Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6116. 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 17-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\aa12116\Chemistry\3rdyearlab\AA12_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 SYM Optimisation ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95076 1.0968 H -0.82338 -0.47538 1.0968 H 0.82338 -0.47538 1.0968 H 0. -1.17099 -1.24175 H -1.01411 0.58549 -1.24175 H 1.01411 0.58549 -1.24175 N 0. 0. 0.73127 B 0. 0. -0.9368 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 0.000000 0.950758 1.096800 2 1 0 -0.823380 -0.475379 1.096800 3 1 0 0.823380 -0.475379 1.096800 4 1 0 0.000000 -1.170987 -1.241747 5 1 0 -1.014105 0.585494 -1.241747 6 1 0 1.014105 0.585494 -1.241747 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646761 0.000000 3 H 1.646761 1.646760 0.000000 4 H 3.157626 2.575000 2.575000 0.000000 5 H 2.575001 2.575001 3.157626 2.028210 0.000000 6 H 2.575001 3.157626 2.575001 2.028210 2.028210 7 N 1.018605 1.018605 1.018605 2.294338 2.294338 8 B 2.244879 2.244879 2.244879 1.210042 1.210043 6 7 8 6 H 0.000000 7 N 2.294338 0.000000 8 B 1.210043 1.668068 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 1 0 0.950758 0.000000 1.096800 2 1 0 -0.475379 0.823381 1.096800 3 1 0 -0.475379 -0.823381 1.096800 4 1 0 -1.170987 0.000000 -1.241747 5 1 0 0.585494 1.014105 -1.241747 6 1 0 0.585494 -1.014105 -1.241747 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936803 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683870 17.4992493 17.4992493 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 40.4349407483 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= 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (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) = -83.2246903139 A.U. after 11 cycles NFock= 11 Conv=0.56D-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=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= 1.38D+01 1.88D+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= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 7.00D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.48D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 84 with 15 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) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (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) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45500 0.45500 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44798 2.69151 2.69151 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90641 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 0.27403 0.00000 2 2S -0.00040 0.00134 0.01201 0.15459 0.00000 3 3PX 0.00008 -0.00013 -0.01846 -0.00935 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.01217 5 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 6 2 H 1S 0.00022 0.00012 0.13830 -0.13701 0.23732 7 2S -0.00040 0.00134 0.01201 -0.07729 0.13388 8 3PX -0.00004 0.00007 0.00923 0.00679 0.00932 9 3PY 0.00007 -0.00011 -0.01599 0.00932 -0.00397 10 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00567 11 3 H 1S 0.00022 0.00012 0.13830 -0.13701 -0.23732 12 2S -0.00040 0.00134 0.01201 -0.07729 -0.13388 13 3PX -0.00004 0.00007 0.00923 0.00679 -0.00932 14 3PY -0.00007 0.00011 0.01599 -0.00932 -0.00397 15 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00567 16 4 H 1S 0.00004 -0.00063 0.00783 -0.02019 0.00000 17 2S 0.00008 0.00507 0.00792 -0.01935 0.00000 18 3PX 0.00001 0.00030 0.00134 -0.00045 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00091 20 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 21 5 H 1S 0.00004 -0.00063 0.00783 0.01009 0.01748 22 2S 0.00008 0.00507 0.00792 0.00967 0.01675 23 3PX -0.00001 -0.00015 -0.00067 0.00057 -0.00059 24 3PY -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 25 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 26 6 H 1S 0.00004 -0.00063 0.00783 0.01009 -0.01748 27 2S 0.00008 0.00507 0.00792 0.00967 -0.01675 28 3PX -0.00001 -0.00015 -0.00067 0.00057 0.00059 29 3PY 0.00001 0.00026 0.00116 0.00059 -0.00011 30 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.49483 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 35 2PZ 0.00085 0.00036 0.06394 0.00000 0.00000 36 3S 0.00450 0.00152 0.43480 -0.00001 0.00000 37 3PX 0.00000 0.00000 0.00000 0.25311 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.25310 39 3PZ -0.00033 -0.00170 0.02086 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00880 0.01243 0.00000 41 4YY -0.00828 -0.00020 -0.00880 -0.01243 0.00000 42 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.01435 44 4XZ 0.00000 0.00000 0.00000 0.01945 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01945 46 8 B 1S -0.00001 0.99298 -0.02703 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.04742 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.04741 50 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 51 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 54 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00343 -0.00079 0.00000 56 4YY 0.00000 -0.00921 -0.00343 0.00079 0.00000 57 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 59 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S 0.06601 0.04112 -0.06625 0.00000 -0.06482 2 2S 0.03295 0.06123 -0.06972 0.00000 -0.84305 3 3PX -0.00612 -0.00294 0.00110 0.00000 -0.01190 4 3PY 0.00000 0.00000 0.00000 -0.00172 0.00000 5 3PZ 0.00819 0.00995 -0.00226 0.00000 -0.00242 6 2 H 1S 0.06601 0.04112 0.03313 -0.05738 -0.06482 7 2S 0.03296 0.06124 0.03486 -0.06038 -0.84307 8 3PX 0.00306 0.00147 -0.00102 -0.00122 0.00595 9 3PY -0.00530 -0.00254 -0.00122 0.00039 -0.01031 10 3PZ 0.00819 0.00995 0.00113 -0.00196 -0.00242 11 3 H 1S 0.06601 0.04112 0.03313 0.05738 -0.06482 12 2S 0.03296 0.06124 0.03486 0.06038 -0.84307 13 3PX 0.00306 0.00147 -0.00102 0.00122 0.00595 14 3PY 0.00530 0.00254 0.00122 0.00039 0.01031 15 3PZ 0.00819 0.00995 0.00113 0.00196 -0.00242 16 4 H 1S -0.10019 0.13724 -0.27187 0.00000 0.01760 17 2S -0.07595 0.14668 -0.31811 0.00000 -0.10497 18 3PX -0.00732 0.00599 -0.00558 0.00000 0.00167 19 3PY 0.00000 0.00000 0.00000 0.00542 0.00000 20 3PZ -0.00295 -0.00065 -0.00495 0.00000 -0.00460 21 5 H 1S -0.10019 0.13724 0.13593 0.23544 0.01760 22 2S -0.07595 0.14668 0.15905 0.27549 -0.10497 23 3PX 0.00366 -0.00299 0.00267 -0.00477 -0.00083 24 3PY 0.00634 -0.00519 -0.00477 -0.00283 -0.00144 25 3PZ -0.00295 -0.00065 0.00248 0.00429 -0.00460 26 6 H 1S -0.10019 0.13724 0.13593 -0.23544 0.01760 27 2S -0.07595 0.14668 0.15905 -0.27549 -0.10497 28 3PX 0.00366 -0.00299 0.00267 0.00477 -0.00083 29 3PY -0.00634 0.00519 0.00477 -0.00283 0.00144 30 3PZ -0.00295 -0.00065 0.00248 -0.00429 -0.00460 31 7 N 1S 0.01264 0.05033 0.00000 0.00000 -0.13142 32 2S -0.02581 -0.12067 0.00000 0.00000 0.19938 33 2PX 0.00000 0.00000 -0.07188 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.07188 0.00000 35 2PZ 0.39115 0.38006 0.00000 0.00000 0.16052 36 3S -0.05280 -0.22895 0.00000 0.00000 1.77328 37 3PX 0.00000 0.00000 -0.02332 0.00000 -0.00001 38 3PY 0.00000 0.00000 0.00000 -0.02332 0.00000 39 3PZ 0.24651 0.25603 0.00000 0.00000 0.30134 40 4XX 0.00144 -0.00033 -0.00554 0.00000 -0.04114 41 4YY 0.00144 -0.00033 0.00554 0.00000 -0.04114 42 4ZZ -0.00291 0.01054 0.00000 0.00000 -0.02853 43 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 44 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 46 8 B 1S 0.16043 -0.09551 0.00000 0.00000 -0.01378 47 2S -0.24181 0.16417 0.00000 0.00000 0.01916 48 2PX 0.00000 0.00000 0.37435 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.37435 0.00000 50 2PZ -0.07408 -0.23494 0.00000 0.00000 -0.11811 51 3S -0.15364 0.13997 0.00001 0.00000 0.21157 52 3PX 0.00000 0.00000 0.15727 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.15727 0.00000 54 3PZ -0.01271 -0.04996 0.00000 0.00000 -0.22367 55 4XX 0.00312 0.01772 -0.02099 0.00000 -0.00123 56 4YY 0.00312 0.01772 0.02099 0.00000 -0.00123 57 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 58 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 59 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22064 1 1 H 1S 0.00000 0.13877 -0.04232 -0.05440 0.00000 2 2S 0.00000 1.57184 -0.43321 -0.10329 0.00000 3 3PX 0.00000 0.00463 -0.00205 -0.00099 0.00000 4 3PY -0.00817 0.00000 0.00000 0.00000 -0.00143 5 3PZ 0.00000 0.00572 0.00399 -0.01848 0.00000 6 2 H 1S 0.12017 -0.06938 -0.04232 0.02720 -0.04711 7 2S 1.36125 -0.78591 -0.43320 0.05165 -0.08945 8 3PX -0.00554 -0.00497 0.00103 -0.00132 -0.00019 9 3PY 0.00143 -0.00554 -0.00178 -0.00019 -0.00110 10 3PZ 0.00495 -0.00286 0.00399 0.00924 -0.01600 11 3 H 1S -0.12017 -0.06938 -0.04232 0.02720 0.04711 12 2S -1.36125 -0.78591 -0.43320 0.05165 0.08945 13 3PX 0.00554 -0.00497 0.00103 -0.00132 0.00019 14 3PY 0.00143 0.00554 0.00178 0.00019 -0.00110 15 3PZ -0.00495 -0.00286 0.00399 0.00924 0.01600 16 4 H 1S 0.00000 -0.00730 0.04528 0.10418 0.00000 17 2S 0.00000 0.02724 0.31445 1.89434 0.00000 18 3PX 0.00000 0.00041 -0.00391 -0.00004 0.00000 19 3PY 0.00215 0.00000 0.00000 0.00000 0.01725 20 3PZ 0.00000 0.00358 0.01322 -0.00017 0.00000 21 5 H 1S 0.00632 0.00365 0.04528 -0.05209 -0.09023 22 2S 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0.00001 0.00000 60 4YZ 0.00035 0.00014 0.00001 0.00000 -0.00001 26 27 28 29 30 26 6 H 1S 0.20651 27 2S 0.15098 0.25788 28 3PX 0.00000 0.00000 0.00011 29 3PY 0.00000 0.00000 0.00000 0.00020 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 33 2PX -0.00001 -0.00019 0.00000 0.00000 0.00000 34 2PY -0.00002 -0.00058 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 37 3PX -0.00003 -0.00020 0.00000 0.00000 0.00000 38 3PY -0.00010 -0.00059 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00993 0.00001 0.00002 0.00011 40 4XX 0.00000 -0.00011 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00001 0.00009 0.00000 0.00000 0.00000 45 4YZ 0.00003 0.00027 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00002 -0.00007 -0.00001 47 2S 0.02551 0.04451 0.00033 0.00098 0.00008 48 2PX 0.01952 0.02099 0.00007 0.00066 0.00010 49 2PY 0.05855 0.06298 0.00066 0.00037 0.00031 50 2PZ 0.00485 0.00519 0.00004 0.00013 0.00009 51 3S 0.02295 0.04356 0.00012 0.00036 0.00002 52 3PX 0.00949 0.01505 0.00010 0.00012 0.00002 53 3PY 0.02847 0.04516 0.00012 -0.00002 0.00005 54 3PZ 0.00131 0.00202 0.00001 0.00002 0.00002 55 4XX -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 56 4YY 0.00350 0.00488 -0.00001 0.00006 0.00001 57 4ZZ -0.00074 -0.00269 -0.00001 -0.00002 -0.00001 58 4XY 0.00298 0.00116 0.00000 0.00003 0.00002 59 4XZ 0.00012 0.00005 0.00000 0.00001 0.00000 60 4YZ 0.00035 0.00014 0.00001 0.00000 -0.00001 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39926 33 2PX 0.00000 0.00000 0.50005 34 2PY 0.00000 0.00000 0.00000 0.50005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60306 36 3S -0.03326 0.33385 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00050 0.00000 0.00000 0.00729 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00094 0.01636 0.00000 0.00000 0.04450 51 3S 0.00059 -0.00895 0.00000 0.00000 0.00206 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ -0.00015 0.00188 0.00000 0.00000 0.00657 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00049 57 4ZZ -0.00014 0.00360 0.00000 0.00000 0.00744 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00061 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 36 37 38 39 40 36 3S 0.48857 37 3PX 0.00000 0.12921 38 3PY 0.00000 0.00000 0.12921 39 3PZ 0.00000 0.00000 0.00000 0.25352 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00025 0.00000 0.00000 -0.00273 0.00000 47 2S -0.00444 0.00000 0.00000 0.01608 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.04502 0.00000 0.00000 0.05583 -0.00009 51 3S -0.02821 0.00000 0.00000 0.00226 -0.00003 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00979 0.00000 0.00000 0.00779 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00334 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00334 0.00000 57 4ZZ 0.00847 0.00000 0.00000 0.00915 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00009 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00052 54 3PZ 0.00006 -0.00032 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 B 1S 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.28477 49 2PY 0.00000 0.00000 0.00000 0.28477 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12482 51 3S -0.02516 0.09821 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08853 52 3PX 0.00000 0.04948 53 3PY 0.00000 0.00000 0.04948 54 3PZ 0.00000 0.00000 0.00000 0.00549 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00172 57 4ZZ -0.00037 0.00275 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.01324 4 3PY 0.00416 5 3PZ 0.00657 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.00643 9 3PY 0.01097 10 3PZ 0.00657 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.00643 14 3PY 0.01097 15 3PZ 0.00657 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00363 19 3PY 0.00107 20 3PZ 0.00090 21 5 H 1S 0.52246 22 2S 0.58889 23 3PX 0.00171 24 3PY 0.00299 25 3PZ 0.00090 26 6 H 1S 0.52246 27 2S 0.58889 28 3PX 0.00171 29 3PY 0.00299 30 3PZ 0.00090 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80878 35 2PZ 0.92303 36 3S 0.84750 37 3PX 0.43257 38 3PY 0.43257 39 3PZ 0.57287 40 4XX -0.01099 41 4YY -0.01099 42 4ZZ -0.01309 43 4XY 0.00459 44 4XZ 0.00812 45 4YZ 0.00812 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60232 49 2PY 0.60232 50 2PZ 0.31529 51 3S 0.33512 52 3PX 0.25532 53 3PY 0.25532 54 3PZ 0.04272 55 4XX 0.01262 56 4YY 0.01262 57 4ZZ 0.00904 58 4XY 0.00958 59 4XZ 0.00280 60 4YZ 0.00280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418971 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766726 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766726 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766726 7 N 0.338483 0.338483 0.338483 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417340 0.417340 0.417340 7 8 1 H 0.338483 -0.017535 2 H 0.338483 -0.017535 3 H 0.338483 -0.017535 4 H -0.027546 0.417340 5 H -0.027546 0.417340 6 H -0.027546 0.417340 7 N 6.475937 0.182849 8 B 0.182849 3.582059 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116966 5 H -0.116966 6 H -0.116966 7 N -0.591598 8 B 0.035675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315223 8 B -0.315223 APT charges: 1 1 H 0.180577 2 H 0.180582 3 H 0.180582 4 H -0.235396 5 H -0.235398 6 H -0.235398 7 N -0.363318 8 B 0.527767 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178422 8 B -0.178426 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5652 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3554 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5918 YYY= 0.0000 ZZZ= 18.3937 XYY= -1.5918 XXY= 0.0000 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2964 YYYY= -34.2964 ZZZZ= -106.7229 XXXY= 0.0000 XXXZ= 0.7843 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= 0.0000 YYXZ= -0.7843 ZZXY= 0.0000 N-N= 4.043494074834D+01 E-N=-2.729564487835D+02 KE= 8.236637958865D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956809 2 O -6.674654 10.799454 3 O -0.947389 1.854136 4 O -0.547839 1.347936 5 O -0.547839 1.347937 6 O -0.503768 1.216542 7 O -0.346818 1.213966 8 O -0.266990 0.723205 9 O -0.266990 0.723205 10 V 0.028116 1.063504 11 V 0.105802 1.056162 12 V 0.105802 1.056160 13 V 0.185678 1.078839 14 V 0.220633 0.666553 15 V 0.220636 0.666553 16 V 0.249556 1.207403 17 V 0.455004 1.389705 18 V 0.455004 1.389703 19 V 0.478557 1.641498 20 V 0.652936 1.724204 21 V 0.652939 1.724197 22 V 0.668622 2.060989 23 V 0.788717 2.228209 24 V 0.801332 2.818012 25 V 0.801332 2.818007 26 V 0.887373 2.302766 27 V 0.956546 2.076315 28 V 0.956546 2.076315 29 V 0.999417 2.325131 30 V 1.184979 2.115830 31 V 1.184980 2.115829 32 V 1.441472 2.589149 33 V 1.549009 2.505683 34 V 1.549010 2.505682 35 V 1.660681 2.851514 36 V 1.760697 2.729958 37 V 1.760698 2.729959 38 V 2.005153 2.906545 39 V 2.086577 2.772311 40 V 2.180919 3.442025 41 V 2.180921 3.442024 42 V 2.270283 3.109383 43 V 2.270285 3.109383 44 V 2.294349 3.614706 45 V 2.443094 3.301689 46 V 2.443095 3.301689 47 V 2.447981 3.174348 48 V 2.691514 3.490042 49 V 2.691514 3.490043 50 V 2.724474 3.721902 51 V 2.906414 3.974053 52 V 2.906414 3.974053 53 V 3.040188 4.391617 54 V 3.163380 5.630163 55 V 3.218764 4.592787 56 V 3.218764 4.592786 57 V 3.401671 5.212716 58 V 3.401673 5.212716 59 V 3.637073 7.738850 60 V 4.113343 9.217333 Total kinetic energy from orbitals= 8.236637958865D+01 Exact polarizability: 24.110 0.000 24.111 0.000 0.000 22.954 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 ******************************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 SYM Optimisation Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55199 3 H 1 px Ryd( 2p) 0.00056 2.91464 4 H 1 py Ryd( 2p) 0.00022 2.29792 5 H 1 pz Ryd( 2p) 0.00031 2.37499 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55198 8 H 2 px Ryd( 2p) 0.00031 2.45210 9 H 2 py Ryd( 2p) 0.00048 2.76046 10 H 2 pz Ryd( 2p) 0.00031 2.37499 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00031 2.45210 14 H 3 py Ryd( 2p) 0.00048 2.76046 15 H 3 pz Ryd( 2p) 0.00031 2.37499 16 H 4 S Val( 1S) 1.05827 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00029 2.90375 19 H 4 py Ryd( 2p) 0.00001 2.33161 20 H 4 pz Ryd( 2p) 0.00008 2.33620 21 H 5 S Val( 1S) 1.05827 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00008 2.47464 24 H 5 py Ryd( 2p) 0.00022 2.76071 25 H 5 pz Ryd( 2p) 0.00008 2.33620 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00008 2.47464 29 H 6 py Ryd( 2p) 0.00022 2.76071 30 H 6 pz Ryd( 2p) 0.00008 2.33620 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83675 35 N 7 px Val( 2p) 1.44429 -0.27996 36 N 7 px Ryd( 3p) 0.00046 0.76247 37 N 7 py Val( 2p) 1.44429 -0.27996 38 N 7 py Ryd( 3p) 0.00046 0.76248 39 N 7 pz Val( 2p) 1.62710 -0.30118 40 N 7 pz Ryd( 3p) 0.00337 0.79996 41 N 7 dxy Ryd( 3d) 0.00029 2.38732 42 N 7 dxz Ryd( 3d) 0.00111 2.16251 43 N 7 dyz Ryd( 3d) 0.00111 2.16250 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38732 45 N 7 dz2 Ryd( 3d) 0.00004 2.30071 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80500 49 B 8 S Ryd( 4S) 0.00001 3.57320 50 B 8 px Val( 2p) 0.95392 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44952 52 B 8 py Val( 2p) 0.95392 0.11550 53 B 8 py Ryd( 3p) 0.00097 0.44953 54 B 8 pz Val( 2p) 0.40526 0.09575 55 B 8 pz Ryd( 3p) 0.00133 0.48330 56 B 8 dxy Ryd( 3d) 0.00093 1.98434 57 B 8 dxz Ryd( 3d) 0.00008 1.70339 58 B 8 dyz Ryd( 3d) 0.00008 1.70339 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98434 60 B 8 dz2 Ryd( 3d) 0.00143 1.93878 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05879 0.00000 1.05827 0.00052 1.05879 H 5 -0.05879 0.00000 1.05827 0.00052 1.05879 H 6 -0.05879 0.00000 1.05827 0.00052 1.05879 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17048 1.99948 3.16409 0.00692 5.17048 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0049 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.8160 0.0146 0.0000 0.0000 0.3435 0.0045 0.0000 0.0199 0.0000 0.0114 -0.0021 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0049 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 0.7067 0.0126 0.3435 0.0045 -0.0098 -0.0099 0.0172 -0.0057 -0.0021 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0049 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 -0.7067 -0.0126 0.3435 0.0045 0.0098 -0.0099 -0.0172 -0.0057 -0.0021 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0162 0.0000 0.0080 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.8161 0.0070 0.0000 0.0000 -0.2260 -0.0155 0.0000 0.0040 0.0000 0.0253 -0.0157 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 -0.0140 0.0080 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.4080 -0.0035 0.7067 -0.0060 -0.2260 -0.0155 0.0219 -0.0020 -0.0035 -0.0127 -0.0157 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0081 0.0140 0.0080 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.4080 -0.0035 -0.7067 0.0060 -0.2260 -0.0155 -0.0219 -0.0020 0.0035 -0.0127 -0.0157 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.0000 0.0000 0.0000 0.0000 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0024 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.0507 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0415 0.0000 0.2941 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.1385 0.0000 -0.9448 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0207 -0.0359 0.2941 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 0.5000 0.0000 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0692 0.1199 -0.9448 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0207 0.0359 0.2941 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 -0.5000 0.0000 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0692 -0.1199 -0.9448 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0343 0.0000 0.1384 23. (0.00001) RY*( 2) H 4 s( 0.14%)p99.99( 99.86%) 24. (0.00001) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 25. (0.00001) RY*( 4) H 4 s( 1.92%)p50.95( 98.08%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0172 0.0297 0.1384 27. (0.00001) RY*( 2) H 5 s( 0.04%)p99.99( 99.96%) 28. (0.00001) RY*( 3) H 5 s( 0.11%)p99.99( 99.89%) 29. (0.00001) RY*( 4) H 5 s( 1.92%)p50.95( 98.08%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0172 -0.0297 0.1384 31. (0.00001) RY*( 2) H 6 s( 0.04%)p99.99( 99.96%) 32. (0.00001) RY*( 3) H 6 s( 0.11%)p99.99( 99.89%) 33. (0.00001) RY*( 4) H 6 s( 1.92%)p50.95( 98.08%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 -0.1535 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 0.0000 0.0000 0.0000 0.9734 0.0000 0.2205 0.0000 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0560 0.0000 0.0000 -0.2205 0.0000 0.9734 0.0000 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.31( 0.57%)d52.73( 97.58%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 0.0000 0.0000 0.0000 0.2436 0.0000 0.1269 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0000 -0.1269 0.0000 0.2436 0.0000 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0000 0.0000 0.0000 0.0000 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.2149 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 1.81%)d54.31( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.84%)d16.13( 94.16%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 53. (0.00000) RY*(10) B 8 s( 0.75%)p 6.79( 5.07%)d99.99( 94.18%) 54. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0312 0.0000 -0.0049 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.8160 0.0146 0.0000 0.0000 0.3435 0.0045 0.0000 0.0199 0.0000 0.0114 -0.0021 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 -0.0270 -0.0049 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 0.7067 0.0126 0.3435 0.0045 -0.0098 -0.0099 0.0172 -0.0057 -0.0021 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0156 0.0270 -0.0049 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.4080 -0.0073 -0.7067 -0.0126 0.3435 0.0045 0.0098 -0.0099 -0.0172 -0.0057 -0.0021 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0162 0.0000 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.8161 -0.0070 0.0000 0.0000 0.2260 0.0155 0.0000 -0.0040 0.0000 -0.0253 0.0157 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 0.0140 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.4080 0.0035 -0.7067 0.0060 0.2260 0.0155 -0.0219 0.0020 0.0035 0.0127 0.0157 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0081 -0.0140 -0.0080 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.4080 0.0035 0.7067 -0.0060 0.2260 0.0155 0.0219 0.0020 -0.0035 0.0127 0.0157 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8029 0.0434 0.0000 0.0000 0.0000 0.0000 -0.0024 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 0.0000 0.0000 0.0000 0.0000 0.9175 0.0261 0.0000 0.0000 0.0000 0.0000 0.0507 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 7 111.0 180.0 -- -- -- 67.3 0.0 1.7 2. BD ( 1) H 2 - N 7 111.0 300.0 -- -- -- 67.3 120.0 1.7 3. BD ( 1) H 3 - N 7 111.0 60.0 -- -- -- 67.3 240.0 1.7 4. BD ( 1) H 4 - B 8 75.4 0.0 -- -- -- 106.6 180.0 2.0 5. BD ( 1) H 5 - B 8 75.4 240.0 -- -- -- 106.6 60.0 2.0 6. BD ( 1) H 6 - B 8 75.4 120.0 -- -- -- 106.6 300.0 2.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 7 / 44. RY*( 1) B 8 0.52 1.22 0.023 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99648 -0.67477 60(g),44(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00119 0.71998 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15138 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.71998 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15138 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.71998 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15138 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83238 23. RY*( 2) H 4 0.00001 2.90612 24. RY*( 3) H 4 0.00001 2.33161 25. RY*( 4) H 4 0.00001 2.30137 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.47508 28. RY*( 3) H 5 0.00001 2.76265 29. RY*( 4) H 5 0.00001 2.30137 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.47508 32. RY*( 3) H 6 0.00001 2.76265 33. RY*( 4) H 6 0.00001 2.30137 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28893 36. RY*( 3) N 7 0.00032 2.28892 37. RY*( 4) N 7 0.00003 0.95482 38. RY*( 5) N 7 0.00000 3.82321 39. RY*( 6) N 7 0.00000 2.25285 40. RY*( 7) N 7 0.00000 0.76437 41. RY*( 8) N 7 0.00000 0.76437 42. RY*( 9) N 7 0.00000 2.25285 43. RY*( 10) N 7 0.00000 2.29889 44. RY*( 1) B 8 0.00100 0.54823 45. RY*( 2) B 8 0.00100 0.54823 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82441 48. RY*( 5) B 8 0.00000 3.51455 49. RY*( 6) B 8 0.00000 1.95200 50. RY*( 7) B 8 0.00000 1.63810 51. RY*( 8) B 8 0.00000 1.63078 52. RY*( 9) B 8 0.00000 1.94468 53. RY*( 10) B 8 0.00000 1.83580 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41800 56. BD*( 1) H 3 - N 7 0.00812 0.41800 57. BD*( 1) H 4 - B 8 0.00206 0.48687 58. BD*( 1) H 5 - B 8 0.00206 0.48687 59. BD*( 1) H 6 - B 8 0.00206 0.48687 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0573 -0.0499 -0.0075 21.6972 21.7073 40.5564 Low frequencies --- 266.0216 632.3607 640.1371 Diagonal vibrational polarizability: 2.5455723 2.5455849 5.0198100 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 E Frequencies -- 266.0059 632.3607 640.1369 Red. masses -- 1.0078 4.9952 1.0452 Frc consts -- 0.0420 1.1769 0.2523 IR Inten -- 0.0000 13.9883 3.5370 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.45 0.00 0.00 0.00 0.36 0.00 0.21 0.00 2 1 -0.39 -0.22 0.00 0.00 0.00 0.36 0.02 0.18 -0.51 3 1 0.39 -0.22 0.00 0.00 0.00 0.36 -0.02 0.18 0.51 4 1 0.00 0.36 0.00 -0.03 0.00 -0.29 0.00 0.15 0.00 5 1 0.32 -0.18 0.00 0.02 0.03 -0.29 -0.02 0.12 0.40 6 1 -0.32 -0.18 0.00 0.02 -0.03 -0.29 0.02 0.12 -0.40 7 7 0.00 0.00 0.00 0.00 0.00 0.36 0.00 -0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 -0.03 0.00 4 5 6 E E E Frequencies -- 640.1385 1069.4802 1069.4805 Red. masses -- 1.0452 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5394 40.5391 40.5365 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.00 0.59 0.00 0.13 0.00 0.07 0.00 -0.45 2 1 -0.20 -0.02 -0.29 0.03 0.08 -0.39 0.11 0.03 0.22 3 1 -0.20 0.02 -0.29 -0.03 0.08 0.39 0.11 -0.03 0.22 4 1 -0.11 0.00 0.46 0.00 -0.17 0.00 -0.04 0.00 0.63 5 1 -0.14 0.02 -0.23 0.06 -0.07 -0.54 -0.14 0.06 -0.32 6 1 -0.14 -0.02 -0.23 -0.06 -0.07 0.55 -0.14 -0.06 -0.31 7 7 0.05 0.00 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 8 5 0.03 0.00 0.00 0.00 0.14 0.00 0.14 0.00 0.00 7 8 9 A E E Frequencies -- 1196.7323 1203.6013 1203.6018 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9664 0.9055 0.9055 IR Inten -- 108.9917 3.4950 3.4959 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.01 0.01 4 1 -0.17 0.00 0.55 0.00 0.75 0.00 -0.13 0.00 0.28 5 1 0.09 0.15 0.55 -0.38 0.09 -0.24 0.53 -0.38 -0.14 6 1 0.09 -0.15 0.55 0.38 0.09 0.24 0.53 0.38 -0.14 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 0.00 10 11 12 A E E Frequencies -- 1330.1438 1676.6334 1676.6335 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2293 1.7482 1.7482 IR Inten -- 113.6188 27.5373 27.5372 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.53 0.00 0.75 0.00 -0.15 0.00 0.29 2 1 0.11 -0.18 0.53 0.39 0.08 0.25 0.52 0.39 -0.14 3 1 0.11 0.18 0.53 -0.39 0.08 -0.25 0.52 -0.39 -0.14 4 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 6 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 7 7 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A E E Frequencies -- 2470.3854 2530.4063 2530.4069 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2162 4.2162 IR Inten -- 67.2628 231.3381 231.3087 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 4 1 0.56 0.00 0.15 0.00 0.01 0.00 0.78 0.00 0.22 5 1 -0.28 -0.48 0.15 -0.35 -0.58 0.19 0.18 0.35 -0.11 6 1 -0.28 0.48 0.15 0.35 -0.58 -0.19 0.18 -0.35 -0.11 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 0.00 0.10 0.00 -0.10 0.00 0.00 16 17 18 A E E Frequencies -- 3462.5211 3579.3913 3579.3918 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2545 8.2437 8.2438 IR Inten -- 2.5085 27.9211 27.9212 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.00 0.18 0.76 0.00 0.28 0.00 -0.02 0.00 2 1 -0.27 0.47 0.18 0.18 -0.34 -0.14 -0.34 0.57 0.25 3 1 -0.27 -0.47 0.18 0.18 0.34 -0.14 0.34 0.57 -0.25 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 7 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 -0.08 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56487 103.13249 103.13249 X 0.00000 -0.28708 0.95791 Y 0.00000 0.95791 0.28708 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52592 0.83983 0.83983 Rotational constants (GHZ): 73.46839 17.49925 17.49925 Zero-point vibrational energy 183970.4 (Joules/Mol) 43.96998 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.72 909.82 921.01 921.02 1538.74 (Kelvin) 1538.74 1721.83 1731.71 1731.71 1913.78 2412.30 2412.30 3554.33 3640.69 3640.69 4981.79 5149.94 5149.94 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.047612 Sum of electronic and zero-point Energies= -83.154620 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 57.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.602 6.040 3.091 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.125944D-21 -21.899822 -50.426204 Total V=0 0.213974D+11 10.330362 23.786536 Vib (Bot) 0.959746D-32 -32.017843 -73.723809 Vib (Bot) 1 0.728001D+00 -0.137868 -0.317452 Vib (V=0) 0.163057D+01 0.212340 0.488932 Vib (V=0) 1 0.138317D+01 0.140875 0.324377 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192876D+04 3.285278 7.564632 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000358 -0.000102504 -0.000059405 2 1 0.000088745 0.000050884 -0.000059208 3 1 -0.000088387 0.000051505 -0.000059208 4 1 0.000001347 0.000114068 0.000044765 5 1 0.000097761 -0.000058183 0.000044720 6 1 -0.000099108 -0.000055851 0.000044720 7 7 0.000000000 0.000000032 0.000086128 8 5 0.000000000 0.000000049 -0.000042513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114068 RMS 0.000063280 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 0.01764 0.01764 0.04248 0.05834 Eigenvalues --- 0.05834 0.08909 0.08909 0.12363 0.14028 Eigenvalues --- 0.14028 0.19822 0.30436 0.50811 0.50811 Eigenvalues --- 0.61184 0.94698 0.94698 Angle between quadratic step and forces= 49.51 degrees. ClnCor: largest displacement from symmetrization is 4.55D-06 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 7. TrRot= 0.000000 0.000000 0.000009 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00016 0.00016 0.00016 Y1 1.79667 -0.00010 0.00000 -0.00014 -0.00014 1.79654 Z1 2.07265 -0.00006 0.00000 -0.00063 -0.00062 2.07203 X2 -1.55596 0.00009 0.00000 0.00004 0.00004 -1.55593 Y2 -0.89834 0.00005 0.00000 0.00021 0.00021 -0.89813 Z2 2.07265 -0.00006 0.00000 -0.00063 -0.00062 2.07203 X3 1.55596 -0.00009 0.00000 -0.00020 -0.00020 1.55577 Y3 -0.89834 0.00005 0.00000 -0.00007 -0.00007 -0.89841 Z3 2.07265 -0.00006 0.00000 -0.00063 -0.00062 2.07203 X4 0.00000 0.00000 0.00000 0.00013 0.00013 0.00013 Y4 -2.21284 0.00011 0.00000 0.00047 0.00047 -2.21237 Z4 -2.34656 0.00004 0.00000 0.00057 0.00058 -2.34598 X5 -1.91638 0.00010 0.00000 0.00034 0.00034 -1.91604 Y5 1.10642 -0.00006 0.00000 -0.00035 -0.00035 1.10607 Z5 -2.34656 0.00004 0.00000 0.00057 0.00058 -2.34598 X6 1.91638 -0.00010 0.00000 -0.00047 -0.00047 1.91591 Y6 1.10642 -0.00006 0.00000 -0.00012 -0.00012 1.10630 Z6 -2.34656 0.00004 0.00000 0.00057 0.00058 -2.34598 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 1.38189 0.00009 0.00000 -0.00021 -0.00021 1.38169 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -1.77030 -0.00004 0.00000 0.00033 0.00034 -1.76996 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-1.788836D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RB3LYP|6-31G(d,p)|B1H6N1|AA12116|1 7-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ||NH3BH3 SYM Optimisation||0,1|H,0.,0.950758,1.0968|H,-0.8233805327,-0 .4753789167,1.0968|H,0.8233805327,-0.4753789167,1.0968|H,0.,-1.170987, -1.241747|H,-1.0141045376,0.5854935833,-1.241747|H,1.0141045376,0.5854 935833,-1.241747|N,0.,0.0000000556,0.731265|B,0.,0.0000000556,-0.93680 3||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246903|RMSD=5.597e-009|R MSF=6.328e-005|ZeroPoint=0.0700706|Thermal=0.0739099|Dipole=0.,0.,2.18 94994|DipoleDeriv=0.2038045,-0.0000011,0.0000012,0.0000001,0.1719053,- 0.0372326,-0.0000056,-0.060566,0.1660226,0.1798796,-0.0138117,0.032242 ,-0.0138105,0.1958306,0.0186155,0.0524447,0.0302732,0.1660347,0.179880 5,0.013811,-0.0322431,0.0138122,0.1958297,0.0186135,-0.0524391,0.03028 28,0.1660347,-0.1045702,-0.0000049,-0.0000103,0.0000064,-0.4051307,-0. 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Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 13:18:28 2018.