00001 37 3PX 0.00000 0.00000 0.00001 -0.00180 0.00013 38 3PY -0.00001 -0.00003 -0.00022 -0.00013 -0.00180 39 3PZ 0.00024 0.00134 0.00934 0.00000 -0.00004 40 4XX 0.00000 -0.00921 -0.00343 -0.00003 -0.00079 41 4YY 0.00000 -0.00921 -0.00342 0.00005 0.00108 42 4ZZ 0.00046 -0.00924 0.01343 -0.00001 -0.00030 43 4XY 0.00000 0.00000 0.00000 -0.00074 0.00002 44 4XZ 0.00000 0.00000 0.00001 -0.00730 0.00053 45 4YZ -0.00001 0.00000 -0.00046 -0.00053 -0.00725 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00004 0.49351 -0.03612 49 2PY 0.00002 0.00001 0.00150 0.03611 0.49337 50 2PZ -0.00085 -0.00036 -0.06392 0.00058 0.01157 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00001 0.25243 -0.01847 53 3PY -0.00001 -0.00004 0.00049 0.01847 0.25236 54 3PZ 0.00033 0.00170 -0.02085 0.00029 0.00592 55 4XX -0.00828 -0.00020 -0.00880 0.00042 0.01242 56 4YY -0.00828 -0.00020 -0.00880 -0.00038 -0.01163 57 4ZZ -0.00847 -0.00058 -0.00782 -0.00004 -0.00080 58 4XY 0.00000 0.00000 0.00000 0.01479 -0.00055 59 4XZ 0.00000 0.00000 0.00000 -0.01906 0.00140 60 4YZ 0.00001 0.00001 -0.00003 -0.00144 -0.01971 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 0.10019 -0.13724 0.26753 -0.04840 0.01760 2 2S 0.07595 -0.14668 0.31303 -0.05663 -0.10497 3 3PX 0.00009 -0.00008 0.00103 0.00532 0.00002 4 3PY -0.00724 0.00600 -0.00537 0.00104 -0.00177 5 3PZ -0.00313 -0.00051 -0.00500 0.00090 0.00456 6 2 H 1S 0.10019 -0.13724 -0.17568 -0.20748 0.01760 7 2S 0.07595 -0.14668 -0.20555 -0.24278 -0.10497 8 3PX 0.00629 -0.00515 -0.00521 -0.00187 0.00144 9 3PY 0.00381 -0.00304 0.00164 -0.00528 0.00074 10 3PZ -0.00287 -0.00072 0.00324 0.00366 0.00461 11 3 H 1S 0.10019 -0.13724 -0.09185 0.25588 0.01760 12 2S 0.07595 -0.14668 -0.10747 0.29941 -0.10497 13 3PX -0.00638 0.00522 0.00414 -0.00369 -0.00145 14 3PY 0.00365 -0.00291 0.00349 0.00428 0.00071 15 3PZ -0.00287 -0.00072 0.00175 -0.00456 0.00461 16 4 H 1S -0.06602 -0.04112 0.06519 -0.01179 -0.06482 17 2S -0.03296 -0.06123 0.06860 -0.01241 -0.84306 18 3PX 0.00008 0.00004 -0.00032 -0.00169 -0.00015 19 3PY -0.00631 -0.00317 0.00113 -0.00023 0.01184 20 3PZ 0.00805 0.00988 -0.00220 0.00040 0.00269 21 5 H 1S -0.06601 -0.04112 -0.02238 0.06236 -0.06482 22 2S -0.03295 -0.06123 -0.02355 0.06562 -0.84307 23 3PX -0.00534 -0.00256 -0.00112 0.00062 0.01039 24 3PY 0.00280 0.00120 -0.00125 -0.00096 -0.00588 25 3PZ 0.00826 0.00998 0.00073 -0.00215 0.00227 26 6 H 1S -0.06601 -0.04112 -0.04281 -0.05056 -0.06482 27 2S -0.03295 -0.06123 -0.04505 -0.05321 -0.84306 28 3PX 0.00527 0.00253 0.00128 0.00015 -0.01023 29 3PY 0.00294 0.00127 -0.00080 0.00134 -0.00614 30 3PZ 0.00826 0.00998 0.00144 0.00176 0.00228 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 33 2PX -0.00004 -0.00013 0.06198 0.36919 0.00006 34 2PY 0.00173 0.00550 0.36908 -0.06196 -0.00277 35 2PZ -0.07406 -0.23487 0.00862 -0.00166 0.11808 36 3S 0.15364 -0.13998 0.00000 0.00000 0.21156 37 3PX -0.00001 -0.00003 0.02604 0.15511 0.00012 38 3PY 0.00030 0.00117 0.15506 -0.02603 -0.00524 39 3PZ -0.01271 -0.04995 0.00362 -0.00070 0.22361 40 4XX -0.00312 -0.01772 -0.02056 0.00426 -0.00123 41 4YY -0.00311 -0.01769 0.02030 -0.00422 -0.00123 42 4ZZ 0.01027 0.03161 0.00025 -0.00005 -0.00569 43 4XY 0.00000 0.00000 -0.00494 -0.02387 0.00000 44 4XZ 0.00001 0.00003 0.00089 0.00532 0.00000 45 4YZ -0.00036 -0.00134 0.00643 -0.00109 0.00012 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12067 0.00000 0.00000 0.19938 48 2PX 0.00021 0.00021 -0.01190 -0.07089 -0.00009 49 2PY -0.00915 -0.00890 -0.07087 0.01190 0.00376 50 2PZ 0.39104 0.37996 -0.00165 0.00032 -0.16048 51 3S 0.05279 0.22895 0.00000 0.00000 1.77328 52 3PX 0.00013 0.00014 -0.00386 -0.02300 -0.00017 53 3PY -0.00577 -0.00599 -0.02300 0.00386 0.00706 54 3PZ 0.24645 0.25596 -0.00054 0.00010 -0.30125 55 4XX -0.00144 0.00033 -0.00542 0.00114 -0.04114 56 4YY -0.00143 0.00033 0.00479 -0.00102 -0.04113 57 4ZZ 0.00291 -0.01054 0.00064 -0.00012 -0.02854 58 4XY 0.00000 0.00000 -0.00135 -0.00663 0.00000 59 4XZ 0.00000 -0.00001 0.00260 0.01549 0.00001 60 4YZ -0.00012 0.00029 0.01578 -0.00265 -0.00034 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22063 1 1 H 1S -0.00705 0.00189 -0.04528 -0.09851 -0.03391 2 2S 0.02632 -0.00707 -0.31447 -1.79121 -0.61654 3 3PX 0.00056 0.00208 0.00006 0.00561 -0.01630 4 3PY -0.00031 0.00011 -0.00422 0.00004 -0.00022 5 3PZ -0.00347 0.00093 0.01312 -0.00016 -0.00005 6 2 H 1S 0.00188 -0.00705 -0.04528 0.07862 -0.06836 7 2S -0.00704 0.02632 -0.31445 1.42970 -1.24297 8 3PX 0.00097 0.00063 0.00337 -0.00581 -0.00663 9 3PY -0.00186 -0.00019 0.00169 0.00971 0.01120 10 3PZ 0.00088 -0.00346 0.01326 0.00036 0.00015 11 3 H 1S 0.00516 0.00516 -0.04528 0.01989 0.10227 12 2S -0.01928 -0.01925 -0.31442 0.36176 1.85963 13 3PX -0.00049 0.00100 -0.00340 0.00828 -0.00158 14 3PY -0.00153 0.00113 0.00160 0.01476 -0.00289 15 3PZ 0.00250 0.00256 0.01326 0.00037 0.00010 16 4 H 1S 0.13401 -0.03601 0.04232 0.05144 0.01771 17 2S 1.51799 -0.40787 0.43320 0.09768 0.03362 18 3PX -0.00207 -0.00790 0.00003 -0.00046 0.00135 19 3PY -0.00437 0.00107 -0.00214 -0.00053 -0.00016 20 3PZ -0.00562 0.00151 0.00394 -0.01749 -0.00602 21 5 H 1S -0.09819 -0.09805 0.04232 -0.01039 -0.05340 22 2S -1.11222 -1.11069 0.43321 -0.01973 -0.10140 23 3PX 0.00568 0.00003 -0.00179 -0.00052 0.00099 24 3PY 0.00334 -0.00673 0.00091 -0.00140 -0.00066 25 3PZ 0.00412 0.00388 0.00401 0.00350 0.01813 26 6 H 1S -0.03582 0.13406 0.04232 -0.04106 0.03570 27 2S -0.40577 1.51856 0.43322 -0.07796 0.06777 28 3PX -0.00506 0.00276 0.00177 -0.00016 0.00110 29 3PY 0.00613 0.00422 0.00095 -0.00151 -0.00031 30 3PZ 0.00162 -0.00543 0.00401 0.01391 -0.01213 31 7 B 1S 0.00000 0.00000 0.03311 0.00001 0.00000 32 2S 0.00000 0.00000 -0.02364 -0.00001 0.00000 33 2PX -0.00882 -0.03123 0.00020 0.09493 -0.28757 34 2PY 0.03122 -0.00881 -0.00845 0.28749 0.09490 35 2PZ 0.00074 -0.00019 0.36085 0.00669 0.00238 36 3S -0.00001 0.00000 -0.16972 -0.00019 -0.00009 37 3PX 0.03815 0.13517 0.00073 0.59357 -1.79799 38 3PY -0.13515 0.03815 -0.03192 1.79751 0.59338 39 3PZ -0.00318 0.00082 1.36240 0.04180 0.01488 40 4XX -0.00402 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0.00000 0.00017 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00020 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00360 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00060 0.00000 49 2PY 0.00000 0.00001 0.00000 0.00000 0.00060 50 2PZ -0.00050 0.00742 0.00000 0.00000 0.00001 51 3S -0.00169 0.00846 0.00000 0.00000 0.00001 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY 0.00000 0.00001 0.00000 0.00000 0.00077 54 3PZ -0.00333 0.00913 0.00000 0.00000 0.00001 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 -0.00031 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 -0.00008 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39926 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50010 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60301 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13186 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20255 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 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 0.48856 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12928 54 3PZ 0.00000 0.00000 0.00000 0.25345 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00008 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 0.00061 57 4ZZ 0.00010 0.00051 58 4XY 0.00000 0.00000 0.00053 59 4XZ 0.00000 0.00000 0.00000 0.00122 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00129 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58890 3 3PX 0.00108 4 3PY 0.00358 5 3PZ 0.00096 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00296 9 3PY 0.00177 10 3PZ 0.00087 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00302 14 3PY 0.00171 15 3PZ 0.00087 16 4 H 1S 0.50803 17 2S 0.16573 18 3PX 0.00416 19 3PY 0.01311 20 3PZ 0.00670 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01107 24 3PY 0.00639 25 3PZ 0.00651 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01087 29 3PY 0.00659 30 3PZ 0.00651 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60217 35 2PZ 0.31545 36 3S 0.33513 37 3PX 0.25532 38 3PY 0.25521 39 3PZ 0.04284 40 4XX 0.01262 41 4YY 0.01243 42 4ZZ 0.00902 43 4XY 0.00975 44 4XZ 0.00264 45 4YZ 0.00301 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80884 50 2PZ 0.92297 51 3S 0.84750 52 3PX 0.43256 53 3PY 0.43264 54 3PZ 0.57279 55 4XX -0.01099 56 4YY -0.01125 57 4ZZ -0.01308 58 4XY 0.00486 59 4XZ 0.00785 60 4YZ 0.00838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766727 -0.020037 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020037 0.766717 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020039 0.766719 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418969 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418970 7 B 0.417340 0.417343 0.417343 -0.017534 -0.017535 -0.017535 8 N -0.027545 -0.027546 -0.027546 0.338485 0.338483 0.338483 7 8 1 H 0.417340 -0.027545 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017534 0.338485 5 H -0.017535 0.338483 6 H -0.017535 0.338483 7 B 3.582072 0.182846 8 N 0.182846 6.475931 Mulliken charges: 1 1 H -0.116968 2 H -0.116960 3 H -0.116960 4 H 0.302273 5 H 0.302273 6 H 0.302274 7 B 0.035660 8 N -0.591592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315228 8 N 0.315228 APT charges: 1 1 H -0.235370 2 H -0.235397 3 H -0.235401 4 H 0.180584 5 H 0.180585 6 H 0.180585 7 B 0.527737 8 N -0.363322 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178432 8 N 0.178432 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0031 Y= 0.1304 Z= -5.5636 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5754 ZZ= -16.1080 XY= 0.0000 XZ= -0.0003 YZ= 0.0125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1774 ZZ= -0.3552 XY= 0.0000 XZ= -0.0003 YZ= 0.0125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0737 YYY= -1.0195 ZZZ= -18.3919 XYY= 0.0559 XXY= 1.7802 XXZ= -8.0692 XZZ= -0.0012 YZZ= 0.0502 YYZ= -8.1406 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2961 YYYY= -34.4095 ZZZZ= -106.6831 XXXY= -0.0015 XXXZ= 0.0098 YYYX= 0.0030 YYYZ= 1.6312 ZZZX= -0.0199 ZZZY= 0.8480 XXYY= -11.4020 XXZZ= -23.5535 YYZZ= -23.4866 XXYZ= -0.4997 YYXZ= -0.0364 ZZXY= -0.0004 N-N= 4.043498378629D+01 E-N=-2.729565393722D+02 KE= 8.236638801194D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956809 2 O -6.674653 10.799454 3 O -0.947389 1.854137 4 O -0.547840 1.347939 5 O -0.547839 1.347936 6 O -0.503767 1.216546 7 O -0.346819 1.213964 8 O -0.266989 0.723204 9 O -0.266989 0.723205 10 V 0.028116 1.063503 11 V 0.105802 1.056161 12 V 0.105802 1.056160 13 V 0.185678 1.078829 14 V 0.220634 0.666552 15 V 0.220635 0.666551 16 V 0.249557 1.207402 17 V 0.455003 1.389707 18 V 0.455004 1.389706 19 V 0.478555 1.641504 20 V 0.652939 1.724201 21 V 0.652939 1.724201 22 V 0.668622 2.060981 23 V 0.788716 2.228198 24 V 0.801332 2.818009 25 V 0.801333 2.818012 26 V 0.887373 2.302782 27 V 0.956545 2.076314 28 V 0.956546 2.076312 29 V 0.999419 2.325142 30 V 1.184978 2.115827 31 V 1.184980 2.115830 32 V 1.441472 2.589152 33 V 1.549008 2.505684 34 V 1.549010 2.505684 35 V 1.660682 2.851516 36 V 1.760701 2.729964 37 V 1.760704 2.729965 38 V 2.005152 2.906544 39 V 2.086578 2.772312 40 V 2.180918 3.442020 41 V 2.180920 3.442024 42 V 2.270284 3.109385 43 V 2.270285 3.109380 44 V 2.294350 3.614711 45 V 2.443094 3.301690 46 V 2.443095 3.301693 47 V 2.447990 3.174359 48 V 2.691518 3.490050 49 V 2.691520 3.490050 50 V 2.724470 3.721898 51 V 2.906413 3.974052 52 V 2.906418 3.974057 53 V 3.040190 4.391616 54 V 3.163382 5.630166 55 V 3.218765 4.592792 56 V 3.218766 4.592794 57 V 3.401670 5.212707 58 V 3.401672 5.212725 59 V 3.637072 7.738855 60 V 4.113346 9.217332 Total kinetic energy from orbitals= 8.236638801194D+01 Exact polarizability: 24.110 0.000 24.109 -0.001 0.028 22.954 Approx polarizability: 31.244 0.000 31.241 -0.003 0.115 26.345 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3BH3 frequency and Mos Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00001 2.33170 4 H 1 py Ryd( 2p) 0.00028 2.89568 5 H 1 pz Ryd( 2p) 0.00009 2.34418 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00022 2.75424 9 H 2 py Ryd( 2p) 0.00009 2.48480 10 H 2 pz Ryd( 2p) 0.00008 2.33251 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00022 2.76709 14 H 3 py Ryd( 2p) 0.00008 2.47209 15 H 3 pz Ryd( 2p) 0.00008 2.33238 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55199 18 H 4 px Ryd( 2p) 0.00022 2.29802 19 H 4 py Ryd( 2p) 0.00056 2.90339 20 H 4 pz Ryd( 2p) 0.00031 2.38613 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00048 2.76739 24 H 5 py Ryd( 2p) 0.00030 2.45066 25 H 5 pz Ryd( 2p) 0.00030 2.36951 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00047 2.75344 29 H 6 py Ryd( 2p) 0.00031 2.46441 30 H 6 pz Ryd( 2p) 0.00030 2.36970 31 B 7 S Cor( 1S) 1.99948 -6.58902 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80500 34 B 7 S Ryd( 4S) 0.00001 3.57321 35 B 7 px Val( 2p) 0.95392 0.11550 36 B 7 px Ryd( 3p) 0.00097 0.44952 37 B 7 py Val( 2p) 0.95362 0.11549 38 B 7 py Ryd( 3p) 0.00097 0.44954 39 B 7 pz Val( 2p) 0.40556 0.09576 40 B 7 pz Ryd( 3p) 0.00133 0.48328 41 B 7 dxy Ryd( 3d) 0.00093 1.99175 42 B 7 dxz Ryd( 3d) 0.00007 1.69597 43 B 7 dyz Ryd( 3d) 0.00009 1.71151 44 B 7 dx2y2 Ryd( 3d) 0.00092 1.97661 45 B 7 dz2 Ryd( 3d) 0.00143 1.93839 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39020 49 N 8 S Ryd( 4S) 0.00000 3.83676 50 N 8 px Val( 2p) 1.44429 -0.27996 51 N 8 px Ryd( 3p) 0.00046 0.76248 52 N 8 py Val( 2p) 1.44439 -0.27997 53 N 8 py Ryd( 3p) 0.00047 0.76250 54 N 8 pz Val( 2p) 1.62700 -0.30117 55 N 8 pz Ryd( 3p) 0.00337 0.79994 56 N 8 dxy Ryd( 3d) 0.00032 2.40045 57 N 8 dxz Ryd( 3d) 0.00109 2.14936 58 N 8 dyz Ryd( 3d) 0.00114 2.17611 59 N 8 dx2y2 Ryd( 3d) 0.00027 2.37396 60 N 8 dz2 Ryd( 3d) 0.00004 2.30050 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05879 0.00000 1.05827 0.00052 1.05879 H 2 -0.05878 0.00000 1.05827 0.00052 1.05878 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 B 7 -0.17048 1.99948 3.16409 0.00692 5.17048 N 8 -0.96209 1.99973 5.95417 0.00819 7.96209 ======================================================================= * 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( 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 17.95499 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. (1.99085) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0002 -0.0160 -0.0084 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.0102 0.0001 0.8105 -0.0073 0.2451 0.0153 -0.0006 -0.0001 0.0052 -0.0252 -0.0155 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 0.0139 0.0085 -0.0078 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7014 0.0060 -0.4221 0.0032 0.2166 0.0155 0.0223 -0.0029 -0.0017 0.0121 -0.0158 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 -0.0141 0.0081 -0.0078 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7120 -0.0061 -0.4042 0.0030 0.2162 0.0155 -0.0217 0.0029 -0.0016 0.0132 -0.0158 4. (1.99648) BD ( 1) H 4 - N 8 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0004 -0.0311 -0.0056 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.0101 -0.0002 0.8077 0.0145 0.3625 0.0049 0.0003 0.0003 -0.0202 0.0109 0.0012 5. (1.99648) BD ( 1) H 5 - N 8 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0272 0.0154 -0.0045 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7120 0.0127 -0.4070 -0.0072 0.3337 0.0044 0.0101 -0.0171 0.0097 -0.0057 0.0025 6. (1.99648) BD ( 1) H 6 - N 8 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0268 -0.0160 0.0045 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7013 0.0125 0.4249 0.0076 -0.3340 -0.0044 0.0104 -0.0168 -0.0102 0.0052 -0.0025 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0005 0.0000 0.0215 0.0006 -0.9173 -0.0261 0.0000 0.0000 -0.0021 0.0000 0.0506 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0004 0.0000 -0.0188 0.0010 0.8027 -0.0434 0.0000 0.0000 0.0001 0.0000 -0.0024 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0005 0.0376 -0.1376 11. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.16%)p99.99( 99.84%) 13. (0.00001) RY*( 4) H 1 s( 1.90%)p51.57( 98.10%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0296 -0.0143 -0.1388 15. (0.00001) RY*( 2) H 2 s( 0.11%)p99.99( 99.89%) 16. (0.00001) RY*( 3) H 2 s( 0.03%)p99.99( 99.97%) 17. (0.00001) RY*( 4) H 2 s( 1.93%)p50.70( 98.07%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0299 -0.0136 -0.1388 19. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 20. (0.00001) RY*( 3) H 3 s( 0.02%)p99.99( 99.98%) 21. (0.00001) RY*( 4) H 3 s( 1.93%)p50.69( 98.07%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0007 0.0484 -0.2931 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0127 -0.0003 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.0023 -0.1606 0.9413 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0360 -0.0134 -0.2945 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.4890 0.8720 0.0200 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1202 0.0457 0.9462 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0358 -0.0143 -0.2945 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.5109 0.8594 0.0202 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1195 0.0488 0.9461 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( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0006 0.0000 -0.0005 0.1325 -0.2406 -0.0001 -0.0049 0.0002 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0133 0.9612 0.0003 0.0225 0.0046 0.0002 -0.2463 0.1211 -0.0099 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 0.0000 -0.0005 -0.0011 0.0226 0.0470 -0.9658 0.0000 0.0002 -0.0087 -0.0001 0.2147 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 1.96%)d49.98( 98.04%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.68%)d16.60( 94.32%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.17%)d15.21( 93.83%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.47%)d66.90( 98.53%) 43. (0.00000) RY*(10) B 7 s( 0.75%)p 6.81( 5.07%)d99.99( 94.18%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0000 -0.0003 0.0008 0.0143 -0.0350 -0.6131 0.0000 -0.0002 0.0062 0.0001 -0.1534 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 0.0561 0.0000 0.0001 0.0000 0.0000 -0.2431 0.9680 0.0018 0.0085 -0.0009 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 0.0000 -0.0001 0.0257 0.0561 0.0006 0.0013 -0.0074 -0.0018 0.9775 -0.1975 0.0396 47. (0.00003) RY*( 4) N 8 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 52. (0.00000) RY*( 9) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 53. (0.00000) RY*(10) N 8 s( 1.85%)p 0.31( 0.58%)d52.74( 97.57%) 54. (0.00206) BD*( 1) H 1 - B 7 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0002 0.0160 0.0084 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.0102 -0.0001 -0.8105 0.0073 -0.2451 -0.0153 0.0006 0.0001 -0.0052 0.0252 0.0155 55. (0.00206) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0139 -0.0085 0.0078 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.7014 -0.0060 0.4221 -0.0032 -0.2166 -0.0155 -0.0223 0.0029 0.0017 -0.0121 0.0158 56. (0.00206) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0141 -0.0081 0.0078 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7120 0.0061 0.4042 -0.0030 -0.2162 -0.0155 0.0217 -0.0029 0.0016 -0.0132 0.0158 57. (0.00812) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0004 -0.0311 -0.0056 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.0101 -0.0002 0.8077 0.0145 0.3625 0.0049 0.0003 0.0003 -0.0202 0.0109 0.0012 58. (0.00812) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0272 0.0154 -0.0045 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7120 0.0127 -0.4070 -0.0072 0.3337 0.0044 0.0101 -0.0171 0.0097 -0.0057 0.0025 59. (0.00812) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0268 -0.0160 0.0045 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.7013 0.0125 0.4249 0.0076 -0.3340 -0.0044 0.0104 -0.0168 -0.0102 0.0052 -0.0025 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0005 0.0000 0.0215 0.0006 -0.9173 -0.0261 0.0000 0.0000 -0.0021 0.0000 0.0506 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0004 0.0000 -0.0188 0.0010 0.8027 -0.0434 0.0000 0.0000 0.0001 0.0000 -0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 7 105.9 270.7 -- -- -- 72.0 90.7 2.0 2. BD ( 1) H 2 - B 7 103.9 31.0 -- -- -- 74.0 211.1 2.0 3. BD ( 1) H 3 - B 7 103.9 150.4 -- -- -- 74.1 330.4 2.0 4. BD ( 1) H 4 - N 8 67.6 90.7 -- -- -- 114.1 270.7 1.7 5. BD ( 1) H 5 - N 8 69.7 330.3 -- -- -- 112.0 150.3 1.7 6. BD ( 1) H 6 - N 8 69.6 211.2 -- -- -- 112.1 31.2 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 / 35. RY*( 2) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 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 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.035 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 0.92 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 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67477 60(g),35(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67477 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83237 11. RY*( 2) H 1 0.00001 2.33170 12. RY*( 3) H 1 0.00001 2.89833 13. RY*( 4) H 1 0.00001 2.30908 14. RY*( 1) H 2 0.00014 0.83238 15. RY*( 2) H 2 0.00001 2.75606 16. RY*( 3) H 2 0.00001 2.48519 17. RY*( 4) H 2 0.00001 2.29785 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.76894 20. RY*( 3) H 3 0.00001 2.47245 21. RY*( 4) H 3 0.00001 2.29772 22. RY*( 1) H 4 0.00119 0.72001 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15136 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71998 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15138 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.71999 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15137 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) B 7 0.00100 0.54822 35. RY*( 2) B 7 0.00100 0.54823 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82441 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.95701 40. RY*( 7) B 7 0.00000 1.62577 41. RY*( 8) B 7 0.00000 1.64401 42. RY*( 9) B 7 0.00000 1.93909 43. RY*( 10) B 7 0.00000 1.83548 44. RY*( 1) N 8 0.00048 1.25773 45. RY*( 2) N 8 0.00032 2.28892 46. RY*( 3) N 8 0.00032 2.28891 47. RY*( 4) N 8 0.00003 0.95481 48. RY*( 5) N 8 0.00000 3.82321 49. RY*( 6) N 8 0.00000 2.25285 50. RY*( 7) N 8 0.00000 0.76438 51. RY*( 8) N 8 0.00000 0.76582 52. RY*( 9) N 8 0.00000 2.25145 53. RY*( 10) N 8 0.00000 2.29887 54. BD*( 1) H 1 - B 7 0.00206 0.48687 55. BD*( 1) H 2 - B 7 0.00206 0.48687 56. BD*( 1) H 3 - B 7 0.00206 0.48687 57. BD*( 1) H 4 - N 8 0.00812 0.41799 58. BD*( 1) H 5 - N 8 0.00812 0.41800 59. BD*( 1) H 6 - N 8 0.00812 0.41800 60. BD*( 1) B 7 - N 8 0.00526 0.26754 ------------------------------- 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 --- -0.0014 -0.0010 -0.0010 12.5258 18.8909 42.6127 Low frequencies --- 266.2536 632.2667 638.9708 Diagonal vibrational polarizability: 2.5465389 2.5480007 5.0228964 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 -- 266.2463 632.2666 638.9707 Red. masses -- 1.0078 4.9913 1.0455 Frc consts -- 0.0421 1.1756 0.2515 IR Inten -- 0.0000 14.0162 3.5652 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.00 0.00 0.00 0.03 0.27 0.01 -0.12 0.46 2 1 0.19 -0.31 -0.01 -0.03 -0.02 0.30 0.03 -0.14 -0.20 3 1 0.18 0.32 0.01 0.03 -0.02 0.30 -0.01 -0.13 -0.26 4 1 -0.45 -0.01 0.00 0.00 0.02 -0.38 0.02 -0.19 0.58 5 1 0.22 0.39 0.01 0.00 0.02 -0.35 0.00 -0.19 -0.34 6 1 0.23 -0.39 -0.01 0.00 0.02 -0.35 0.03 -0.20 -0.26 7 5 0.00 0.00 0.00 0.00 -0.01 0.48 0.00 0.03 0.01 8 7 0.00 0.00 0.00 0.00 0.01 -0.36 0.00 0.05 0.00 4 5 6 A A A Frequencies -- 640.0220 1069.2747 1069.3835 Red. masses -- 1.0452 1.3347 1.3342 Frc consts -- 0.2523 0.8991 0.8990 IR Inten -- 3.5410 40.5374 40.4613 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.01 -0.04 -0.14 0.03 -0.33 0.09 0.05 -0.54 2 1 0.12 -0.02 0.41 -0.09 0.13 -0.29 -0.01 0.07 0.56 3 1 0.12 0.04 -0.38 -0.03 0.01 0.63 0.08 0.15 -0.02 4 1 0.21 0.02 -0.05 0.11 -0.04 0.24 -0.07 -0.07 0.38 5 1 0.18 0.05 -0.48 0.06 -0.03 -0.45 -0.06 -0.11 0.01 6 1 0.18 -0.01 0.53 0.09 -0.09 0.21 -0.02 -0.07 -0.40 7 5 -0.03 0.00 0.00 0.12 -0.07 0.00 -0.07 -0.12 0.00 8 7 -0.05 0.00 0.00 -0.09 0.05 0.00 0.05 0.09 0.00 7 8 9 A A A Frequencies -- 1196.4557 1203.7046 1203.7691 Red. masses -- 1.1450 1.0612 1.0608 Frc consts -- 0.9657 0.9059 0.9056 IR Inten -- 108.7660 3.6943 3.5203 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.18 0.53 0.33 -0.13 0.27 0.67 0.07 -0.13 2 1 0.17 0.05 0.55 -0.30 0.31 -0.21 0.25 -0.57 -0.18 3 1 -0.17 0.05 0.56 0.37 0.65 0.02 -0.09 0.10 0.27 4 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.01 5 1 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 6 1 0.00 0.00 -0.02 0.00 -0.01 0.02 -0.01 0.01 0.01 7 5 0.00 0.01 -0.11 -0.03 -0.07 -0.01 -0.07 0.03 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 -- 1329.4809 1676.3629 1676.5702 Red. masses -- 1.1792 1.0557 1.0554 Frc consts -- 1.2280 1.7479 1.7480 IR Inten -- 113.6002 27.5951 27.5189 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.01 3 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 4 1 0.00 -0.22 0.53 -0.02 -0.16 0.28 0.75 0.00 0.01 5 1 -0.18 0.09 0.54 0.38 0.52 -0.14 0.08 0.40 0.25 6 1 0.18 0.10 0.54 -0.40 0.53 -0.12 0.07 -0.36 -0.26 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 13 14 15 A A A Frequencies -- 2470.3508 2530.2655 2530.4653 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2165 IR Inten -- 67.2202 231.2954 231.3600 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.56 0.16 -0.01 0.78 0.23 -0.01 -0.04 -0.01 2 1 -0.48 -0.29 0.14 0.37 0.21 -0.11 0.56 0.35 -0.17 3 1 0.49 -0.28 0.14 -0.32 0.17 -0.09 0.60 -0.35 0.18 4 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 7 5 0.00 0.00 -0.04 0.00 -0.10 0.00 -0.10 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3462.4740 3579.3388 3579.4000 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2543 8.2435 8.2439 IR Inten -- 2.5089 27.9208 27.9208 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 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 -0.01 0.54 0.19 -0.01 0.76 0.30 -0.02 0.01 0.00 5 1 0.48 -0.27 0.17 -0.34 0.18 -0.14 0.57 -0.33 0.24 6 1 -0.47 -0.28 0.17 0.33 0.18 -0.14 0.57 0.35 -0.24 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56480 103.13219 103.13225 X 0.00055 0.00000 1.00000 Y -0.02343 0.99973 0.00001 Z 0.99973 0.02343 -0.00055 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46860 17.49930 17.49929 Zero-point vibrational energy 183954.6 (Joules/Mol) 43.96620 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.07 909.69 919.34 920.85 1538.45 (Kelvin) 1538.60 1721.43 1731.86 1731.95 1912.82 2411.91 2412.21 3554.28 3640.48 3640.77 4981.72 5149.86 5149.95 Zero-point correction= 0.070065 (Hartree/Particle) Thermal correction to Energy= 0.073904 Thermal correction to Enthalpy= 0.074849 Thermal correction to Gibbs Free Energy= 0.046568 Sum of electronic and zero-point Energies= -83.154625 Sum of electronic and thermal Energies= -83.150785 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.376 12.005 59.520 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.043 3.091 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.380212D-21 -21.419974 -49.321314 Total V=0 0.641849D+11 10.807433 24.885033 Vib (Bot) 0.965795D-32 -32.015115 -73.717527 Vib (Bot) 1 0.727256D+00 -0.138313 -0.318477 Vib (V=0) 0.163039D+01 0.212292 0.488820 Vib (V=0) 1 0.138255D+01 0.140682 0.323932 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000046225 0.000115872 0.000002632 2 1 0.000041592 -0.000054229 -0.000097474 3 1 0.000044040 -0.000055583 0.000097636 4 1 -0.000065528 -0.000106941 -0.000001383 5 1 -0.000054266 0.000048886 -0.000087386 6 1 -0.000051805 0.000048942 0.000087194 7 5 -0.000039627 -0.000013616 -0.000003033 8 7 0.000079368 0.000016669 0.000001815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115872 RMS 0.000062595 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 --- 0.00270 0.01758 0.01763 0.04247 0.05832 Eigenvalues --- 0.05837 0.08907 0.08909 0.12357 0.14024 Eigenvalues --- 0.14030 0.19810 0.30424 0.50804 0.50815 Eigenvalues --- 0.61170 0.94696 0.94699 Angle between quadratic step and forces= 49.38 degrees. Linear search not attempted -- first point. TrRot= 0.000005 -0.000011 -0.000002 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34658 0.00005 0.00000 0.00047 0.00047 -2.34611 Y1 -2.21271 0.00012 0.00000 0.00048 0.00047 -2.21224 Z1 -0.02388 0.00000 0.00000 0.00016 0.00016 -0.02373 X2 -2.34656 0.00004 0.00000 0.00059 0.00060 -2.34597 Y2 1.08567 -0.00005 0.00000 -0.00008 -0.00009 1.08558 Z2 1.92820 -0.00010 0.00000 -0.00049 -0.00049 1.92771 X3 -2.34657 0.00004 0.00000 0.00062 0.00062 -2.34595 Y3 1.12704 -0.00006 0.00000 -0.00028 -0.00029 1.12675 Z3 -1.90432 0.00010 0.00000 0.00037 0.00036 -1.90395 X4 2.07263 -0.00007 0.00000 -0.00078 -0.00078 2.07185 Y4 1.79658 -0.00011 0.00000 -0.00013 -0.00014 1.79644 Z4 0.01939 0.00000 0.00000 0.00015 0.00014 0.01953 X5 2.07266 -0.00005 0.00000 -0.00054 -0.00053 2.07212 Y5 -0.91507 0.00005 0.00000 -0.00006 -0.00007 -0.91514 Z5 1.54618 -0.00009 0.00000 -0.00021 -0.00022 1.54596 X6 2.07265 -0.00005 0.00000 -0.00050 -0.00049 2.07216 Y6 -0.88149 0.00005 0.00000 0.00022 0.00021 -0.88128 Z6 -1.56557 0.00009 0.00000 0.00006 0.00006 -1.56551 X7 -1.77029 -0.00004 0.00000 0.00033 0.00034 -1.76995 Y7 0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00005 Z7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 X8 1.38189 0.00008 0.00000 -0.00023 -0.00022 1.38167 Y8 0.00000 0.00002 0.00000 -0.00002 -0.00004 -0.00004 Z8 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000779 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-1.764255D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-011|Freq|RB3LYP|6-31G(d,p)|B1H6N1|AV421 7|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||NH3BH3 frequency and Mos||0,1|H,-1.241757,-1.170915,-0.012639|H,- 1.241748,0.574514,1.020362|H,-1.24175,0.596406,-1.007721|H,1.096789,0. 950708,0.010259|H,1.096802,-0.484234,0.818202|H,1.0968,-0.466464,-0.82 8462|B,-0.936799,-0.000001,0.|N,0.731265,-0.000001,0.||Version=EM64W-G 09RevD.01|State=1-A|HF=-83.2246893|RMSD=6.238e-009|RMSF=6.259e-005|Zer oPoint=0.0700646|Thermal=0.0739043|Dipole=2.1895051,0.0000088,0.000001 1|DipoleDeriv=-0.1964644,0.0138079,0.0001457,-0.0880477,-0.4050866,-0. 0032493,-0.0009553,-0.0032379,-0.1045592,-0.1964526,-0.0068028,-0.0120 67,0.0431751,-0.1769139,-0.1284833,0.0766955,-0.1284801,-0.3328247,-0. 1964537,-0.0070659,0.0119222,0.0448212,-0.1825421,0.1317233,-0.0757457 ,0.1317113,-0.3272085,0.1660273,-0.0605666,-0.0006595,-0.0372132,0.171 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IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD 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 16 15:12:39 2019.