Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7976. 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 08-May-2018 ****************************************** %chk=H:\Inorganic Comp Lab 2nd year\nh3bh3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NH3BH3 frequency ---------------- 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 -0.48424 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 -0.012640 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 -0.484235 0.818201 6 1 0 1.096800 -0.466463 -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 2.028205 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575002 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646762 1.646759 7 B 1.210041 1.210041 1.210041 2.244868 2.244876 8 N 2.294344 2.294338 2.294339 1.018607 1.018603 6 7 8 6 H 0.000000 7 B 2.244874 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 -0.012256 1.143619 1.266944 2 1 0 -1.007030 -0.623469 1.228951 3 1 0 1.021049 -0.601205 1.228477 4 1 0 0.009913 -0.926618 -1.117219 5 1 0 -0.829065 0.490059 -1.086005 6 1 0 0.817595 0.508138 -1.086389 7 5 0 0.000444 -0.020381 0.936577 8 7 0 -0.000346 0.015911 -0.731092 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686163 17.4993017 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 40.4349870866 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) = -83.2246893416 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 1.20D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.89D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.38D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.26D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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 0.95655 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 2.27028 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 -0.00421 0.01974 2 2S 0.00008 0.00507 0.00792 -0.00404 0.01892 3 3PX 0.00000 0.00000 0.00001 0.00089 0.00019 4 3PY -0.00001 -0.00029 -0.00132 0.00010 -0.00042 5 3PZ 0.00002 -0.00010 -0.00086 0.00013 -0.00059 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01499 -0.01352 7 2S 0.00008 0.00507 0.00792 -0.01436 -0.01296 8 3PX 0.00001 0.00025 0.00115 0.00003 -0.00060 9 3PY 0.00001 0.00015 0.00070 -0.00070 0.00042 10 3PZ 0.00002 -0.00009 -0.00082 0.00043 0.00041 11 3 H 1S 0.00004 -0.00063 0.00783 0.01920 -0.00622 12 2S 0.00008 0.00507 0.00792 0.01840 -0.00596 13 3PX -0.00001 -0.00026 -0.00117 -0.00023 0.00054 14 3PY 0.00001 0.00015 0.00068 0.00046 0.00068 15 3PZ 0.00002 -0.00009 -0.00082 -0.00055 0.00020 16 4 H 1S 0.00022 0.00012 0.13830 0.05721 -0.26799 17 2S -0.00040 0.00134 0.01201 0.03227 -0.15118 18 3PX 0.00000 0.00000 -0.00020 0.01188 0.00264 19 3PY -0.00008 0.00013 0.01834 0.00205 -0.00898 20 3PZ -0.00003 0.00023 0.00568 0.00141 -0.00660 21 5 H 1S 0.00022 0.00012 0.13830 -0.26069 0.08445 22 2S -0.00040 0.00134 0.01201 -0.14706 0.04764 23 3PX -0.00007 0.00011 0.01609 -0.00592 0.00819 24 3PY 0.00004 -0.00007 -0.00917 0.00777 0.00863 25 3PZ -0.00003 0.00023 0.00508 -0.00605 0.00220 26 6 H 1S 0.00022 0.00012 0.13830 0.20348 0.18354 27 2S -0.00040 0.00134 0.01201 0.11479 0.10354 28 3PX 0.00007 -0.00011 -0.01588 -0.00182 -0.00999 29 3PY 0.00004 -0.00007 -0.00952 -0.01066 0.00449 30 3PZ -0.00003 0.00023 0.00508 0.00463 0.00448 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 0.04648 0.00939 34 2PY 0.00000 0.00003 0.00090 -0.00939 0.04646 35 2PZ -0.00021 -0.00146 -0.04151 -0.00023 0.00101 36 3S -0.00073 -0.02600 -0.01980 0.00000 -0.00001 37 3PX 0.00000 0.00000 0.00000 -0.00177 -0.00036 38 3PY -0.00001 -0.00003 -0.00020 0.00036 -0.00177 39 3PZ 0.00024 0.00134 0.00934 0.00001 -0.00004 40 4XX 0.00000 -0.00921 -0.00343 0.00018 -0.00077 41 4YY 0.00000 -0.00921 -0.00342 -0.00024 0.00103 42 4ZZ 0.00046 -0.00924 0.01343 0.00006 -0.00027 43 4XY 0.00000 0.00000 0.00000 -0.00073 -0.00018 44 4XZ 0.00000 0.00000 0.00001 -0.00717 -0.00145 45 4YZ -0.00001 0.00000 -0.00042 0.00144 -0.00713 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 -0.00003 0.48503 0.09799 49 2PY 0.00002 0.00001 0.00139 -0.09796 0.48492 50 2PZ -0.00085 -0.00036 -0.06393 -0.00236 0.01050 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00001 0.24809 0.05012 53 3PY -0.00001 -0.00004 0.00046 -0.05011 0.24803 54 3PZ 0.00033 0.00170 -0.02085 -0.00121 0.00537 55 4XX -0.00828 -0.00020 -0.00880 -0.00288 0.01209 56 4YY -0.00828 -0.00020 -0.00880 0.00271 -0.01137 57 4ZZ -0.00847 -0.00058 -0.00782 0.00016 -0.00072 58 4XY 0.00000 0.00000 0.00000 0.01438 0.00338 59 4XZ 0.00000 0.00000 0.00000 -0.01876 -0.00379 60 4YZ 0.00000 0.00001 -0.00002 0.00391 -0.01935 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 0.26351 -0.06691 0.01760 2 2S 0.07595 -0.14668 0.30833 -0.07829 -0.10497 3 3PX 0.00008 -0.00007 0.00139 0.00524 0.00002 4 3PY -0.00725 0.00600 -0.00529 0.00141 -0.00177 5 3PZ -0.00311 -0.00052 -0.00492 0.00125 0.00456 6 2 H 1S 0.10019 -0.13724 -0.18970 -0.19475 0.01760 7 2S 0.07595 -0.14668 -0.22196 -0.22787 -0.10497 8 3PX 0.00629 -0.00515 -0.00533 -0.00151 0.00144 9 3PY 0.00379 -0.00304 0.00128 -0.00537 0.00075 10 3PZ -0.00288 -0.00072 0.00349 0.00343 0.00461 11 3 H 1S 0.10019 -0.13725 -0.07381 0.26166 0.01760 12 2S 0.07595 -0.14668 -0.08636 0.30616 -0.10497 13 3PX -0.00638 0.00522 0.00388 -0.00396 -0.00145 14 3PY 0.00365 -0.00292 0.00377 0.00402 0.00072 15 3PZ -0.00287 -0.00072 0.00142 -0.00468 0.00461 16 4 H 1S -0.06602 -0.04112 0.06421 -0.01631 -0.06482 17 2S -0.03296 -0.06123 0.06757 -0.01716 -0.84306 18 3PX 0.00007 0.00004 -0.00044 -0.00167 -0.00013 19 3PY -0.00630 -0.00315 0.00111 -0.00030 0.01185 20 3PZ 0.00806 0.00988 -0.00217 0.00055 0.00267 21 5 H 1S -0.06601 -0.04112 -0.01799 0.06376 -0.06482 22 2S -0.03295 -0.06123 -0.01893 0.06710 -0.84307 23 3PX -0.00533 -0.00255 -0.00107 0.00069 0.01038 24 3PY 0.00282 0.00122 -0.00131 -0.00088 -0.00589 25 3PZ 0.00826 0.00998 0.00059 -0.00219 0.00228 26 6 H 1S -0.06601 -0.04112 -0.04623 -0.04746 -0.06482 27 2S -0.03295 -0.06123 -0.04865 -0.04994 -0.84306 28 3PX 0.00527 0.00253 0.00129 0.00007 -0.01024 29 3PY 0.00294 0.00128 -0.00070 0.00140 -0.00612 30 3PZ 0.00826 0.00998 0.00156 0.00165 0.00229 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 -0.00011 0.08815 0.36383 0.00006 34 2PY 0.00161 0.00511 0.36374 -0.08813 -0.00257 35 2PZ -0.07406 -0.23488 0.00788 -0.00209 0.11808 36 3S 0.15364 -0.13998 0.00000 0.00000 0.21156 37 3PX -0.00001 -0.00002 0.03704 0.15285 0.00010 38 3PY 0.00027 0.00109 0.15282 -0.03702 -0.00487 39 3PZ -0.01271 -0.04995 0.00331 -0.00088 0.22362 40 4XX -0.00312 -0.01772 -0.02023 0.00562 -0.00123 41 4YY -0.00311 -0.01769 0.02000 -0.00556 -0.00123 42 4ZZ 0.01027 0.03161 0.00023 -0.00006 -0.00569 43 4XY 0.00000 0.00000 -0.00651 -0.02348 0.00000 44 4XZ 0.00001 0.00003 0.00127 0.00528 0.00000 45 4YZ -0.00034 -0.00124 0.00630 -0.00153 0.00011 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 0.00018 0.00018 -0.01693 -0.06986 -0.00008 49 2PY -0.00850 -0.00827 -0.06984 0.01692 0.00349 50 2PZ 0.39106 0.37997 -0.00151 0.00040 -0.16048 51 3S 0.05279 0.22895 0.00000 0.00000 1.77328 52 3PX 0.00012 0.00012 -0.00549 -0.02267 -0.00014 53 3PY -0.00535 -0.00557 -0.02266 0.00549 0.00655 54 3PZ 0.24645 0.25597 -0.00049 0.00013 -0.30126 55 4XX -0.00144 0.00033 -0.00534 0.00149 -0.04114 56 4YY -0.00143 0.00033 0.00476 -0.00134 -0.04113 57 4ZZ 0.00291 -0.01054 0.00058 -0.00015 -0.02854 58 4XY 0.00000 0.00000 -0.00178 -0.00650 0.00000 59 4XZ 0.00000 -0.00001 0.00370 0.01528 0.00001 60 4YZ -0.00011 0.00027 0.01554 -0.00377 -0.00032 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 -0.00715 0.00146 -0.04528 -0.10210 0.02073 2 2S 0.02671 -0.00545 -0.31447 -1.85648 0.37687 3 3PX 0.00043 0.00211 0.00005 0.00343 0.01690 4 3PY -0.00032 0.00009 -0.00419 0.00000 0.00019 5 3PZ -0.00352 0.00072 0.01313 -0.00017 0.00003 6 2 H 1S 0.00231 -0.00692 -0.04528 0.06900 0.07806 7 2S -0.00864 0.02584 -0.31445 1.25478 1.41936 8 3PX 0.00093 0.00068 0.00337 -0.00661 0.00579 9 3PY -0.00185 -0.00031 0.00170 0.01110 -0.00984 10 3PZ 0.00109 -0.00340 0.01325 0.00036 -0.00009 11 3 H 1S 0.00484 0.00546 -0.04528 0.03310 -0.09879 12 2S -0.01806 -0.02039 -0.31442 0.60198 -1.79630 13 3PX -0.00055 0.00097 -0.00340 0.00803 0.00265 14 3PY -0.00159 0.00103 0.00163 0.01424 0.00480 15 3PZ 0.00234 0.00270 0.01326 0.00036 -0.00006 16 4 H 1S 0.13597 -0.02773 0.04232 0.05332 -0.01082 17 2S 1.54011 -0.31414 0.43320 0.10124 -0.02055 18 3PX -0.00158 -0.00801 0.00002 -0.00028 -0.00140 19 3PY -0.00443 0.00081 -0.00214 -0.00058 0.00010 20 3PZ -0.00570 0.00116 0.00394 -0.01812 0.00368 21 5 H 1S -0.09200 -0.10388 0.04232 -0.01729 0.05159 22 2S -1.04212 -1.17672 0.43321 -0.03282 0.09794 23 3PX 0.00567 0.00037 -0.00179 -0.00039 -0.00105 24 3PY 0.00374 -0.00651 0.00092 -0.00146 0.00045 25 3PZ 0.00387 0.00414 0.00401 0.00584 -0.01751 26 6 H 1S -0.04396 0.13161 0.04232 -0.03603 -0.04076 27 2S -0.49801 1.49086 0.43322 -0.06842 -0.07739 28 3PX -0.00521 0.00246 0.00177 -0.00002 -0.00111 29 3PY 0.00588 0.00458 0.00096 -0.00152 0.00013 30 3PZ 0.00194 -0.00532 0.00401 0.01221 0.01385 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 -0.00683 -0.03172 0.00017 0.05699 0.29742 34 2PY 0.03171 -0.00683 -0.00784 0.29735 -0.05697 35 2PZ 0.00070 -0.00014 0.36086 0.00645 -0.00138 36 3S -0.00001 0.00000 -0.16972 -0.00021 0.00005 37 3PX 0.02958 0.13730 0.00063 0.35632 1.85960 38 3PY -0.13728 0.02957 -0.02964 1.85917 -0.35621 39 3PZ -0.00299 0.00057 1.36245 0.04029 -0.00862 40 4XX -0.00407 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0.00010 -0.00027 -0.00009 -0.00006 47 2S 0.02709 -0.00263 0.00335 0.00110 0.00080 48 2PX 0.06448 0.02253 0.00085 0.00188 0.00077 49 2PY 0.02108 0.00740 0.00190 0.00022 0.00025 50 2PZ 0.01100 0.00489 0.00120 0.00038 0.00111 51 3S 0.03829 -0.01480 0.00213 0.00071 0.00073 52 3PX 0.05564 0.03109 -0.00007 0.00057 0.00024 53 3PY 0.01824 0.01027 0.00058 0.00060 0.00007 54 3PZ 0.01114 0.00884 0.00040 0.00013 0.00182 55 4XX 0.00064 0.00096 0.00000 -0.00009 -0.00001 56 4YY -0.00133 -0.00094 -0.00012 0.00000 -0.00002 57 4ZZ -0.00036 0.00029 -0.00005 -0.00001 0.00001 58 4XY 0.00186 0.00023 0.00002 -0.00002 0.00002 59 4XZ 0.00198 0.00026 0.00003 0.00006 -0.00002 60 4YZ 0.00066 0.00009 0.00006 0.00001 -0.00001 26 27 28 29 30 26 6 H 1S 0.20931 27 2S 0.07022 0.06748 28 3PX 0.00000 0.00000 0.00078 29 3PY 0.00000 0.00000 0.00000 0.00047 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 31 7 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00000 0.00000 0.00002 33 2PX -0.00023 -0.00182 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0.01116 0.00886 0.00040 0.00014 0.00182 55 4XX 0.00051 0.00088 0.00000 -0.00010 -0.00001 56 4YY -0.00130 -0.00087 -0.00012 0.00000 -0.00002 57 4ZZ -0.00036 0.00030 -0.00004 -0.00001 0.00001 58 4XY 0.00195 0.00025 0.00003 -0.00002 0.00002 59 4XZ 0.00193 0.00026 0.00002 0.00007 -0.00002 60 4YZ 0.00071 0.00009 0.00007 0.00001 -0.00001 31 32 33 34 35 31 7 B 1S 2.04321 32 2S 0.00018 0.18005 33 2PX 0.00000 0.00000 0.28477 34 2PY 0.00000 0.00000 0.00000 0.28470 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12489 36 3S -0.02516 0.09821 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07330 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01536 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00393 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 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00094 47 2S -0.00001 0.00050 0.00000 0.00001 0.01635 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00003 50 2PZ -0.00022 0.00729 0.00000 0.00003 0.04446 51 3S 0.00025 -0.00444 0.00000 0.00002 0.04500 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY 0.00000 0.00001 0.00000 0.00132 0.00004 54 3PZ -0.00273 0.01607 0.00000 0.00004 0.05576 55 4XX 0.00000 -0.00010 0.00000 -0.00001 -0.00009 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00010 57 4ZZ -0.00005 0.00089 0.00000 0.00000 -0.00162 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00099 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00100 0.00000 36 37 38 39 40 36 3S 0.08854 37 3PX 0.00000 0.04948 38 3PY 0.00000 0.00000 0.04946 39 3PZ 0.00000 0.00000 0.00000 0.00551 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 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 N 1S 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00895 0.00000 0.00000 0.00188 -0.00015 48 2PX 0.00000 -0.00275 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00274 0.00000 0.00000 50 2PZ 0.00206 0.00000 0.00000 0.00656 -0.00049 51 3S -0.02821 0.00000 0.00000 0.00978 -0.00170 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00001 -0.00001 54 3PZ 0.00226 0.00000 0.00001 0.00777 -0.00333 55 4XX -0.00003 0.00000 -0.00001 0.00008 0.00001 56 4YY -0.00003 0.00000 0.00001 0.00005 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00051 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00170 42 4ZZ -0.00037 0.00274 43 4XY 0.00000 0.00000 0.00119 44 4XZ 0.00000 0.00000 0.00000 0.00017 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 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 0.00743 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 0.00914 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 0.60302 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 0.13185 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20256 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 0.12927 54 3PZ 0.00000 0.00000 0.00000 0.25346 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 0.00062 57 4ZZ 0.00010 0.00051 58 4XY 0.00000 0.00000 0.00053 59 4XZ 0.00000 0.00000 0.00000 0.00123 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 0.00095 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00297 9 3PY 0.00176 10 3PZ 0.00088 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00302 14 3PY 0.00172 15 3PZ 0.00087 16 4 H 1S 0.50803 17 2S 0.16573 18 3PX 0.00416 19 3PY 0.01312 20 3PZ 0.00669 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01106 24 3PY 0.00640 25 3PZ 0.00651 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01088 29 3PY 0.00658 30 3PZ 0.00652 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60219 35 2PZ 0.31543 36 3S 0.33513 37 3PX 0.25532 38 3PY 0.25522 39 3PZ 0.04282 40 4XX 0.01262 41 4YY 0.01244 42 4ZZ 0.00902 43 4XY 0.00974 44 4XZ 0.00265 45 4YZ 0.00300 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80883 50 2PZ 0.92298 51 3S 0.84750 52 3PX 0.43256 53 3PY 0.43263 54 3PZ 0.57281 55 4XX -0.01099 56 4YY -0.01124 57 4ZZ -0.01308 58 4XY 0.00484 59 4XZ 0.00787 60 4YZ 0.00836 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 0.418971 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 3.582071 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 0.302274 6 H 0.302274 7 B 0.035661 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 -0.235371 2 H -0.235398 3 H -0.235402 4 H 0.180584 5 H 0.180585 6 H 0.180585 7 B 0.527739 8 N -0.363322 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178431 8 N 0.178431 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0026 Y= 0.1211 Z= -5.5638 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5753 ZZ= -16.1080 XY= 0.0000 XZ= -0.0003 YZ= 0.0116 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1775 ZZ= -0.3552 XY= 0.0000 XZ= -0.0003 YZ= 0.0116 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0639 YYY= -1.0607 ZZZ= -18.3921 XYY= 0.0486 XXY= 1.7670 XXZ= -8.0722 XZZ= -0.0010 YZZ= 0.0466 YYZ= -8.1387 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.3988 ZZZZ= -106.6886 XXXY= -0.0013 XXXZ= 0.0086 YYYX= 0.0024 YYYZ= 1.5710 ZZZX= -0.0171 ZZZY= 0.7874 XXYY= -11.4037 XXZZ= -23.5517 YYZZ= -23.4893 XXYZ= -0.5201 YYXZ= -0.0315 ZZXY= -0.0003 N-N= 4.043498708661D+01 E-N=-2.729565462092D+02 KE= 8.236638907540D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956809 2 O -6.674653 10.799454 3 O -0.947390 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 1.056159 13 V 0.185678 1.078830 14 V 0.220634 0.666553 15 V 0.220635 0.666551 16 V 0.249557 1.207401 17 V 0.455003 1.389707 18 V 0.455004 1.389706 19 V 0.478555 1.641503 20 V 0.652939 1.724201 21 V 0.652939 1.724201 22 V 0.668622 2.060982 23 V 0.788716 2.228198 24 V 0.801332 2.818008 25 V 0.801333 2.818013 26 V 0.887373 2.302781 27 V 0.956545 2.076314 28 V 0.956545 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 2.906545 39 V 2.086578 2.772312 40 V 2.180918 3.442020 41 V 2.180921 3.442025 42 V 2.270284 3.109385 43 V 2.270285 3.109379 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 3.721899 51 V 2.906413 3.974052 52 V 2.906418 3.974058 53 V 3.040190 4.391615 54 V 3.163383 5.630170 55 V 3.218765 4.592791 56 V 3.218766 4.592794 57 V 3.401670 5.212708 58 V 3.401673 5.212728 59 V 3.637072 7.738855 60 V 4.113347 9.217331 Total kinetic energy from orbitals= 8.236638907540D+01 Exact polarizability: 24.110 0.000 24.109 -0.001 0.026 22.954 Approx polarizability: 31.244 0.000 31.242 -0.002 0.107 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 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 2.33167 4 H 1 py Ryd( 2p) 0.00028 2.89629 5 H 1 pz Ryd( 2p) 0.00009 2.34359 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 2.75511 9 H 2 py Ryd( 2p) 0.00009 2.48368 10 H 2 pz Ryd( 2p) 0.00008 2.33277 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 2.76625 14 H 3 py Ryd( 2p) 0.00008 2.47267 15 H 3 pz Ryd( 2p) 0.00008 2.33264 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 2.29799 19 H 4 py Ryd( 2p) 0.00056 2.90423 20 H 4 pz Ryd( 2p) 0.00031 2.38532 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 2.76647 24 H 5 py Ryd( 2p) 0.00031 2.45118 25 H 5 pz Ryd( 2p) 0.00030 2.36990 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 2.75438 29 H 6 py Ryd( 2p) 0.00031 2.46310 30 H 6 pz Ryd( 2p) 0.00030 2.37008 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) 0.95366 0.11549 38 B 7 py Ryd( 3p) 0.00097 0.44954 39 B 7 pz Val( 2p) 0.40552 0.09576 40 B 7 pz Ryd( 3p) 0.00133 0.48328 41 B 7 dxy Ryd( 3d) 0.00093 1.99123 42 B 7 dxz Ryd( 3d) 0.00007 1.69649 43 B 7 dyz Ryd( 3d) 0.00009 1.71090 44 B 7 dx2y2 Ryd( 3d) 0.00092 1.97717 45 B 7 dz2 Ryd( 3d) 0.00143 1.93845 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 1.39021 49 N 8 S Ryd( 4S) 0.00000 3.83675 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) 1.44438 -0.27997 53 N 8 py Ryd( 3p) 0.00047 0.76249 54 N 8 pz Val( 2p) 1.62702 -0.30117 55 N 8 pz Ryd( 3p) 0.00337 0.79994 56 N 8 dxy Ryd( 3d) 0.00031 2.39952 57 N 8 dxz Ryd( 3d) 0.00109 2.15029 58 N 8 dyz Ryd( 3d) 0.00114 2.17512 59 N 8 dx2y2 Ryd( 3d) 0.00027 2.37492 60 N 8 dz2 Ryd( 3d) 0.00004 2.30053 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 -0.0083 ( 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 -0.0088 0.0001 0.8109 -0.0073 0.2437 0.0153 -0.0006 -0.0001 0.0051 -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 0.0084 -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 -0.7021 0.0060 -0.4206 0.0032 0.2172 0.0155 0.0223 -0.0030 -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 0.7113 -0.0061 -0.4051 0.0031 0.2169 0.0155 -0.0217 0.0030 -0.0016 0.0131 -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 0.0003 -0.0311 -0.0055 ( 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 -0.0088 -0.0002 0.8083 0.0145 0.3612 0.0049 0.0002 0.0002 -0.0202 0.0109 0.0013 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 0.7113 0.0127 -0.4076 -0.0073 0.3344 0.0044 0.0101 -0.0171 0.0098 -0.0057 0.0024 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 0.7020 0.0126 0.4231 0.0075 -0.3347 -0.0044 0.0103 -0.0169 -0.0102 0.0052 -0.0024 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 -0.0004 0.0000 0.0200 0.0006 -0.9173 -0.0261 0.0000 0.0000 -0.0019 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 -0.0175 0.0009 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 -0.0004 0.0373 -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%)p51.53( 98.10%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0296 -0.0145 -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%)p50.71( 98.07%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0299 -0.0138 -0.1388 19. (0.00001) RY*( 2) H 3 s( 0.11%)p99.99( 99.89%) 20. (0.00001) RY*( 3) H 3 s( 0.03%)p99.99( 99.97%) 21. (0.00001) RY*( 4) H 3 s( 1.93%)p50.71( 98.07%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0006 0.0479 -0.2932 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 0.0110 -0.0003 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.0020 -0.1590 0.9415 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 -0.0140 -0.2945 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.4905 0.8712 0.0185 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.1201 0.0476 0.9461 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 -0.0147 -0.2945 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.5095 0.8603 0.0187 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1195 0.0502 0.9460 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 0.0005 0.0000 -0.0004 0.1321 -0.2408 -0.0001 -0.0042 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 -0.0005 0.0133 0.9612 0.0003 0.0209 0.0040 0.0002 -0.2462 0.1215 -0.0092 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 0.0000 -0.0005 -0.0010 0.0210 0.0470 -0.9658 0.0000 0.0002 -0.0081 -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( 1.95%)d50.26( 98.05%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 5.69%)d16.57( 94.31%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 6.16%)d15.23( 93.84%) 42. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 1.48%)d66.47( 98.52%) 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 0.0133 -0.0350 -0.6131 0.0000 -0.0001 0.0058 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 -0.2415 0.9684 0.0015 0.0074 -0.0007 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 0.0012 -0.0064 -0.0016 0.9773 -0.1992 0.0368 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( 0.57%)d52.74( 97.58%) 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 0.0083 ( 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 0.0088 -0.0001 -0.8109 0.0073 -0.2437 -0.0153 0.0006 0.0001 -0.0051 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 -0.0084 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 0.7021 -0.0060 0.4206 -0.0032 -0.2172 -0.0155 -0.0223 0.0030 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 -0.7113 0.0061 0.4051 -0.0031 -0.2169 -0.0155 0.0217 -0.0030 0.0016 -0.0131 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 0.0003 -0.0311 -0.0055 ( 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 -0.0088 -0.0002 0.8083 0.0145 0.3612 0.0049 0.0002 0.0002 -0.0202 0.0109 0.0013 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 0.7113 0.0127 -0.4076 -0.0073 0.3344 0.0044 0.0101 -0.0171 0.0098 -0.0057 0.0024 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 0.7020 0.0126 0.4231 0.0075 -0.3347 -0.0044 0.0103 -0.0169 -0.0102 0.0052 -0.0024 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 -0.0004 0.0000 0.0200 0.0006 -0.9173 -0.0261 0.0000 0.0000 -0.0019 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 -0.0175 0.0009 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 7 105.8 270.6 -- -- -- 72.1 90.6 2.0 2. BD ( 1) H 2 - B 7 104.0 30.9 -- -- -- 74.0 210.9 2.0 3. BD ( 1) H 3 - B 7 104.0 150.4 -- -- -- 74.0 330.3 2.0 4. BD ( 1) H 4 - N 8 67.7 90.6 -- -- -- 114.0 270.6 1.7 5. BD ( 1) H 5 - N 8 69.6 330.2 -- -- -- 112.1 150.2 1.7 6. BD ( 1) H 6 - N 8 69.6 211.0 -- -- -- 112.1 31.1 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 2.33167 12. RY*( 3) H 1 0.00001 2.89892 13. RY*( 4) H 1 0.00001 2.30851 14. RY*( 1) H 2 0.00014 0.83238 15. RY*( 2) H 2 0.00001 2.75693 16. RY*( 3) H 2 0.00001 2.48407 17. RY*( 4) H 2 0.00001 2.29809 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.76810 20. RY*( 3) H 3 0.00001 2.47303 21. RY*( 4) H 3 0.00001 2.29797 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 0.71998 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 1.95667 40. RY*( 7) B 7 0.00000 1.62612 41. RY*( 8) B 7 0.00000 1.64356 42. RY*( 9) B 7 0.00000 1.93950 43. RY*( 10) B 7 0.00000 1.83553 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 0.76583 52. RY*( 9) N 8 0.00000 2.25144 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 --- -0.0007 0.0009 0.0015 13.6144 18.8476 42.5238 Low frequencies --- 266.2562 632.2749 639.0335 Diagonal vibrational polarizability: 2.5465413 2.5477375 5.0227854 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 -- 266.2487 632.2749 639.0334 Red. masses -- 1.0078 4.9912 1.0455 Frc consts -- 0.0421 1.1756 0.2515 IR Inten -- 0.0000 14.0137 3.5645 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 -0.14 -0.26 4 1 -0.45 0.00 0.00 0.00 0.02 -0.38 0.02 -0.19 0.58 5 1 0.22 0.39 0.01 0.00 0.01 -0.35 0.00 -0.19 -0.34 6 1 0.23 -0.39 -0.01 0.00 0.01 -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 -- 640.0229 1069.2806 1069.3922 Red. masses -- 1.0452 1.3349 1.3341 Frc consts -- 0.2523 0.8992 0.8989 IR Inten -- 3.5409 40.5587 40.4442 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.01 -0.04 -0.15 0.02 -0.27 -0.07 -0.05 0.57 2 1 0.12 -0.02 0.41 -0.09 0.12 -0.36 0.02 -0.09 -0.52 3 1 0.12 0.04 -0.38 -0.04 -0.01 0.63 -0.08 -0.15 -0.06 4 1 0.21 0.02 -0.04 0.12 -0.03 0.19 0.05 0.07 -0.40 5 1 0.18 0.04 -0.48 0.07 -0.01 -0.45 0.06 0.11 0.04 6 1 0.18 -0.01 0.53 0.09 -0.08 0.26 0.01 0.08 0.37 7 5 -0.03 0.00 0.00 0.12 -0.06 0.00 0.06 0.12 0.00 8 7 -0.05 0.00 0.00 -0.10 0.04 0.00 -0.04 -0.10 0.00 7 8 9 A A A Frequencies -- 1196.4754 1203.7052 1203.7657 Red. masses -- 1.1450 1.0612 1.0608 Frc consts -- 0.9657 0.9059 0.9056 IR Inten -- 108.7525 3.7077 3.5174 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.18 0.53 0.32 -0.13 0.27 0.68 0.07 -0.13 2 1 0.17 0.05 0.55 -0.31 0.32 -0.20 0.25 -0.57 -0.19 3 1 -0.17 0.05 0.56 0.37 0.65 0.01 -0.08 0.11 0.27 4 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.02 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 0.01 -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 -- 1329.5133 1676.3705 1676.5772 Red. masses -- 1.1792 1.0557 1.0554 Frc consts -- 1.2281 1.7479 1.7480 IR Inten -- 113.6042 27.5938 27.5186 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 -0.13 0.07 -0.37 -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 -- 2470.3542 2530.2722 2530.4662 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2165 IR Inten -- 67.2223 231.2950 231.3606 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 -0.03 -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 -0.10 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 -- 3462.4808 3579.3432 3579.4057 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2543 8.2435 8.2439 IR Inten -- 2.5090 27.9211 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 -0.35 0.18 -0.14 0.57 -0.33 0.24 6 1 -0.47 -0.28 0.17 0.33 0.18 -0.13 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 -- 24.56479 103.13218 103.13225 X 0.00047 0.00000 1.00000 Y -0.02176 0.99976 0.00001 Z 0.99976 0.02176 -0.00047 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46862 17.49930 17.49929 Zero-point vibrational energy 183955.6 (Joules/Mol) 43.96645 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.07 909.70 919.43 920.85 1538.45 (Kelvin) 1538.61 1721.46 1731.86 1731.95 1912.87 2411.92 2412.22 3554.28 3640.49 3640.77 4981.73 5149.87 5149.96 Zero-point correction= 0.070065 (Hartree/Particle) Thermal correction to Energy= 0.073905 Thermal correction to Enthalpy= 0.074849 Thermal correction to Gibbs Free Energy= 0.046569 Sum of electronic and zero-point Energies= -83.154624 Sum of electronic and thermal Energies= -83.150785 Sum of electronic and thermal Enthalpies= -83.149840 Sum of electronic and thermal Free Energies= -83.178120 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 0.380038D-21 -21.420173 -49.321772 Total V=0 0.641834D+11 10.807423 24.885011 Vib (Bot) 0.965353D-32 -32.015314 -73.717984 Vib (Bot) 1 0.727248D+00 -0.138317 -0.318487 Vib (V=0) 0.163036D+01 0.212282 0.488798 Vib (V=0) 1 0.138255D+01 0.140680 0.323928 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 0.000046406 0.000115939 0.000002523 2 1 0.000041918 -0.000054170 -0.000097647 3 1 0.000044058 -0.000055567 0.000097610 4 1 -0.000065875 -0.000106827 -0.000001224 5 1 -0.000054101 0.000048929 -0.000087094 6 1 -0.000051966 0.000048526 0.000086935 7 5 -0.000040374 -0.000013890 -0.000002699 8 7 0.000079935 0.000017060 0.000001596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115939 RMS 0.000062640 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 0.19811 0.30425 0.50805 0.50815 Eigenvalues --- 0.61171 0.94696 0.94699 Angle between quadratic step and forces= 49.26 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 0.00046 0.00047 -2.34611 Y1 -2.21271 0.00012 0.00000 0.00048 0.00047 -2.21224 Z1 -0.02389 0.00000 0.00000 0.00014 0.00014 -0.02374 X2 -2.34656 0.00004 0.00000 0.00060 0.00060 -2.34596 Y2 1.08567 -0.00005 0.00000 -0.00009 -0.00010 1.08557 Z2 1.92820 -0.00010 0.00000 -0.00048 -0.00048 1.92772 X3 -2.34657 0.00004 0.00000 0.00062 0.00062 -2.34595 Y3 1.12704 -0.00006 0.00000 -0.00027 -0.00028 1.12676 Z3 -1.90432 0.00010 0.00000 0.00037 0.00037 -1.90395 X4 2.07263 -0.00007 0.00000 -0.00079 -0.00079 2.07184 Y4 1.79658 -0.00011 0.00000 -0.00012 -0.00013 1.79644 Z4 0.01939 0.00000 0.00000 0.00013 0.00013 0.01952 X5 2.07266 -0.00005 0.00000 -0.00054 -0.00053 2.07213 Y5 -0.91507 0.00005 0.00000 -0.00005 -0.00006 -0.91513 Z5 1.54618 -0.00009 0.00000 -0.00020 -0.00021 1.54597 X6 2.07265 -0.00005 0.00000 -0.00050 -0.00050 2.07216 Y6 -0.88149 0.00005 0.00000 0.00020 0.00019 -0.88130 Z6 -1.56557 0.00009 0.00000 0.00007 0.00006 -1.56550 X7 -1.77029 -0.00004 0.00000 0.00033 0.00034 -1.76996 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 -0.00003 -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 0.000787 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-1.765241D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RB3LYP|6-31G(d,p)|B1H6N1|DB2716|08 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |NH3BH3 frequency||0,1|H,-1.241757,-1.170915,-0.01264|H,-1.241748,0.57 4514,1.020362|H,-1.24175,0.596406,-1.007721|H,1.096789,0.950708,0.0102 59|H,1.096802,-0.484235,0.818201|H,1.0968,-0.466463,-0.828462|B,-0.936 799,-0.000001,0.|N,0.731265,-0.000001,0.||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-83.2246893|RMSD=6.235e-009|RMSF=6.264e-005|ZeroPoint=0.0700 65|Thermal=0.0739047|Dipole=2.1895054,0.0000086,0.0000006|DipoleDeriv= -0.1964667,0.0138066,0.0001459,-0.0880492,-0.4050872,-0.0032488,-0.000 9548,-0.0032389,-0.1045599,-0.1964527,-0.0068042,-0.0120673,0.0431751, -0.1769152,-0.1284824,0.0766955,-0.1284791,-0.3328252,-0.1964537,-0.00 70666,0.0119221,0.0448213,-0.1825422,0.1317231,-0.0757457,0.1317123,-0 .3272088,0.166028,-0.0605647,-0.0006588,-0.0372142,0.1719084,-0.000343 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Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 08 15:48:14 2018.