Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11084. 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 01-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bd817\Desktop\2nd Year Lab\BD_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 MOs and Freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -4.1406 1.41141 0.04809 H -3.74727 0.84791 1.00734 H -3.74727 0.86243 -0.91954 N -5.7206 1.41141 0.04809 H -6.05393 2.23144 -0.41715 H -6.05393 0.59849 -0.42945 H -6.05393 1.40431 0.99087 H -3.74727 2.52389 0.05648 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 5 0 -4.140601 1.411411 0.048092 2 1 0 -3.747267 0.847908 1.007338 3 1 0 -3.747267 0.862430 -0.919539 4 7 0 -5.720601 1.411411 0.048092 5 1 0 -6.053934 2.231437 -0.417146 6 1 0 -6.053934 0.598490 -0.429453 7 1 0 -6.053934 1.404306 0.990874 8 1 0 -3.747267 2.523894 0.056476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 1.926932 0.000000 4 N 1.580000 2.265333 2.265333 0.000000 5 H 2.133010 3.043685 2.728972 1.000000 0.000000 6 H 2.133010 2.728972 2.372880 1.000000 1.632993 7 H 2.133010 2.372880 3.043685 1.000000 1.632993 8 H 1.180000 1.926932 1.926932 2.265333 2.372880 6 7 8 6 H 0.000000 7 H 1.632993 0.000000 8 H 3.043685 2.728972 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 5 0 0.000000 0.000000 -0.867778 2 1 0 0.563502 0.959247 -1.261111 3 1 0 0.548981 -0.967631 -1.261111 4 7 0 0.000000 0.000000 0.712222 5 1 0 -0.820026 -0.465238 1.045556 6 1 0 0.812921 -0.477544 1.045556 7 1 0 0.007105 0.942782 1.045556 8 1 0 -1.112483 0.008384 -1.261111 --------------------------------------------------------------------- Rotational constants (GHZ): 78.6012635 18.9135391 18.9135391 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 41.7571001869 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587207. 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) = -83.2169932503 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0073 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=2557799. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.26D+01 1.66D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.28D-01 1.41D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.50D-03 1.33D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 5.17D-06 6.17D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 7.24D-09 1.90D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.59D-12 4.41D-07. 2 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.97D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 85 with 15 vectors. Isotropic polarizability for W= 0.000000 22.32 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) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41479 -6.65391 -0.96507 -0.56524 -0.56524 Alpha occ. eigenvalues -- -0.51438 -0.35851 -0.25753 -0.25753 Alpha virt. eigenvalues -- 0.03148 0.10421 0.10421 0.21536 0.23227 Alpha virt. eigenvalues -- 0.23227 0.26895 0.45769 0.45770 0.47918 Alpha virt. eigenvalues -- 0.66551 0.67487 0.67488 0.80612 0.80807 Alpha virt. eigenvalues -- 0.80807 0.88573 0.94504 0.94504 1.05443 Alpha virt. eigenvalues -- 1.16923 1.16923 1.46972 1.57071 1.57071 Alpha virt. eigenvalues -- 1.70504 1.84001 1.84001 2.00220 2.10557 Alpha virt. eigenvalues -- 2.20190 2.20190 2.26470 2.26470 2.32678 Alpha virt. eigenvalues -- 2.50397 2.50397 2.58023 2.70261 2.74109 Alpha virt. eigenvalues -- 2.74109 2.96965 2.96965 3.11150 3.22135 Alpha virt. eigenvalues -- 3.27896 3.27897 3.41845 3.41845 3.63755 Alpha virt. eigenvalues -- 4.15333 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41479 -6.65391 -0.96507 -0.56524 -0.56524 1 1 B 1S -0.00001 0.99278 -0.03320 0.00000 0.00000 2 2S -0.00011 0.05741 0.04346 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00731 0.05295 4 2PY 0.00000 0.00000 0.00000 0.05295 -0.00731 5 2PZ 0.00033 0.00192 0.05247 0.00000 0.00000 6 3S -0.00068 -0.02626 -0.02074 -0.00001 0.00001 7 3PX 0.00000 0.00000 0.00000 -0.00053 -0.00345 8 3PY 0.00000 0.00000 0.00000 -0.00345 0.00053 9 3PZ -0.00018 -0.00007 -0.00860 0.00000 0.00000 10 4XX -0.00003 -0.00978 -0.00480 -0.00126 -0.00138 11 4YY -0.00003 -0.00978 -0.00480 0.00126 0.00138 12 4ZZ 0.00050 -0.00930 0.01731 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00159 -0.00146 14 4XZ 0.00000 0.00000 0.00000 0.00107 0.00929 15 4YZ 0.00000 0.00000 0.00000 0.00929 -0.00107 16 2 H 1S 0.00003 -0.00051 0.00838 0.01881 0.00767 17 2S 0.00009 0.00535 0.00837 0.01814 0.00711 18 3PX -0.00001 -0.00024 -0.00077 -0.00051 0.00058 19 3PY -0.00001 -0.00042 -0.00127 -0.00022 -0.00086 20 3PZ -0.00002 0.00014 0.00109 0.00041 0.00022 21 3 H 1S 0.00003 -0.00051 0.00838 -0.01604 0.01246 22 2S 0.00009 0.00535 0.00837 -0.01523 0.01215 23 3PX 0.00000 -0.00024 -0.00072 0.00086 0.00058 24 3PY 0.00001 0.00042 0.00130 -0.00022 0.00051 25 3PZ -0.00002 0.00014 0.00109 -0.00039 0.00025 26 4 N 1S 0.99259 -0.00011 -0.20588 0.00000 0.00000 27 2S 0.03495 0.00013 0.42871 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 0.06289 0.49388 29 2PY 0.00000 0.00000 0.00000 0.49388 -0.06289 30 2PZ 0.00077 0.00036 0.05142 0.00000 0.00000 31 3S 0.00457 0.00010 0.42555 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00000 0.03137 0.24852 33 3PY 0.00000 0.00000 0.00000 0.24853 -0.03137 34 3PZ -0.00017 -0.00102 0.01807 0.00000 0.00000 35 4XX -0.00834 -0.00015 -0.00884 -0.01274 0.00135 36 4YY -0.00834 -0.00015 -0.00884 0.01274 -0.00135 37 4ZZ -0.00861 -0.00039 -0.00891 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 -0.00156 -0.01471 39 4XZ 0.00000 0.00000 0.00000 0.00212 0.01664 40 4YZ 0.00000 0.00000 0.00000 0.01664 -0.00212 41 5 H 1S 0.00023 0.00024 0.14002 -0.16485 -0.22013 42 2S -0.00045 0.00143 0.01048 -0.08670 -0.11525 43 3PX -0.00008 0.00012 0.01645 -0.00992 -0.00311 44 3PY -0.00004 0.00005 0.00928 0.00573 -0.01020 45 3PZ 0.00002 -0.00026 -0.00529 0.00380 0.00508 46 6 H 1S 0.00023 0.00024 0.14002 -0.10821 0.25283 47 2S -0.00045 0.00143 0.01048 -0.05646 0.13271 48 3PX 0.00008 -0.00011 -0.01626 0.00900 -0.00520 49 3PY -0.00005 0.00008 0.00960 0.00782 0.00872 50 3PZ 0.00002 -0.00026 -0.00529 0.00249 -0.00583 51 7 H 1S 0.00023 0.00024 0.14002 0.27306 -0.03270 52 2S -0.00045 0.00143 0.01048 0.14316 -0.01746 53 3PX 0.00000 -0.00001 -0.00018 0.00135 0.01223 54 3PY 0.00009 -0.00013 -0.01888 -0.00961 0.00107 55 3PZ 0.00002 -0.00026 -0.00529 -0.00630 0.00076 56 8 H 1S 0.00003 -0.00051 0.00838 -0.00277 -0.02012 57 2S 0.00009 0.00535 0.00837 -0.00291 -0.01927 58 3PX 0.00001 0.00048 0.00149 0.00017 -0.00062 59 3PY 0.00000 0.00000 -0.00003 0.00097 -0.00017 60 3PZ -0.00002 0.00014 0.00109 -0.00002 -0.00046 6 7 8 9 10 O O O O V Eigenvalues -- -0.51438 -0.35851 -0.25753 -0.25753 0.03148 1 1 B 1S 0.16119 -0.09555 0.00000 0.00000 -0.01447 2 2S -0.23544 0.16063 0.00000 0.00000 0.01913 3 2PX 0.00000 0.00000 0.15225 0.34594 0.00000 4 2PY 0.00000 0.00000 0.34594 -0.15225 0.00000 5 2PZ -0.08559 -0.26026 0.00000 0.00000 -0.10248 6 3S -0.13710 0.12178 -0.00001 0.00001 0.20988 7 3PX 0.00000 0.00000 0.07218 0.16199 -0.00002 8 3PY 0.00001 0.00000 0.16200 -0.07217 0.00002 9 3PZ -0.01543 -0.03772 -0.00001 0.00000 -0.22847 10 4XX 0.00622 0.01844 -0.00738 -0.01875 -0.00242 11 4YY 0.00622 0.01844 0.00738 0.01874 -0.00242 12 4ZZ -0.01288 -0.03120 0.00000 0.00000 -0.00351 13 4XY 0.00000 0.00000 0.02165 -0.00852 0.00000 14 4XZ 0.00000 0.00000 -0.00351 -0.00749 0.00000 15 4YZ 0.00000 0.00000 -0.00749 0.00351 0.00000 16 2 H 1S -0.09387 0.14558 0.26975 0.03192 0.02095 17 2S -0.06950 0.15159 0.30693 0.03729 -0.10609 18 3PX 0.00363 -0.00336 -0.00307 0.00468 -0.00093 19 3PY 0.00613 -0.00563 -0.00378 -0.00336 -0.00217 20 3PZ -0.00344 0.00018 0.00592 0.00070 -0.00387 21 3 H 1S -0.09387 0.14558 -0.16252 0.21765 0.02095 22 2S -0.06950 0.15159 -0.18576 0.24716 -0.10606 23 3PX 0.00349 -0.00319 0.00542 0.00112 -0.00141 24 3PY -0.00621 0.00572 -0.00022 0.00513 0.00189 25 3PZ -0.00344 0.00018 -0.00357 0.00478 -0.00387 26 4 N 1S 0.00964 0.04443 0.00000 0.00000 -0.13118 27 2S -0.02121 -0.10991 0.00000 0.00000 0.19692 28 2PX 0.00000 0.00000 -0.02833 -0.07537 0.00000 29 2PY 0.00000 0.00000 -0.07537 0.02833 0.00000 30 2PZ 0.41876 0.35693 0.00000 0.00000 0.15917 31 3S -0.03647 -0.19414 0.00001 0.00000 1.83713 32 3PX 0.00000 0.00000 -0.00582 -0.04373 -0.00001 33 3PY 0.00000 0.00000 -0.04372 0.00582 0.00001 34 3PZ 0.25425 0.22827 0.00000 0.00000 0.28636 35 4XX 0.00185 -0.00010 0.00411 -0.00312 -0.04239 36 4YY 0.00185 -0.00010 -0.00411 0.00312 -0.04239 37 4ZZ -0.00538 0.00821 0.00000 0.00000 -0.02723 38 4XY 0.00000 0.00000 0.00360 0.00475 0.00000 39 4XZ 0.00000 0.00000 -0.00692 -0.01628 0.00000 40 4YZ 0.00000 0.00000 -0.01628 0.00692 0.00000 41 5 H 1S 0.06874 0.03552 0.05585 0.03999 -0.06297 42 2S 0.03411 0.05514 0.05876 0.02750 -0.86356 43 3PX 0.00562 0.00212 0.00150 0.00018 0.01106 44 3PY 0.00316 0.00127 -0.00076 0.00159 0.00625 45 3PZ 0.00940 0.00968 0.00242 0.00243 -0.00174 46 6 H 1S 0.06875 0.03552 0.00671 -0.06836 -0.06296 47 2S 0.03411 0.05514 -0.00556 -0.06463 -0.86354 48 3PX -0.00555 -0.00216 -0.00123 0.00082 -0.01094 49 3PY 0.00329 0.00120 -0.00140 -0.00114 0.00646 50 3PZ 0.00940 0.00968 0.00090 -0.00331 -0.00174 51 7 H 1S 0.06875 0.03552 -0.06256 0.02837 -0.06297 52 2S 0.03411 0.05514 -0.05320 0.03713 -0.86357 53 3PX -0.00008 0.00004 -0.00041 -0.00187 -0.00012 54 3PY -0.00645 -0.00247 0.00129 -0.00032 -0.01270 55 3PZ 0.00940 0.00968 -0.00332 0.00088 -0.00174 56 8 H 1S -0.09387 0.14558 -0.10723 -0.24957 0.02095 57 2S -0.06950 0.15159 -0.12116 -0.28446 -0.10610 58 3PX -0.00713 0.00655 -0.00191 -0.00446 0.00234 59 3PY 0.00008 -0.00010 0.00535 -0.00220 0.00028 60 3PZ -0.00344 0.00018 -0.00235 -0.00548 -0.00387 11 12 13 14 15 V V V V V Eigenvalues -- 0.10421 0.10421 0.21536 0.23227 0.23227 1 1 B 1S 0.00000 0.00000 -0.04462 0.00000 0.00000 2 2S 0.00000 -0.00001 0.01696 -0.00001 0.00002 3 2PX -0.03166 0.07335 0.00001 -0.22514 -0.11673 4 2PY -0.07334 -0.03166 -0.00002 -0.11672 0.22515 5 2PZ 0.00000 0.00000 0.30447 -0.00001 0.00005 6 3S -0.00002 0.00003 0.35760 -0.00005 -0.00011 7 3PX -0.23328 0.11068 0.00007 -1.57043 -1.11653 8 3PY -0.11072 -0.23324 -0.00024 -1.11654 1.57042 9 3PZ -0.00001 0.00002 1.65092 -0.00005 0.00020 10 4XX -0.00567 0.00080 0.01542 -0.01384 -0.01067 11 4YY 0.00567 -0.00080 0.01542 0.01384 0.01068 12 4ZZ 0.00000 0.00000 -0.00660 0.00000 0.00000 13 4XY 0.00092 0.00654 0.00000 0.01233 -0.01598 14 4XZ 0.00071 0.00490 0.00000 -0.01466 -0.00477 15 4YZ -0.00490 0.00071 0.00000 -0.00477 0.01466 16 2 H 1S 0.01878 -0.00158 0.03002 0.10500 -0.04325 17 2S 0.27348 0.07433 0.36542 1.73482 -0.81115 18 3PX -0.00151 0.00212 0.00241 -0.00591 -0.01144 19 3PY 0.00159 -0.00090 0.00353 0.00164 0.00626 20 3PZ 0.00091 0.00245 0.01360 -0.00076 0.00034 21 3 H 1S 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0.00901 0.00007 51 7 H 1S 0.10037 -0.00087 0.14358 0.05623 -0.00997 52 2S -0.01498 -0.00232 0.07734 0.04290 -0.00443 53 3PX -0.00016 0.00633 -0.00008 -0.00003 0.00001 54 3PY -0.01464 -0.00006 -0.00496 -0.00509 0.00057 55 3PZ -0.00895 -0.00006 -0.00288 0.00901 0.00026 56 8 H 1S -0.04254 0.01290 0.00636 0.01904 0.00017 57 2S -0.04666 0.01653 0.00705 0.03416 0.00036 58 3PX -0.00076 0.00012 0.00024 -0.00058 -0.00005 59 3PY 0.00000 0.00011 0.00000 0.00000 0.00003 60 3PZ 0.00111 0.00027 0.00016 -0.00163 -0.00002 36 37 38 39 40 36 4YY 0.00068 37 4ZZ 0.00028 0.00050 38 4XY 0.00000 0.00000 0.00051 39 4XZ -0.00004 0.00000 -0.00070 0.00119 40 4YZ 0.00061 0.00000 -0.00004 0.00000 0.00119 41 5 H 1S -0.00605 -0.00266 0.00777 -0.01010 -0.00582 42 2S -0.00227 0.00036 0.00435 -0.00591 -0.00393 43 3PX -0.00052 -0.00032 0.00014 -0.00017 -0.00036 44 3PY 0.00004 -0.00018 0.00029 -0.00036 0.00028 45 3PZ 0.00020 0.00015 -0.00012 0.00007 0.00006 46 6 H 1S -0.00616 -0.00266 -0.00770 0.01009 -0.00584 47 2S 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0.00000 47 2S -0.00642 -0.00760 0.00014 0.00000 0.00000 48 3PX 0.00025 0.00017 0.00004 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S -0.00097 -0.00642 0.00000 0.00024 0.00000 52 2S -0.00584 -0.00760 -0.00011 0.00028 0.00000 53 3PX 0.00012 0.00019 0.00000 0.00001 0.00000 54 3PY 0.00012 -0.00005 0.00001 0.00002 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00002 -0.00054 0.00000 0.00000 0.00000 57 2S -0.00110 -0.00252 0.00000 0.00000 0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.21189 47 2S 0.06558 0.05865 48 3PX 0.00000 0.00000 0.00082 49 3PY 0.00000 0.00000 0.00000 0.00049 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00052 51 7 H 1S -0.00097 -0.00584 0.00000 0.00024 0.00000 52 2S -0.00642 -0.00760 -0.00012 0.00026 0.00000 53 3PX 0.00012 0.00019 0.00000 0.00001 0.00000 54 3PY 0.00013 -0.00003 0.00001 0.00002 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00033 0.00000 0.00000 0.00000 57 2S 0.00028 0.00316 0.00000 0.00000 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.21189 52 2S 0.06558 0.05865 53 3PX 0.00000 0.00000 0.00031 54 3PY 0.00000 0.00000 0.00000 0.00100 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00052 56 8 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 57 2S 0.00005 0.00044 -0.00001 0.00000 -0.00003 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20854 57 2S 0.14883 0.24777 58 3PX 0.00000 0.00000 0.00024 59 3PY 0.00000 0.00000 0.00000 0.00007 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 Gross orbital populations: 1 1 1 B 1S 1.99140 2 2S 0.50783 3 2PX 0.61505 4 2PY 0.61505 5 2PZ 0.38127 6 3S 0.28704 7 3PX 0.28230 8 3PY 0.28230 9 3PZ 0.03010 10 4XX 0.00934 11 4YY 0.00934 12 4ZZ 0.01476 13 4XY 0.00882 14 4XZ 0.00477 15 4YZ 0.00477 16 2 H 1S 0.52902 17 2S 0.57389 18 3PX 0.00188 19 3PY 0.00295 20 3PZ 0.00126 21 3 H 1S 0.52902 22 2S 0.57389 23 3PX 0.00183 24 3PY 0.00300 25 3PZ 0.00126 26 4 N 1S 1.99163 27 2S 0.78484 28 2PX 0.82392 29 2PY 0.82392 30 2PZ 0.93759 31 3S 0.81353 32 3PX 0.42412 33 3PY 0.42412 34 3PZ 0.54625 35 4XX -0.01108 36 4YY -0.01108 37 4ZZ -0.01339 38 4XY 0.00475 39 4XZ 0.00805 40 4YZ 0.00805 41 5 H 1S 0.51464 42 2S 0.15137 43 3PX 0.01157 44 3PY 0.00666 45 3PZ 0.00697 46 6 H 1S 0.51464 47 2S 0.15137 48 3PX 0.01141 49 3PY 0.00683 50 3PZ 0.00697 51 7 H 1S 0.51464 52 2S 0.15137 53 3PX 0.00437 54 3PY 0.01386 55 3PZ 0.00697 56 8 H 1S 0.52902 57 2S 0.57389 58 3PX 0.00353 59 3PY 0.00130 60 3PZ 0.00126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.635161 0.422665 0.422665 0.203241 -0.020747 -0.020747 2 H 0.422665 0.754379 -0.019644 -0.028822 0.003755 0.000503 3 H 0.422665 -0.019644 0.754379 -0.028822 0.000503 -0.004191 4 N 0.203241 -0.028822 -0.028822 6.393467 0.348329 0.348329 5 H -0.020747 0.003755 0.000503 0.348329 0.403538 -0.019990 6 H -0.020747 0.000503 -0.004191 0.348329 -0.019990 0.403538 7 H -0.020747 -0.004191 0.003755 0.348329 -0.019990 -0.019990 8 H 0.422665 -0.019644 -0.019644 -0.028822 -0.004191 0.003755 7 8 1 B -0.020747 0.422665 2 H -0.004191 -0.019644 3 H 0.003755 -0.019644 4 N 0.348329 -0.028822 5 H -0.019990 -0.004191 6 H -0.019990 0.003755 7 H 0.403538 0.000503 8 H 0.000503 0.754379 Mulliken charges: 1 1 B -0.044156 2 H -0.108999 3 H -0.108999 4 N -0.555226 5 H 0.308794 6 H 0.308794 7 H 0.308794 8 H -0.108999 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.371154 4 N 0.371154 APT charges: 1 1 B 0.430629 2 H -0.223554 3 H -0.223557 4 N -0.364025 5 H 0.201365 6 H 0.201362 7 H 0.201361 8 H -0.223561 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.240042 4 N 0.240062 Electronic spatial extent (au): = 112.6464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7545 Tot= 5.7545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3583 YY= -15.3583 ZZ= -16.3436 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3284 YY= 0.3284 ZZ= -0.6569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4675 YYY= 1.1278 ZZZ= 17.6993 XYY= -0.4675 XXY= -1.1278 XXZ= 7.9531 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.9531 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.4860 YYYY= -32.4860 ZZZZ= -101.0234 XXXY= 0.0000 XXXZ= -0.4435 YYYX= 0.0000 YYYZ= 1.1619 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.8287 XXZZ= -22.2032 YYZZ= -22.2032 XXYZ= -1.1619 YYXZ= 0.4435 ZZXY= 0.0000 N-N= 4.175710018688D+01 E-N=-2.757196286194D+02 KE= 8.261187752098D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.414793 21.954249 2 O -6.653907 10.794287 3 O -0.965069 1.872070 4 O -0.565241 1.366164 5 O -0.565241 1.366165 6 O -0.514377 1.306598 7 O -0.358509 1.157557 8 O -0.257533 0.744425 9 O -0.257533 0.744424 10 V 0.031482 1.055392 11 V 0.104208 1.005720 12 V 0.104210 1.005735 13 V 0.215358 1.053985 14 V 0.232269 0.704390 15 V 0.232275 0.704391 16 V 0.268952 1.141954 17 V 0.457694 1.393237 18 V 0.457696 1.393228 19 V 0.479184 1.667353 20 V 0.665508 2.064895 21 V 0.674873 1.732002 22 V 0.674877 1.731998 23 V 0.806122 2.177911 24 V 0.808065 2.833552 25 V 0.808071 2.833554 26 V 0.885726 2.417448 27 V 0.945037 2.055207 28 V 0.945039 2.055204 29 V 1.054431 2.462320 30 V 1.169227 2.103922 31 V 1.169228 2.103922 32 V 1.469720 2.574824 33 V 1.570711 2.545038 34 V 1.570711 2.545038 35 V 1.705040 2.951381 36 V 1.840010 2.837714 37 V 1.840011 2.837713 38 V 2.002204 2.917141 39 V 2.105570 2.790469 40 V 2.201904 3.438426 41 V 2.201905 3.438429 42 V 2.264704 3.087760 43 V 2.264704 3.087758 44 V 2.326784 3.726267 45 V 2.503970 3.412182 46 V 2.503970 3.412181 47 V 2.580230 3.343460 48 V 2.702613 3.716683 49 V 2.741090 3.582147 50 V 2.741092 3.582149 51 V 2.969653 4.033399 52 V 2.969653 4.033399 53 V 3.111501 4.488926 54 V 3.221350 5.746128 55 V 3.278964 4.775780 56 V 3.278965 4.775776 57 V 3.418447 5.276058 58 V 3.418449 5.276059 59 V 3.637548 7.849473 60 V 4.153330 9.205454 Total kinetic energy from orbitals= 8.261187752098D+01 Exact polarizability: 22.674 0.000 22.675 0.000 0.000 21.616 Approx polarizability: 29.244 0.000 29.244 0.000 0.000 24.897 ******************************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 MOs and Freq 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 B 1 S Cor( 1S) 1.99938 -6.56046 2 B 1 S Val( 2S) 0.80754 0.09209 3 B 1 S Ryd( 3S) 0.00026 0.84711 4 B 1 S Ryd( 4S) 0.00002 3.49819 5 B 1 px Val( 2p) 0.98105 0.12208 6 B 1 px Ryd( 3p) 0.00145 0.44633 7 B 1 py Val( 2p) 0.98105 0.12208 8 B 1 py Ryd( 3p) 0.00145 0.44633 9 B 1 pz Val( 2p) 0.46321 0.12337 10 B 1 pz Ryd( 3p) 0.00244 0.48553 11 B 1 dxy Ryd( 3d) 0.00085 1.96557 12 B 1 dxz Ryd( 3d) 0.00013 1.83293 13 B 1 dyz Ryd( 3d) 0.00013 1.83293 14 B 1 dx2y2 Ryd( 3d) 0.00085 1.96557 15 B 1 dz2 Ryd( 3d) 0.00152 1.95899 16 H 2 S Val( 1S) 1.04657 0.06850 17 H 2 S Ryd( 2S) 0.00012 0.80959 18 H 2 px Ryd( 2p) 0.00008 2.50278 19 H 2 py Ryd( 2p) 0.00018 2.78137 20 H 2 pz Ryd( 2p) 0.00012 2.40353 21 H 3 S Val( 1S) 1.04657 0.06850 22 H 3 S Ryd( 2S) 0.00012 0.80959 23 H 3 px Ryd( 2p) 0.00007 2.49410 24 H 3 py Ryd( 2p) 0.00019 2.79005 25 H 3 pz Ryd( 2p) 0.00012 2.40353 26 N 4 S Cor( 1S) 1.99969 -14.25195 27 N 4 S Val( 2S) 1.40694 -0.66891 28 N 4 S Ryd( 3S) 0.00087 1.41941 29 N 4 S Ryd( 4S) 0.00000 3.86532 30 N 4 px Val( 2p) 1.44955 -0.28449 31 N 4 px Ryd( 3p) 0.00039 0.78055 32 N 4 py Val( 2p) 1.44955 -0.28449 33 N 4 py Ryd( 3p) 0.00039 0.78055 34 N 4 pz Val( 2p) 1.62352 -0.30957 35 N 4 pz Ryd( 3p) 0.00278 0.77842 36 N 4 dxy Ryd( 3d) 0.00031 2.44334 37 N 4 dxz Ryd( 3d) 0.00100 2.15786 38 N 4 dyz Ryd( 3d) 0.00100 2.15786 39 N 4 dx2y2 Ryd( 3d) 0.00031 2.44334 40 N 4 dz2 Ryd( 3d) 0.00006 2.37402 41 H 5 S Val( 1S) 0.55835 0.11532 42 H 5 S Ryd( 2S) 0.00095 0.54011 43 H 5 px Ryd( 2p) 0.00047 2.80594 44 H 5 py Ryd( 2p) 0.00028 2.48075 45 H 5 pz Ryd( 2p) 0.00033 2.37619 46 H 6 S Val( 1S) 0.55835 0.11532 47 H 6 S Ryd( 2S) 0.00095 0.54011 48 H 6 px Ryd( 2p) 0.00046 2.79935 49 H 6 py Ryd( 2p) 0.00030 2.48733 50 H 6 pz Ryd( 2p) 0.00033 2.37619 51 H 7 S Val( 1S) 0.55835 0.11532 52 H 7 S Ryd( 2S) 0.00095 0.54011 53 H 7 px Ryd( 2p) 0.00020 2.32474 54 H 7 py Ryd( 2p) 0.00055 2.96195 55 H 7 pz Ryd( 2p) 0.00033 2.37620 56 H 8 S Val( 1S) 1.04657 0.06850 57 H 8 S Ryd( 2S) 0.00012 0.80959 58 H 8 px Ryd( 2p) 0.00024 2.92934 59 H 8 py Ryd( 2p) 0.00002 2.35481 60 H 8 pz Ryd( 2p) 0.00012 2.40353 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.24131 1.99938 3.23284 0.00908 5.24131 H 2 -0.04707 0.00000 1.04657 0.00049 1.04707 H 3 -0.04707 0.00000 1.04657 0.00049 1.04707 N 4 -0.93636 1.99969 5.92957 0.00710 7.93636 H 5 0.43962 0.00000 0.55835 0.00203 0.56038 H 6 0.43962 0.00000 0.55835 0.00203 0.56038 H 7 0.43962 0.00000 0.55835 0.00203 0.56038 H 8 -0.04707 0.00000 1.04657 0.00049 1.04707 ======================================================================= * Total * 0.00000 3.99907 13.97717 0.02375 18.00000 Natural Population -------------------------------------------------------- Core 3.99907 ( 99.9769% of 4) Valence 13.97717 ( 99.8369% of 14) Natural Minimal Basis 17.97625 ( 99.8680% of 18) Natural Rydberg Basis 0.02375 ( 0.1320% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.81)2p( 2.43)3p( 0.01) H 2 1S( 1.05) H 3 1S( 1.05) N 4 [core]2S( 1.41)2p( 4.52) H 5 1S( 0.56) H 6 1S( 0.56) H 7 1S( 0.56) H 8 1S( 1.05) 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 17.95035 0.04965 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99907 ( 99.977% of 4) Valence Lewis 13.95127 ( 99.652% of 14) ================== ============================ Total Lewis 17.95035 ( 99.724% of 18) ----------------------------------------------------- Valence non-Lewis 0.03970 ( 0.221% of 18) Rydberg non-Lewis 0.00995 ( 0.055% of 18) ================== ============================ Total non-Lewis 0.04965 ( 0.276% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99124) BD ( 1) B 1 - H 2 ( 47.50%) 0.6892* B 1 s( 27.15%)p 2.68( 72.77%)d 0.00( 0.08%) -0.0001 0.5211 0.0031 0.0002 0.4156 -0.0058 0.7023 -0.0100 -0.2474 -0.0209 0.0210 -0.0030 -0.0042 -0.0114 -0.0139 ( 52.50%) 0.7246* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 -0.0075 -0.0128 0.0102 2. (1.99124) BD ( 1) B 1 - H 3 ( 47.50%) 0.6892* B 1 s( 27.15%)p 2.68( 72.77%)d 0.00( 0.08%) -0.0001 0.5211 0.0031 0.0002 0.4004 -0.0058 -0.7110 0.0100 -0.2474 -0.0209 -0.0204 -0.0021 0.0046 -0.0125 -0.0139 ( 52.50%) 0.7246* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 -0.0073 0.0129 0.0102 3. (1.99226) BD ( 1) B 1 - N 4 ( 19.66%) 0.4434* B 1 s( 18.58%)p 4.37( 81.14%)d 0.02( 0.28%) 0.0000 -0.4304 0.0232 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8997 -0.0439 0.0000 0.0000 0.0000 0.0000 -0.0528 ( 80.34%) 0.8963* N 4 s( 35.32%)p 1.83( 64.68%)d 0.00( 0.00%) -0.0001 -0.5941 -0.0160 -0.0002 0.0000 0.0000 0.0000 0.0000 0.8032 -0.0400 0.0000 0.0000 0.0000 0.0000 -0.0005 4. (1.99124) BD ( 1) B 1 - H 8 ( 47.50%) 0.6892* B 1 s( 27.15%)p 2.68( 72.77%)d 0.00( 0.08%) -0.0001 0.5211 0.0031 0.0002 -0.8160 0.0116 0.0087 0.0000 -0.2474 -0.0209 -0.0007 0.0051 -0.0005 0.0239 -0.0139 ( 52.50%) 0.7246* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0149 -0.0001 0.0102 5. (1.99510) BD ( 1) N 4 - H 5 ( 72.29%) 0.8502* N 4 s( 21.54%)p 3.64( 78.42%)d 0.00( 0.04%) 0.0000 -0.4640 0.0077 0.0001 0.7086 0.0104 0.4050 0.0054 -0.3434 -0.0070 -0.0102 0.0150 0.0086 -0.0058 0.0033 ( 27.71%) 0.5264* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0012 -0.0270 -0.0150 0.0031 6. (1.99510) BD ( 1) N 4 - H 6 ( 72.29%) 0.8502* N 4 s( 21.54%)p 3.64( 78.42%)d 0.00( 0.04%) 0.0000 0.4640 -0.0077 -0.0001 0.7050 0.0099 -0.4111 -0.0064 0.3434 0.0070 -0.0101 0.0150 -0.0087 0.0059 -0.0033 ( 27.71%) 0.5264* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0012 -0.0265 0.0159 -0.0031 7. (1.99510) BD ( 1) N 4 - H 7 ( 72.29%) 0.8502* N 4 s( 21.54%)p 3.64( 78.42%)d 0.00( 0.04%) 0.0000 0.4640 -0.0077 -0.0001 0.0035 0.0006 0.8161 0.0117 0.3434 0.0070 -0.0001 0.0000 0.0173 -0.0117 -0.0033 ( 27.71%) 0.5264* H 7 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0012 -0.0005 -0.0309 -0.0031 8. (1.99938) CR ( 1) B 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99969) CR ( 1) N 4 s(100.00%) 1.0000 0.0000 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. (0.00140) RY*( 1) B 1 s( 0.00%)p 1.00( 92.36%)d 0.08( 7.64%) 0.0000 0.0000 0.0000 0.0000 0.0171 0.9609 0.0017 -0.0016 0.0000 0.0000 -0.0611 0.2626 0.0058 0.0605 0.0000 11. (0.00140) RY*( 2) B 1 s( 0.00%)p 1.00( 92.36%)d 0.08( 7.64%) 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0016 0.0171 0.9609 0.0000 0.0000 -0.0605 -0.0058 0.2626 -0.0611 0.0000 12. (0.00098) RY*( 3) B 1 s( 3.79%)p24.10( 91.40%)d 1.27( 4.80%) 0.0000 -0.0121 0.1520 -0.1211 0.0000 0.0000 0.0000 0.0000 0.0691 -0.9536 0.0000 0.0000 0.0000 0.0000 -0.2191 13. (0.00002) RY*( 4) B 1 s( 97.86%)p 0.01( 1.27%)d 0.01( 0.88%) 14. (0.00000) RY*( 5) B 1 s( 97.86%)p 0.02( 2.11%)d 0.00( 0.03%) 15. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 16. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 6.95%)d13.38( 93.05%) 17. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 6.95%)d13.38( 93.05%) 18. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 19. (0.00000) RY*(10) B 1 s( 0.45%)p12.40( 5.59%)d99.99( 93.96%) 20. (0.00012) RY*( 1) H 2 s( 99.87%)p 0.00( 0.13%) -0.0007 0.9993 -0.0219 -0.0172 0.0231 21. (0.00002) RY*( 2) H 2 s( 0.05%)p99.99( 99.95%) 22. (0.00001) RY*( 3) H 2 s( 0.05%)p99.99( 99.95%) 23. (0.00001) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%) 24. (0.00012) RY*( 1) H 3 s( 99.87%)p 0.00( 0.13%) -0.0007 0.9993 -0.0039 0.0276 0.0231 25. (0.00002) RY*( 2) H 3 s( 0.01%)p 1.00( 99.99%) 26. (0.00001) RY*( 3) H 3 s( 0.09%)p99.99( 99.91%) 27. (0.00001) RY*( 4) H 3 s( 0.06%)p99.99( 99.94%) 28. (0.00047) RY*( 1) N 4 s( 0.00%)p 1.00( 16.69%)d 4.99( 83.31%) 0.0000 0.0000 0.0000 0.0000 -0.0151 -0.3690 0.0047 -0.1746 0.0000 0.0000 -0.0882 0.8991 -0.0017 0.1302 0.0000 29. (0.00047) RY*( 2) N 4 s( 0.00%)p 1.00( 16.69%)d 4.99( 83.31%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.1746 -0.0151 -0.3690 0.0000 0.0000 -0.1302 0.0017 0.8991 -0.0882 0.0000 30. (0.00023) RY*( 3) N 4 s( 71.70%)p 0.35( 25.30%)d 0.04( 2.99%) 0.0000 -0.0166 0.8445 -0.0593 0.0000 0.0000 0.0000 0.0000 0.0294 0.5022 0.0000 0.0000 0.0000 0.0000 -0.1731 31. (0.00004) RY*( 4) N 4 s( 26.50%)p 2.77( 73.44%)d 0.00( 0.06%) 32. (0.00000) RY*( 5) N 4 s( 99.28%)p 0.01( 0.71%)d 0.00( 0.01%) 33. (0.00000) RY*( 6) N 4 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 34. (0.00000) RY*( 7) N 4 s( 0.00%)p 1.00( 82.91%)d 0.21( 17.09%) 35. (0.00000) RY*( 8) N 4 s( 0.00%)p 1.00( 82.93%)d 0.21( 17.07%) 36. (0.00000) RY*( 9) N 4 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 37. (0.00000) RY*(10) N 4 s( 2.59%)p 0.18( 0.48%)d37.46( 96.93%) 38. (0.00108) RY*( 1) H 5 s( 85.58%)p 0.17( 14.42%) 0.0004 0.9251 0.0775 -0.0093 0.3716 39. (0.00022) RY*( 2) H 5 s( 6.83%)p13.63( 93.17%) 0.0019 0.2614 0.2048 -0.6219 -0.7092 40. (0.00018) RY*( 3) H 5 s( 7.58%)p12.20( 92.42%) 0.0023 0.2753 -0.4783 0.6085 -0.5702 41. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 42. (0.00108) RY*( 1) H 6 s( 85.58%)p 0.17( 14.42%) 0.0004 0.9251 -0.0307 0.0718 0.3716 43. (0.00022) RY*( 2) H 6 s( 6.83%)p13.63( 93.17%) 0.0019 0.2614 0.4362 0.4883 -0.7092 44. (0.00018) RY*( 3) H 6 s( 7.58%)p12.20( 92.42%) 0.0023 0.2753 -0.2878 -0.7185 -0.5702 45. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 46. (0.00108) RY*( 1) H 7 s( 85.58%)p 0.17( 14.42%) 0.0004 0.9251 -0.0468 -0.0625 0.3716 47. (0.00022) RY*( 2) H 7 s( 6.83%)p13.63( 93.17%) 0.0019 0.2614 -0.6410 0.1336 -0.7092 48. (0.00018) RY*( 3) H 7 s( 7.58%)p12.20( 92.42%) 0.0023 0.2753 0.7661 0.1100 -0.5702 49. (0.00001) RY*( 4) H 7 s( 0.10%)p99.99( 99.90%) 50. (0.00012) RY*( 1) H 8 s( 99.87%)p 0.00( 0.13%) -0.0007 0.9993 0.0258 -0.0104 0.0231 51. (0.00002) RY*( 2) H 8 s( 0.01%)p99.99( 99.99%) 52. (0.00001) RY*( 3) H 8 s( 0.09%)p99.99( 99.91%) 53. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 54. (0.00322) BD*( 1) B 1 - H 2 ( 52.50%) 0.7246* B 1 s( 27.15%)p 2.68( 72.77%)d 0.00( 0.08%) -0.0001 0.5211 0.0031 0.0002 0.4156 -0.0058 0.7023 -0.0100 -0.2474 -0.0209 0.0210 -0.0030 -0.0042 -0.0114 -0.0139 ( 47.50%) -0.6892* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 -0.0075 -0.0128 0.0102 55. (0.00322) BD*( 1) B 1 - H 3 ( 52.50%) 0.7246* B 1 s( 27.15%)p 2.68( 72.77%)d 0.00( 0.08%) -0.0001 0.5211 0.0031 0.0002 0.4004 -0.0058 -0.7110 0.0100 -0.2474 -0.0209 -0.0204 -0.0021 0.0046 -0.0125 -0.0139 ( 47.50%) -0.6892* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 -0.0073 0.0129 0.0102 56. (0.00479) BD*( 1) B 1 - N 4 ( 80.34%) 0.8963* B 1 s( 18.58%)p 4.37( 81.14%)d 0.02( 0.28%) 0.0000 -0.4304 0.0232 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8997 -0.0439 0.0000 0.0000 0.0000 0.0000 -0.0528 ( 19.66%) -0.4434* N 4 s( 35.32%)p 1.83( 64.68%)d 0.00( 0.00%) -0.0001 -0.5941 -0.0160 -0.0002 0.0000 0.0000 0.0000 0.0000 0.8032 -0.0400 0.0000 0.0000 0.0000 0.0000 -0.0005 57. (0.00322) BD*( 1) B 1 - H 8 ( 52.50%) 0.7246* B 1 s( 27.15%)p 2.68( 72.77%)d 0.00( 0.08%) -0.0001 0.5211 0.0031 0.0002 -0.8160 0.0116 0.0087 0.0000 -0.2474 -0.0209 -0.0007 0.0051 -0.0005 0.0239 -0.0139 ( 47.50%) -0.6892* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0149 -0.0001 0.0102 58. (0.00842) BD*( 1) N 4 - H 5 ( 27.71%) 0.5264* N 4 s( 21.54%)p 3.64( 78.42%)d 0.00( 0.04%) 0.0000 0.4640 -0.0077 -0.0001 -0.7086 -0.0104 -0.4050 -0.0054 0.3434 0.0070 0.0102 -0.0150 -0.0086 0.0058 -0.0033 ( 72.29%) -0.8502* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0012 0.0270 0.0150 -0.0031 59. (0.00842) BD*( 1) N 4 - H 6 ( 27.71%) 0.5264* N 4 s( 21.54%)p 3.64( 78.42%)d 0.00( 0.04%) 0.0000 -0.4640 0.0077 0.0001 -0.7050 -0.0099 0.4111 0.0064 -0.3434 -0.0070 0.0101 -0.0150 0.0087 -0.0059 0.0033 ( 72.29%) -0.8502* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0012 0.0265 -0.0159 0.0031 60. (0.00842) BD*( 1) N 4 - H 7 ( 27.71%) 0.5264* N 4 s( 21.54%)p 3.64( 78.42%)d 0.00( 0.04%) 0.0000 -0.4640 0.0077 0.0001 -0.0035 -0.0006 -0.8161 -0.0117 -0.3434 -0.0070 0.0001 0.0000 -0.0173 0.0117 0.0033 ( 72.29%) -0.8502* H 7 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0012 0.0005 0.0309 0.0031 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) B 1 - H 2 109.5 59.6 108.4 59.4 1.0 -- -- -- 2. BD ( 1) B 1 - H 3 109.5 299.6 108.4 299.4 1.0 -- -- -- 4. BD ( 1) B 1 - H 8 109.5 179.6 108.4 179.4 1.0 -- -- -- 5. BD ( 1) N 4 - H 5 70.5 209.6 67.1 209.7 3.5 -- -- -- 6. BD ( 1) N 4 - H 6 70.5 329.6 67.1 329.7 3.5 -- -- -- 7. BD ( 1) N 4 - H 7 70.5 89.6 67.1 89.7 3.5 -- -- -- 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) B 1 - H 2 / 58. BD*( 1) N 4 - H 5 1.99 0.78 0.035 2. BD ( 1) B 1 - H 3 / 60. BD*( 1) N 4 - H 7 1.99 0.78 0.035 3. BD ( 1) B 1 - N 4 / 38. RY*( 1) H 5 0.81 1.45 0.031 3. BD ( 1) B 1 - N 4 / 42. RY*( 1) H 6 0.81 1.45 0.031 3. BD ( 1) B 1 - N 4 / 46. RY*( 1) H 7 0.81 1.45 0.031 3. BD ( 1) B 1 - N 4 / 58. BD*( 1) N 4 - H 5 2.11 1.08 0.043 3. BD ( 1) B 1 - N 4 / 59. BD*( 1) N 4 - H 6 2.11 1.08 0.043 3. BD ( 1) B 1 - N 4 / 60. BD*( 1) N 4 - H 7 2.11 1.08 0.043 4. BD ( 1) B 1 - H 8 / 59. BD*( 1) N 4 - H 6 1.99 0.78 0.035 5. BD ( 1) N 4 - H 5 / 10. RY*( 1) B 1 0.57 1.23 0.024 5. BD ( 1) N 4 - H 5 / 54. BD*( 1) B 1 - H 2 0.56 1.22 0.023 5. BD ( 1) N 4 - H 5 / 56. BD*( 1) B 1 - N 4 1.37 1.02 0.033 5. BD ( 1) N 4 - H 5 / 57. BD*( 1) B 1 - H 8 0.68 1.22 0.026 6. BD ( 1) N 4 - H 6 / 10. RY*( 1) B 1 0.55 1.23 0.023 6. BD ( 1) N 4 - H 6 / 55. BD*( 1) B 1 - H 3 0.68 1.22 0.026 6. BD ( 1) N 4 - H 6 / 56. BD*( 1) B 1 - N 4 1.37 1.02 0.033 6. BD ( 1) N 4 - H 6 / 57. BD*( 1) B 1 - H 8 0.56 1.22 0.023 7. BD ( 1) N 4 - H 7 / 11. RY*( 2) B 1 0.75 1.23 0.027 7. BD ( 1) N 4 - H 7 / 54. BD*( 1) B 1 - H 2 0.68 1.22 0.026 7. BD ( 1) N 4 - H 7 / 55. BD*( 1) B 1 - H 3 0.56 1.22 0.023 7. BD ( 1) N 4 - H 7 / 56. BD*( 1) B 1 - N 4 1.37 1.02 0.033 8. CR ( 1) B 1 / 56. BD*( 1) B 1 - N 4 1.03 6.89 0.075 9. CR ( 1) N 4 / 12. RY*( 3) B 1 1.27 14.87 0.123 9. CR ( 1) N 4 / 56. BD*( 1) B 1 - N 4 0.98 14.58 0.107 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) B 1 - H 2 1.99124 -0.33548 58(v) 2. BD ( 1) B 1 - H 3 1.99124 -0.33548 60(v) 3. BD ( 1) B 1 - N 4 1.99226 -0.63830 58(g),59(g),60(g),38(v) 42(v),46(v) 4. BD ( 1) B 1 - H 8 1.99124 -0.33548 59(v) 5. BD ( 1) N 4 - H 5 1.99510 -0.68849 56(g),57(v),10(v),54(v) 6. BD ( 1) N 4 - H 6 1.99510 -0.68849 56(g),55(v),57(v),10(v) 7. BD ( 1) N 4 - H 7 1.99510 -0.68849 56(g),11(v),54(v),55(v) 8. CR ( 1) B 1 1.99938 -6.56057 56(g) 9. CR ( 1) N 4 1.99969 -14.25192 12(v),56(g) 10. RY*( 1) B 1 0.00140 0.54322 11. RY*( 2) B 1 0.00140 0.54323 12. RY*( 3) B 1 0.00098 0.61647 13. RY*( 4) B 1 0.00002 0.80768 14. RY*( 5) B 1 0.00000 3.49201 15. RY*( 6) B 1 0.00000 1.94240 16. RY*( 7) B 1 0.00000 1.75419 17. RY*( 8) B 1 0.00000 1.75426 18. RY*( 9) B 1 0.00000 1.94246 19. RY*( 10) B 1 0.00000 1.84739 20. RY*( 1) H 2 0.00012 0.81839 21. RY*( 2) H 2 0.00002 2.49956 22. RY*( 3) H 2 0.00001 2.77647 23. RY*( 4) H 2 0.00001 2.40049 24. RY*( 1) H 3 0.00012 0.81839 25. RY*( 2) H 3 0.00002 2.49314 26. RY*( 3) H 3 0.00001 2.78286 27. RY*( 4) H 3 0.00001 2.40052 28. RY*( 1) N 4 0.00047 1.97017 29. RY*( 2) N 4 0.00047 1.97017 30. RY*( 3) N 4 0.00023 1.34900 31. RY*( 4) N 4 0.00004 0.87152 32. RY*( 5) N 4 0.00000 3.85467 33. RY*( 6) N 4 0.00000 2.38518 34. RY*( 7) N 4 0.00000 1.02058 35. RY*( 8) N 4 0.00000 1.02048 36. RY*( 9) N 4 0.00000 2.38504 37. RY*( 10) N 4 0.00000 2.36861 38. RY*( 1) H 5 0.00108 0.81088 39. RY*( 2) H 5 0.00022 2.18463 40. RY*( 3) H 5 0.00018 2.18438 41. RY*( 4) H 5 0.00001 3.01277 42. RY*( 1) H 6 0.00108 0.81088 43. RY*( 2) H 6 0.00022 2.18463 44. RY*( 3) H 6 0.00018 2.18437 45. RY*( 4) H 6 0.00001 3.01277 46. RY*( 1) H 7 0.00108 0.81088 47. RY*( 2) H 7 0.00022 2.18463 48. RY*( 3) H 7 0.00018 2.18438 49. RY*( 4) H 7 0.00001 3.01277 50. RY*( 1) H 8 0.00012 0.81839 51. RY*( 2) H 8 0.00002 2.35537 52. RY*( 3) H 8 0.00001 2.92065 53. RY*( 4) H 8 0.00001 2.40050 54. BD*( 1) B 1 - H 2 0.00322 0.53107 55. BD*( 1) B 1 - H 3 0.00322 0.53107 56. BD*( 1) B 1 - N 4 0.00479 0.32690 57. BD*( 1) B 1 - H 8 0.00322 0.53107 58. BD*( 1) N 4 - H 5 0.00842 0.44443 59. BD*( 1) N 4 - H 6 0.00842 0.44443 60. BD*( 1) N 4 - H 7 0.00842 0.44443 ------------------------------- Total Lewis 17.95035 ( 99.7241%) Valence non-Lewis 0.03970 ( 0.2206%) Rydberg non-Lewis 0.00995 ( 0.0553%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -452.8326 -445.2703 -228.8254 -228.8210 -0.0067 -0.0043 Low frequencies --- 0.0141 554.2242 554.2248 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.2414230 2.2412579 4.5082631 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 E E Frequencies -- -450.0059 553.1675 553.1681 Red. masses -- 1.0097 1.0495 1.0495 Frc consts -- 0.1205 0.1892 0.1892 IR Inten -- 0.5055 2.2952 2.2970 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 0.00 2 1 -0.32 0.19 -0.02 -0.01 -0.14 -0.39 0.16 -0.05 0.17 3 1 0.32 0.19 -0.02 -0.05 -0.14 0.34 0.16 -0.01 0.26 4 7 0.00 0.00 0.01 0.02 0.04 0.00 -0.04 0.02 0.00 5 1 -0.22 0.38 0.01 -0.03 -0.19 -0.43 0.18 -0.07 0.42 6 1 -0.22 -0.38 0.01 -0.07 -0.20 -0.15 0.16 -0.03 -0.58 7 1 0.44 0.00 0.01 -0.06 -0.16 0.58 0.20 -0.04 0.16 8 1 0.00 -0.37 -0.02 -0.03 -0.17 0.05 0.13 -0.03 -0.42 4 5 6 A E E Frequencies -- 847.8318 1020.3645 1020.3668 Red. masses -- 4.4136 1.3956 1.3956 Frc consts -- 1.8692 0.8561 0.8561 IR Inten -- 4.4002 31.5430 31.5453 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.44 -0.04 0.15 0.00 0.15 0.04 0.00 2 1 -0.05 -0.01 0.32 0.15 -0.12 -0.36 -0.21 0.06 -0.47 3 1 0.02 0.05 0.32 -0.05 -0.09 0.58 -0.23 -0.14 -0.08 4 7 0.00 0.00 -0.34 0.03 -0.10 0.00 -0.10 -0.03 0.00 5 1 -0.03 0.04 -0.35 -0.04 0.12 0.14 0.07 -0.02 0.41 6 1 -0.02 -0.04 -0.35 0.03 0.10 0.29 0.08 0.05 -0.33 7 1 0.05 0.00 -0.35 -0.02 0.06 -0.43 0.13 0.00 -0.08 8 1 0.04 -0.04 0.32 0.03 -0.28 -0.23 -0.05 -0.06 0.54 7 8 9 A E E Frequencies -- 1181.5213 1181.6699 1181.6705 Red. masses -- 1.1603 1.0411 1.0411 Frc consts -- 0.9544 0.8565 0.8565 IR Inten -- 66.5179 0.3604 0.3591 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.12 -0.05 0.03 0.00 0.03 0.05 0.00 2 1 0.10 0.20 0.53 0.60 -0.38 -0.07 0.13 0.11 0.36 3 1 0.11 -0.19 0.53 0.29 0.31 -0.27 -0.55 -0.20 -0.24 4 7 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.02 0.00 5 1 0.01 0.01 0.01 0.00 0.01 0.04 0.00 -0.01 -0.04 6 1 -0.02 0.00 0.01 0.01 0.00 -0.06 0.00 0.00 -0.02 7 1 0.01 -0.01 0.01 0.00 0.00 0.02 0.01 0.00 0.06 8 1 -0.22 -0.01 0.53 -0.15 -0.30 0.35 0.06 -0.64 -0.12 10 11 12 A E E Frequencies -- 1243.7654 1642.5463 1642.5467 Red. masses -- 1.1842 1.0544 1.0544 Frc consts -- 1.0793 1.6761 1.6761 IR Inten -- 152.7629 32.4631 32.4618 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 2 1 0.01 0.01 0.03 0.00 0.00 -0.01 -0.01 0.01 0.01 3 1 0.01 -0.01 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 4 7 0.00 0.00 0.12 0.04 0.05 0.00 0.05 -0.04 0.00 5 1 -0.18 -0.10 -0.54 0.25 -0.17 0.26 -0.30 0.63 0.11 6 1 0.17 -0.10 -0.54 -0.36 -0.65 -0.04 0.18 0.02 -0.28 7 1 0.00 0.20 -0.54 -0.47 0.12 -0.23 -0.59 -0.08 0.18 8 1 -0.01 0.00 0.03 0.00 -0.01 0.01 0.00 0.01 0.01 13 14 15 A E E Frequencies -- 2666.0346 2716.5778 2716.5789 Red. masses -- 1.0334 1.1138 1.1138 Frc consts -- 4.3275 4.8428 4.8428 IR Inten -- 86.0233 222.7423 222.7456 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.05 0.10 0.00 0.00 0.00 0.10 0.00 2 1 0.28 0.47 -0.19 -0.18 -0.34 0.14 -0.34 -0.56 0.23 3 1 0.27 -0.47 -0.19 -0.17 0.34 0.13 0.34 -0.58 -0.23 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 8 1 -0.55 0.00 -0.19 -0.77 0.01 -0.27 0.01 0.02 0.00 16 17 18 A E E Frequencies -- 3667.7383 3801.0382 3801.0386 Red. masses -- 1.0257 1.0935 1.0935 Frc consts -- 8.1294 9.3081 9.3081 IR Inten -- 5.4064 43.5324 43.5318 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 7 0.00 0.00 0.04 -0.06 -0.05 0.00 -0.05 0.06 0.00 5 1 0.48 0.27 -0.17 0.66 0.37 -0.26 0.11 0.08 -0.05 6 1 -0.47 0.28 -0.17 0.22 -0.15 0.09 0.62 -0.36 0.25 7 1 -0.01 -0.55 -0.17 -0.01 0.49 0.17 -0.01 -0.59 -0.20 8 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 7 and mass 14.00307 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 22.96071 95.42060 95.42060 X 0.00000 -0.32249 0.94657 Y 0.00000 0.94657 0.32249 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.77226 0.90771 0.90771 Rotational constants (GHZ): 78.60126 18.91354 18.91354 1 imaginary frequencies ignored. Zero-point vibrational energy 188038.8 (Joules/Mol) 44.94234 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 795.88 795.88 1219.84 1468.08 1468.08 (Kelvin) 1699.94 1700.16 1700.16 1789.50 2363.25 2363.26 3835.82 3908.54 3908.55 5277.05 5468.84 5468.84 Zero-point correction= 0.071620 (Hartree/Particle) Thermal correction to Energy= 0.075035 Thermal correction to Enthalpy= 0.075980 Thermal correction to Gibbs Free Energy= 0.049550 Sum of electronic and zero-point Energies= -83.145373 Sum of electronic and thermal Energies= -83.141958 Sum of electronic and thermal Enthalpies= -83.141014 Sum of electronic and thermal Free Energies= -83.167443 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.085 10.435 55.625 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 17.792 Vibrational 45.308 4.474 1.601 Vibration 1 0.909 1.133 0.538 Vibration 2 0.909 1.133 0.538 Q Log10(Q) Ln(Q) Total Bot 0.161607D-22 -22.791539 -52.479458 Total V=0 0.141705D+11 10.151387 23.374431 Vib (Bot) 0.137676D-32 -32.861142 -75.665576 Vib (Bot) 1 0.282835D+00 -0.548467 -1.262892 Vib (Bot) 2 0.282834D+00 -0.548468 -1.262894 Vib (V=0) 0.120721D+01 0.081783 0.188313 Vib (V=0) 1 0.107445D+01 0.031187 0.071811 Vib (V=0) 2 0.107445D+01 0.031187 0.071811 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.172528D+04 3.236860 7.453146 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.026921556 -0.000000069 -0.000000007 2 1 -0.000891162 -0.009053509 0.013588659 3 1 -0.000891145 -0.007241607 -0.014635041 4 7 0.001607655 0.000000329 0.000000030 5 1 -0.008618441 0.011097617 -0.007550416 6 1 -0.008618514 -0.012087706 -0.005835532 7 1 -0.008618471 0.000990063 0.013385895 8 1 -0.000891478 0.016294881 0.001046412 ------------------------------------------------------------------- Cartesian Forces: Max 0.026921556 RMS 0.009774387 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 --- -0.00774 0.01349 0.01349 0.04851 0.05667 Eigenvalues --- 0.05667 0.08747 0.08747 0.11652 0.13528 Eigenvalues --- 0.13528 0.23005 0.42504 0.56745 0.56745 Eigenvalues --- 0.70045 1.06395 1.06395 Eigenvalue 1 is -7.74D-03 should be greater than 0.000000 Eigenvector: Y7 Z5 Z6 Z8 Y2 1 0.44010 -0.38310 0.37918 0.37299 -0.32325 Y3 Y6 Y5 Z3 Z2 1 0.32279 -0.22344 -0.21665 -0.18689 -0.18610 Quadratic step=3.929D-01 exceeds max=3.000D-01 adjusted using Lamda=-6.657D-03. Angle between NR and scaled steps= 15.77 degrees. Angle between quadratic step and forces= 38.02 degrees. ClnCor: largest displacement from symmetrization is 5.01D-06 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.28D-15 for atom 8. TrRot= 0.018686 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -7.82460 0.02692 0.00000 0.13048 0.14917 -7.67543 Y1 2.66718 0.00000 0.00000 0.00000 0.00000 2.66718 Z1 0.09088 0.00000 0.00000 0.00000 0.00000 0.09088 X2 -7.08131 -0.00089 0.00000 -0.02168 -0.00299 -7.08430 Y2 1.60231 -0.00905 0.00000 -0.10287 -0.10287 1.49944 Z2 1.90359 0.01359 0.00000 0.06133 0.06133 1.96492 X3 -7.08131 -0.00089 0.00000 -0.02168 -0.00299 -7.08430 Y3 1.62976 -0.00724 0.00000 -0.00168 -0.00168 1.62808 Z3 -1.73768 -0.01464 0.00000 -0.11975 -0.11975 -1.85743 X4 -10.81037 0.00161 0.00000 -0.00717 0.01152 -10.79885 Y4 2.66718 0.00000 0.00000 0.00000 0.00000 2.66718 Z4 0.09088 0.00000 0.00000 0.00000 0.00000 0.09088 X5 -11.44028 -0.00862 0.00000 -0.06926 -0.05057 -11.49085 Y5 4.21680 0.01110 0.00000 -0.02355 -0.02355 4.19325 Z5 -0.78829 -0.00755 0.00000 -0.06483 -0.06483 -0.85312 X6 -11.44028 -0.00862 0.00000 -0.06926 -0.05057 -11.49085 Y6 1.13098 -0.01209 0.00000 -0.04437 -0.04437 1.08661 Z6 -0.81155 -0.00584 0.00000 0.05281 0.05281 -0.75873 X7 -11.44028 -0.00862 0.00000 -0.06926 -0.05057 -11.49085 Y7 2.65375 0.00099 0.00000 0.06792 0.06792 2.72168 Z7 1.87248 0.01339 0.00000 0.01202 0.01202 1.88450 X8 -7.08131 -0.00089 0.00000 -0.02168 -0.00299 -7.08430 Y8 4.76947 0.01629 0.00000 0.10455 0.10455 4.87402 Z8 0.10672 0.00105 0.00000 0.05843 0.05843 0.16515 Item Value Threshold Converged? Maximum Force 0.026922 0.000450 NO RMS Force 0.009774 0.000300 NO Maximum Displacement 0.149170 0.001800 NO RMS Displacement 0.060343 0.001200 NO Predicted change in Energy=-6.145409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-008|Freq|RB3LYP|6-31G(d,p)|B1H6N1|BD81 7|01-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||NH3BH3 MOs and Freq||0,1|B,-4.14060069,1.4114108927,0.0480916413| H,-3.74726736,0.84790843,1.00733815|H,-3.7472673597,0.8624302798,-0.91 95390612|N,-5.72060069,1.4114108908,0.048091641|H,-6.05393402,2.231436 91,-0.41714616|H,-6.053934018,0.5984901262,-0.4294528233|H,-6.05393401 92,1.404305635,0.9908739061|H,-3.7472673619,2.5238939698,0.0564758352| |Version=EM64W-G09RevD.01|State=1-A|HF=-83.2169933|RMSD=7.179e-009|RMS F=9.774e-003|ZeroPoint=0.0716202|Thermal=0.0750355|Dipole=-2.2639889,0 .,0.|DipoleDeriv=0.6679199,0.0000911,-0.0000231,0.0000496,0.3119992,-0 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-0.00065250,-0.00039087,0.06957348,0.23234895,0.00055354,-0.00063532,- 0.03055519,0.00577530,0.01849145,0.00197537,-0.00570115,-0.01858265,0. 00181749,-0.00192798,-0.00081294,-0.00005250,0.00057854,-0.00006515,0. 00052053,-0.00018545,-0.00001951,0.00049677,-0.00051518,-0.00000750,-0 .00046368,0.00142172,0.00163181,0.02626076||-0.02692156,0.00000007,0., 0.00089116,0.00905351,-0.01358866,0.00089115,0.00724161,0.01463504,-0. 00160765,-0.00000033,-0.00000003,0.00861844,-0.01109762,0.00755042,0.0 0861851,0.01208771,0.00583553,0.00861847,-0.00099006,-0.01338589,0.000 89148,-0.01629488,-0.00104641|||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 01 10:54:03 2019.