Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12940. 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 21-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xyk17\Desktop\3rdyearlab\XYK17_newbh3nh3_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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; ------------------------ bh3nh3 frequency and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95084 1.097 H -0.82345 -0.47542 1.097 H 0.82345 -0.47542 1.097 H 0. -1.17111 -1.24187 H -1.01421 0.58556 -1.24187 H 1.01421 0.58556 -1.24187 N 0. 0. 0.73131 B 0. 0. -0.93691 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 0.950840 1.096998 2 1 0 -0.823452 -0.475420 1.096998 3 1 0 0.823452 -0.475420 1.096998 4 1 0 0.000000 -1.171113 -1.241867 5 1 0 -1.014214 0.585557 -1.241867 6 1 0 1.014214 0.585557 -1.241867 7 7 0 0.000000 0.000000 0.731309 8 5 0 0.000000 0.000000 -0.936912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646903 0.000000 3 H 1.646903 1.646904 0.000000 4 H 3.158002 2.575335 2.575335 0.000000 5 H 2.575335 2.575335 3.158002 2.028428 0.000000 6 H 2.575335 3.158002 2.575335 2.028428 2.028428 7 N 1.018737 1.018737 1.018737 2.294543 2.294544 8 B 2.245192 2.245192 2.245192 1.210167 1.210167 6 7 8 6 H 0.000000 7 N 2.294544 0.000000 8 B 1.210167 1.668221 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 0.950840 0.000000 1.096998 2 1 0 -0.475420 0.823452 1.096998 3 1 0 -0.475420 -0.823452 1.096998 4 1 0 -1.171113 0.000000 -1.241867 5 1 0 0.585557 1.014214 -1.241867 6 1 0 0.585557 -1.014214 -1.241867 7 7 0 0.000000 0.000000 0.731309 8 5 0 0.000000 0.000000 -0.936912 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4538252 17.4955936 17.4955936 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 40.4305215141 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=2589679. 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) = -83.2246886564 A.U. after 11 cycles NFock= 11 Conv=0.41D-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=2559269. 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 7.33D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.70D-09 3.39D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.74D-12 6.93D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.49D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.73 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 -- -14.41346 -6.67471 -0.94733 -0.54778 -0.54778 Alpha occ. eigenvalues -- -0.50374 -0.34681 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02808 0.10576 0.10576 0.18563 0.22060 Alpha virt. eigenvalues -- 0.22060 0.24950 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65296 0.65296 0.66864 0.78862 0.80126 Alpha virt. eigenvalues -- 0.80126 0.88731 0.95650 0.95650 0.99930 Alpha virt. eigenvalues -- 1.18500 1.18500 1.44139 1.54893 1.54893 Alpha virt. eigenvalues -- 1.66051 1.76054 1.76054 2.00512 2.08657 Alpha virt. eigenvalues -- 2.18075 2.18075 2.27014 2.27014 2.29423 Alpha virt. eigenvalues -- 2.44294 2.44294 2.44787 2.69126 2.69126 Alpha virt. eigenvalues -- 2.72444 2.90609 2.90609 3.03989 3.16301 Alpha virt. eigenvalues -- 3.21858 3.21858 3.40146 3.40146 3.63710 Alpha virt. eigenvalues -- 4.11317 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41346 -6.67471 -0.94733 -0.54778 -0.54778 1 1 H 1S 0.00022 0.00012 0.13828 0.00000 0.27402 2 2S -0.00040 0.00134 0.01202 0.00000 0.15463 3 3PX 0.00008 -0.00013 -0.01846 0.00000 -0.00935 4 3PY 0.00000 0.00000 0.00000 0.01217 0.00000 5 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 6 2 H 1S 0.00022 0.00012 0.13828 0.23731 -0.13701 7 2S -0.00040 0.00134 0.01202 0.13391 -0.07732 8 3PX -0.00004 0.00007 0.00923 0.00932 0.00679 9 3PY 0.00007 -0.00011 -0.01599 -0.00397 0.00932 10 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 11 3 H 1S 0.00022 0.00012 0.13828 -0.23731 -0.13701 12 2S -0.00040 0.00134 0.01202 -0.13391 -0.07732 13 3PX -0.00004 0.00007 0.00923 -0.00932 0.00679 14 3PY -0.00007 0.00011 0.01599 -0.00397 -0.00932 15 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 16 4 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02018 17 2S 0.00008 0.00506 0.00792 0.00000 -0.01935 18 3PX 0.00001 0.00030 0.00134 0.00000 -0.00044 19 3PY 0.00000 0.00000 0.00000 0.00091 0.00000 20 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 21 5 H 1S 0.00004 -0.00063 0.00783 0.01748 0.01009 22 2S 0.00008 0.00506 0.00792 0.01676 0.00967 23 3PX -0.00001 -0.00015 -0.00067 -0.00059 0.00057 24 3PY -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 25 3PZ -0.00002 0.00009 0.00083 0.00052 0.00030 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01748 0.01009 27 2S 0.00008 0.00506 0.00792 -0.01676 0.00967 28 3PX -0.00001 -0.00015 -0.00067 0.00059 0.00057 29 3PY 0.00001 0.00026 0.00116 -0.00011 0.00059 30 3PZ -0.00002 0.00009 0.00083 -0.00052 0.00030 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42802 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.49481 34 2PY 0.00000 0.00000 0.00000 0.49481 0.00000 35 2PZ 0.00085 0.00036 0.06396 0.00000 0.00000 36 3S 0.00450 0.00153 0.43485 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.25312 38 3PY 0.00000 0.00000 0.00000 0.25312 0.00000 39 3PZ -0.00033 -0.00170 0.02087 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00879 0.00000 0.01242 41 4YY -0.00828 -0.00020 -0.00879 0.00000 -0.01242 42 4ZZ -0.00847 -0.00058 -0.00781 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01946 45 4YZ 0.00000 0.00000 0.00000 0.01946 0.00000 46 8 B 1S -0.00001 0.99298 -0.02703 0.00000 0.00000 47 2S -0.00017 0.05630 0.03783 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.04741 49 2PY 0.00000 0.00000 0.00000 0.04741 0.00000 50 2PZ 0.00021 0.00146 0.04151 0.00000 0.00000 51 3S -0.00073 -0.02599 -0.01979 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.00181 53 3PY 0.00000 0.00000 0.00000 -0.00181 0.00000 54 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00343 0.00000 -0.00079 56 4YY 0.00000 -0.00921 -0.00343 0.00000 0.00079 57 4ZZ 0.00046 -0.00924 0.01343 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00729 60 4YZ 0.00000 0.00000 0.00000 0.00729 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.50374 -0.34681 -0.26699 -0.26699 0.02808 1 1 H 1S 0.06601 0.04113 0.00000 -0.06624 -0.06486 2 2S 0.03296 0.06125 0.00000 -0.06972 -0.84294 3 3PX -0.00612 -0.00294 0.00000 0.00110 -0.01190 4 3PY 0.00000 0.00000 -0.00172 0.00000 0.00000 5 3PZ 0.00819 0.00995 0.00000 -0.00226 -0.00242 6 2 H 1S 0.06601 0.04113 -0.05737 0.03312 -0.06486 7 2S 0.03296 0.06125 -0.06038 0.03486 -0.84294 8 3PX 0.00306 0.00147 -0.00122 -0.00102 0.00595 9 3PY -0.00530 -0.00254 0.00039 -0.00122 -0.01031 10 3PZ 0.00819 0.00995 -0.00196 0.00113 -0.00242 11 3 H 1S 0.06601 0.04113 0.05737 0.03312 -0.06486 12 2S 0.03296 0.06125 0.06038 0.03486 -0.84294 13 3PX 0.00306 0.00147 0.00122 -0.00102 0.00595 14 3PY 0.00530 0.00254 0.00039 0.00122 0.01031 15 3PZ 0.00819 0.00995 0.00196 0.00113 -0.00242 16 4 H 1S -0.10019 0.13724 0.00000 -0.27186 0.01760 17 2S -0.07595 0.14667 0.00000 -0.31813 -0.10487 18 3PX -0.00732 0.00599 0.00000 -0.00558 0.00167 19 3PY 0.00000 0.00000 0.00542 0.00000 0.00000 20 3PZ -0.00295 -0.00065 0.00000 -0.00495 -0.00460 21 5 H 1S -0.10019 0.13724 0.23544 0.13593 0.01760 22 2S -0.07595 0.14667 0.27551 0.15906 -0.10487 23 3PX 0.00366 -0.00299 -0.00477 0.00267 -0.00083 24 3PY 0.00634 -0.00518 -0.00283 -0.00477 -0.00144 25 3PZ -0.00295 -0.00065 0.00429 0.00247 -0.00460 26 6 H 1S -0.10019 0.13724 -0.23544 0.13593 0.01760 27 2S -0.07595 0.14667 -0.27551 0.15906 -0.10487 28 3PX 0.00366 -0.00299 0.00477 0.00267 -0.00083 29 3PY -0.00634 0.00518 -0.00283 0.00477 0.00144 30 3PZ -0.00295 -0.00065 -0.00429 0.00247 -0.00460 31 7 N 1S 0.01265 0.05034 0.00000 0.00000 -0.13142 32 2S -0.02584 -0.12069 0.00000 0.00000 0.19940 33 2PX 0.00000 0.00000 0.00000 -0.07186 0.00000 34 2PY 0.00000 0.00000 -0.07186 0.00000 0.00000 35 2PZ 0.39113 0.38005 0.00000 0.00000 0.16057 36 3S -0.05284 -0.22901 0.00000 0.00000 1.77293 37 3PX 0.00000 0.00000 0.00000 -0.02331 0.00000 38 3PY 0.00000 0.00000 -0.02331 0.00000 0.00000 39 3PZ 0.24651 0.25604 0.00000 0.00000 0.30140 40 4XX 0.00144 -0.00033 0.00000 -0.00554 -0.04113 41 4YY 0.00144 -0.00033 0.00000 0.00554 -0.04113 42 4ZZ -0.00291 0.01055 0.00000 0.00000 -0.02853 43 4XY 0.00000 0.00000 0.00639 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.01586 0.00000 45 4YZ 0.00000 0.00000 -0.01586 0.00000 0.00000 46 8 B 1S 0.16042 -0.09551 0.00000 0.00000 -0.01376 47 2S -0.24181 0.16418 0.00000 0.00000 0.01915 48 2PX 0.00000 0.00000 0.00000 0.37433 0.00000 49 2PY 0.00000 0.00000 0.37433 0.00000 0.00000 50 2PZ -0.07407 -0.23490 0.00000 0.00000 -0.11814 51 3S -0.15368 0.14004 0.00000 0.00000 0.21131 52 3PX 0.00000 0.00000 0.00000 0.15727 0.00000 53 3PY 0.00000 0.00000 0.15727 0.00000 0.00000 54 3PZ -0.01272 -0.04996 0.00000 0.00000 -0.22366 55 4XX 0.00312 0.01772 0.00000 -0.02099 -0.00123 56 4YY 0.00312 0.01772 0.00000 0.02099 -0.00123 57 4ZZ -0.01028 -0.03163 0.00000 0.00000 -0.00569 58 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00596 0.00000 60 4YZ 0.00000 0.00000 -0.00596 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10576 0.10576 0.18563 0.22060 0.22060 1 1 H 1S 0.00000 0.13881 -0.04231 0.00000 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0.00033 0.00098 0.00008 48 2PX 0.01951 0.02099 0.00007 0.00066 0.00010 49 2PY 0.05853 0.06298 0.00066 0.00037 0.00031 50 2PZ 0.00485 0.00519 0.00004 0.00013 0.00009 51 3S 0.02295 0.04357 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 0.39929 33 2PX 0.00000 0.00000 0.50001 34 2PY 0.00000 0.00000 0.00000 0.50001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60302 36 3S -0.03327 0.33391 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 0.00728 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 0.01635 0.00000 0.00000 0.04448 51 3S 0.00059 -0.00895 0.00000 0.00000 0.00206 52 3PX 0.00000 0.00000 -0.00274 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00274 0.00000 54 3PZ -0.00015 0.00188 0.00000 0.00000 0.00657 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 0.00060 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00060 0.00000 36 37 38 39 40 36 3S 0.48870 37 3PX 0.00000 0.12923 38 3PY 0.00000 0.00000 0.12923 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 -0.00443 0.00000 0.00000 0.01607 -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 0.05582 -0.00009 51 3S -0.02822 0.00000 0.00000 0.00225 -0.00003 52 3PX 0.00000 -0.00345 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00345 0.00000 0.00000 54 3PZ 0.00979 0.00000 0.00000 0.00779 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00333 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00333 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 0.00051 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00051 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 0.18006 48 2PX 0.00000 0.00000 0.28475 49 2PY 0.00000 0.00000 0.00000 0.28475 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12477 51 3S -0.02516 0.09824 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07332 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07332 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 0.08859 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 -0.00363 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 0.00274 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 0.50797 2 2S 0.16579 3 3PX 0.01323 4 3PY 0.00416 5 3PZ 0.00657 6 2 H 1S 0.50797 7 2S 0.16579 8 3PX 0.00643 9 3PY 0.01097 10 3PZ 0.00657 11 3 H 1S 0.50797 12 2S 0.16579 13 3PX 0.00643 14 3PY 0.01097 15 3PZ 0.00657 16 4 H 1S 0.52243 17 2S 0.58893 18 3PX 0.00363 19 3PY 0.00107 20 3PZ 0.00090 21 5 H 1S 0.52243 22 2S 0.58893 23 3PX 0.00171 24 3PY 0.00299 25 3PZ 0.00090 26 6 H 1S 0.52243 27 2S 0.58893 28 3PX 0.00171 29 3PY 0.00299 30 3PZ 0.00090 31 7 N 1S 1.99170 32 2S 0.78807 33 2PX 0.80871 34 2PY 0.80871 35 2PZ 0.92297 36 3S 0.84762 37 3PX 0.43261 38 3PY 0.43261 39 3PZ 0.57290 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 0.51484 48 2PX 0.60226 49 2PY 0.60226 50 2PZ 0.31520 51 3S 0.33526 52 3PX 0.25532 53 3PY 0.25532 54 3PZ 0.04273 55 4XX 0.01262 56 4YY 0.01262 57 4ZZ 0.00903 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 0.419015 -0.021359 -0.021359 0.003397 -0.001438 -0.001438 2 H -0.021359 0.419015 -0.021359 -0.001438 -0.001438 0.003397 3 H -0.021359 -0.021359 0.419015 -0.001438 0.003397 -0.001438 4 H 0.003397 -0.001438 -0.001438 0.766732 -0.020039 -0.020039 5 H -0.001438 -0.001438 0.003397 -0.020039 0.766732 -0.020039 6 H -0.001438 0.003397 -0.001438 -0.020039 -0.020039 0.766732 7 N 0.338440 0.338440 0.338440 -0.027535 -0.027535 -0.027535 8 B -0.017527 -0.017527 -0.017527 0.417324 0.417324 0.417324 7 8 1 H 0.338440 -0.017527 2 H 0.338440 -0.017527 3 H 0.338440 -0.017527 4 H -0.027535 0.417324 5 H -0.027535 0.417324 6 H -0.027535 0.417324 7 N 6.476158 0.182788 8 B 0.182788 3.582067 Mulliken charges: 1 1 H 0.302268 2 H 0.302268 3 H 0.302268 4 H -0.116965 5 H -0.116965 6 H -0.116965 7 N -0.591662 8 B 0.035753 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315141 8 B -0.315141 APT charges: 1 1 H 0.180522 2 H 0.180521 3 H 0.180521 4 H -0.235409 5 H -0.235411 6 H -0.235411 7 N -0.363193 8 B 0.527863 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178372 8 B -0.178368 Electronic spatial extent (au): = 117.9723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5655 Tot= 5.5655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5759 YY= -15.5759 ZZ= -16.1077 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1773 YY= 0.1773 ZZ= -0.3545 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5921 YYY= 0.0000 ZZZ= 18.3979 XYY= -1.5921 XXY= 0.0000 XXZ= 8.1100 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1100 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3026 YYYY= -34.3026 ZZZZ= -106.7448 XXXY= 0.0000 XXXZ= 0.7848 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4342 XXZZ= -23.5278 YYZZ= -23.5278 XXYZ= 0.0000 YYXZ= -0.7848 ZZXY= 0.0000 N-N= 4.043052151406D+01 E-N=-2.729469457255D+02 KE= 8.236528364150D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413463 21.956820 2 O -6.674710 10.799467 3 O -0.947329 1.854068 4 O -0.547778 1.347826 5 O -0.547778 1.347826 6 O -0.503744 1.216435 7 O -0.346814 1.213943 8 O -0.266986 0.723128 9 O -0.266986 0.723128 10 V 0.028077 1.063615 11 V 0.105758 1.056344 12 V 0.105758 1.056345 13 V 0.185633 1.078941 14 V 0.220602 0.666568 15 V 0.220602 0.666568 16 V 0.249499 1.207486 17 V 0.455006 1.389767 18 V 0.455006 1.389767 19 V 0.478548 1.641460 20 V 0.652965 1.724174 21 V 0.652965 1.724174 22 V 0.668641 2.060841 23 V 0.788624 2.228522 24 V 0.801264 2.817925 25 V 0.801265 2.817925 26 V 0.887309 2.302362 27 V 0.956501 2.076298 28 V 0.956501 2.076298 29 V 0.999296 2.324768 30 V 1.185005 2.115822 31 V 1.185005 2.115822 32 V 1.441385 2.589104 33 V 1.548933 2.505567 34 V 1.548933 2.505567 35 V 1.660514 2.851189 36 V 1.760538 2.729735 37 V 1.760538 2.729735 38 V 2.005115 2.906451 39 V 2.086568 2.772282 40 V 2.180753 3.441967 41 V 2.180753 3.441967 42 V 2.270137 3.109215 43 V 2.270137 3.109215 44 V 2.294233 3.614492 45 V 2.442940 3.301359 46 V 2.442940 3.301359 47 V 2.447865 3.174129 48 V 2.691256 3.489667 49 V 2.691256 3.489667 50 V 2.724444 3.721809 51 V 2.906095 3.973704 52 V 2.906095 3.973704 53 V 3.039892 4.391902 54 V 3.163013 5.628617 55 V 3.218581 4.592028 56 V 3.218581 4.592028 57 V 3.401463 5.212085 58 V 3.401464 5.212085 59 V 3.637100 7.738509 60 V 4.113171 9.217637 Total kinetic energy from orbitals= 8.236528364150D+01 Exact polarizability: 24.115 0.000 24.115 0.000 0.000 22.959 Approx polarizability: 31.251 0.000 31.251 0.000 0.000 26.349 ******************************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: bh3nh3 frequency and MOs Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56148 0.09964 2 H 1 S Ryd( 2S) 0.00110 0.55204 3 H 1 px Ryd( 2p) 0.00056 2.91432 4 H 1 py Ryd( 2p) 0.00022 2.29778 5 H 1 pz Ryd( 2p) 0.00031 2.37491 6 H 2 S Val( 1S) 0.56148 0.09964 7 H 2 S Ryd( 2S) 0.00110 0.55204 8 H 2 px Ryd( 2p) 0.00031 2.45191 9 H 2 py Ryd( 2p) 0.00048 2.76019 10 H 2 pz Ryd( 2p) 0.00031 2.37491 11 H 3 S Val( 1S) 0.56148 0.09964 12 H 3 S Ryd( 2S) 0.00110 0.55204 13 H 3 px Ryd( 2p) 0.00031 2.45191 14 H 3 py Ryd( 2p) 0.00048 2.76019 15 H 3 pz Ryd( 2p) 0.00031 2.37491 16 H 4 S Val( 1S) 1.05827 0.04381 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00029 2.90356 19 H 4 py Ryd( 2p) 0.00001 2.33152 20 H 4 pz Ryd( 2p) 0.00008 2.33611 21 H 5 S Val( 1S) 1.05827 0.04381 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00008 2.47453 24 H 5 py Ryd( 2p) 0.00022 2.76055 25 H 5 pz Ryd( 2p) 0.00008 2.33611 26 H 6 S Val( 1S) 1.05827 0.04381 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00008 2.47453 29 H 6 py Ryd( 2p) 0.00022 2.76055 30 H 6 pz Ryd( 2p) 0.00008 2.33611 31 N 7 S Cor( 1S) 1.99973 -14.26094 32 N 7 S Val( 2S) 1.43861 -0.67194 33 N 7 S Ryd( 3S) 0.00104 1.39015 34 N 7 S Ryd( 4S) 0.00000 3.83664 35 N 7 px Val( 2p) 1.44430 -0.27998 36 N 7 px Ryd( 3p) 0.00046 0.76251 37 N 7 py Val( 2p) 1.44430 -0.27998 38 N 7 py Ryd( 3p) 0.00046 0.76251 39 N 7 pz Val( 2p) 1.62710 -0.30119 40 N 7 pz Ryd( 3p) 0.00337 0.80000 41 N 7 dxy Ryd( 3d) 0.00029 2.38702 42 N 7 dxz Ryd( 3d) 0.00112 2.16249 43 N 7 dyz Ryd( 3d) 0.00112 2.16249 44 N 7 dx2y2 Ryd( 3d) 0.00029 2.38702 45 N 7 dz2 Ryd( 3d) 0.00004 2.30048 46 B 8 S Cor( 1S) 1.99948 -6.58911 47 B 8 S Val( 2S) 0.85108 0.04266 48 B 8 S Ryd( 3S) 0.00019 0.80500 49 B 8 S Ryd( 4S) 0.00001 3.57322 50 B 8 px Val( 2p) 0.95387 0.11545 51 B 8 px Ryd( 3p) 0.00097 0.44955 52 B 8 py Val( 2p) 0.95387 0.11545 53 B 8 py Ryd( 3p) 0.00097 0.44955 54 B 8 pz Val( 2p) 0.40517 0.09571 55 B 8 pz Ryd( 3p) 0.00133 0.48329 56 B 8 dxy Ryd( 3d) 0.00093 1.98415 57 B 8 dxz Ryd( 3d) 0.00008 1.70324 58 B 8 dyz Ryd( 3d) 0.00008 1.70324 59 B 8 dx2y2 Ryd( 3d) 0.00093 1.98415 60 B 8 dz2 Ryd( 3d) 0.00143 1.93865 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43633 0.00000 0.56148 0.00219 0.56367 H 2 0.43633 0.00000 0.56148 0.00219 0.56367 H 3 0.43633 0.00000 0.56148 0.00219 0.56367 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 -0.96222 1.99973 5.95430 0.00818 7.96222 B 8 -0.17040 1.99948 3.16400 0.00692 5.17040 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97677 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% 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 17.95500 0.04500 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95579 ( 99.684% of 14) ================== ============================ Total Lewis 17.95500 ( 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 0.04500 ( 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( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -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( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -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( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -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( 35.35%)p 1.83( 64.65%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0160 -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 -0.0002 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 -0.0414 0.0000 0.2940 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%)p10.34( 91.18%) 0.0002 0.2969 0.1384 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 0.2940 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%)p10.34( 91.18%) 0.0002 0.2969 -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 0.2940 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%)p10.34( 91.18%) 0.0002 0.2969 -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 -0.0342 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%)p50.98( 98.08%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0171 0.0296 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%)p50.98( 98.08%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0171 -0.0296 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%)p50.98( 98.08%) 34. (0.00048) RY*( 1) N 7 s( 59.92%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7732 -0.0317 0.0000 0.0000 0.0000 0.0000 0.0350 0.6132 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 -0.0561 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 -0.0561 0.0000 0.0000 -0.2205 0.0000 0.9734 0.0000 0.0000 37. (0.00003) RY*( 4) N 7 s( 38.62%)p 1.59( 61.32%)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%)d52.76( 97.58%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 0.0000 0.0000 0.0000 0.2435 0.0000 0.1269 0.0000 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0000 -0.1269 0.0000 0.2435 0.0000 0.0000 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.84( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1223 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%)d54.32( 98.19%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.03%)d15.59( 93.97%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 5.83%)d16.15( 94.17%) 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( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -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( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -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( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -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( 35.35%)p 1.83( 64.65%)d 0.00( 0.00%) 0.0001 0.5943 0.0160 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 0.0002 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 0.80 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.80 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 0.034 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.034 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.034 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 -0.67470 60(g),44(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67470 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67470 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33979 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33979 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33979 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59795 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26082 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58917 60(g) 10. RY*( 1) H 1 0.00119 0.71993 11. RY*( 2) H 1 0.00022 2.29778 12. RY*( 3) H 1 0.00021 2.15144 13. RY*( 4) H 1 0.00001 2.95977 14. RY*( 1) H 2 0.00119 0.71993 15. RY*( 2) H 2 0.00022 2.29778 16. RY*( 3) H 2 0.00021 2.15144 17. RY*( 4) H 2 0.00001 2.95977 18. RY*( 1) H 3 0.00119 0.71993 19. RY*( 2) H 3 0.00022 2.29778 20. RY*( 3) H 3 0.00021 2.15144 21. RY*( 4) H 3 0.00001 2.95977 22. RY*( 1) H 4 0.00014 0.83237 23. RY*( 2) H 4 0.00001 2.90592 24. RY*( 3) H 4 0.00001 2.33152 25. RY*( 4) H 4 0.00001 2.30131 26. RY*( 1) H 5 0.00014 0.83237 27. RY*( 2) H 5 0.00001 2.47497 28. RY*( 3) H 5 0.00001 2.76248 29. RY*( 4) H 5 0.00001 2.30131 30. RY*( 1) H 6 0.00014 0.83237 31. RY*( 2) H 6 0.00001 2.47497 32. RY*( 3) H 6 0.00001 2.76248 33. RY*( 4) H 6 0.00001 2.30131 34. RY*( 1) N 7 0.00048 1.25764 35. RY*( 2) N 7 0.00032 2.28892 36. RY*( 3) N 7 0.00032 2.28892 37. RY*( 4) N 7 0.00003 0.95480 38. RY*( 5) N 7 0.00000 3.82318 39. RY*( 6) N 7 0.00000 2.25254 40. RY*( 7) N 7 0.00000 0.76441 41. RY*( 8) N 7 0.00000 0.76441 42. RY*( 9) N 7 0.00000 2.25254 43. RY*( 10) N 7 0.00000 2.29867 44. RY*( 1) B 8 0.00100 0.54815 45. RY*( 2) B 8 0.00100 0.54815 46. RY*( 3) B 8 0.00067 0.60720 47. RY*( 4) B 8 0.00002 0.82443 48. RY*( 5) B 8 0.00000 3.51461 49. RY*( 6) B 8 0.00000 1.95181 50. RY*( 7) B 8 0.00000 1.63804 51. RY*( 8) B 8 0.00000 1.63073 52. RY*( 9) B 8 0.00000 1.94451 53. RY*( 10) B 8 0.00000 1.83568 54. BD*( 1) H 1 - N 7 0.00812 0.41777 55. BD*( 1) H 2 - N 7 0.00812 0.41777 56. BD*( 1) H 3 - N 7 0.00812 0.41777 57. BD*( 1) H 4 - B 8 0.00206 0.48672 58. BD*( 1) H 5 - B 8 0.00206 0.48672 59. BD*( 1) H 6 - B 8 0.00206 0.48672 60. BD*( 1) N 7 - B 8 0.00526 0.26742 ------------------------------- Total Lewis 17.95500 ( 99.7500%) 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 --- -0.0197 -0.0023 0.0009 21.7711 21.7729 48.1543 Low frequencies --- 267.7721 631.8557 640.1246 Diagonal vibrational polarizability: 2.5464749 2.5464719 5.0246896 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 -- 267.7679 631.8557 640.1245 Red. masses -- 1.0078 5.0005 1.0452 Frc consts -- 0.0426 1.1762 0.2523 IR Inten -- 0.0000 14.0392 3.5432 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 -- 640.1247 1069.5266 1069.5268 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5439 40.5144 40.5136 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 -0.55 -0.14 0.06 -0.31 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 -- 1196.5901 1203.8767 1203.8767 Red. masses -- 1.1452 1.0610 1.0610 Frc consts -- 0.9661 0.9060 0.9060 IR Inten -- 109.0848 3.5116 3.5118 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 -- 1329.9082 1676.4106 1676.4106 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2288 1.7478 1.7478 IR Inten -- 113.4307 27.5374 27.5378 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.53 -0.15 0.00 0.29 0.00 0.75 0.00 2 1 0.11 -0.18 0.53 0.52 0.39 -0.14 0.39 0.08 0.25 3 1 0.11 0.18 0.53 0.52 -0.39 -0.14 -0.39 0.08 -0.25 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 5 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 7 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A E E Frequencies -- 2469.5886 2529.4633 2529.4637 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6717 4.2131 4.2131 IR Inten -- 67.2139 231.3609 231.3549 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 0.02 0.00 0.78 0.00 0.21 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 -- 3461.2184 3578.0569 3578.0570 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2491 8.2376 8.2376 IR Inten -- 2.5006 27.8800 27.8805 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 -- 24.56974 103.15404 103.15404 X 0.00000 0.95791 -0.28708 Y 0.00000 0.28708 0.95791 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52522 0.83966 0.83966 Rotational constants (GHZ): 73.45383 17.49559 17.49559 Zero-point vibrational energy 183936.9 (Joules/Mol) 43.96197 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 385.26 909.10 921.00 921.00 1538.81 (Kelvin) 1538.81 1721.62 1732.11 1732.11 1913.44 2411.98 2411.98 3553.18 3639.33 3639.33 4979.92 5148.02 5148.02 Zero-point correction= 0.070058 (Hartree/Particle) Thermal correction to Energy= 0.073895 Thermal correction to Enthalpy= 0.074839 Thermal correction to Gibbs Free Energy= 0.047602 Sum of electronic and zero-point Energies= -83.154631 Sum of electronic and thermal Energies= -83.150794 Sum of electronic and thermal Enthalpies= -83.149849 Sum of electronic and thermal Free Energies= -83.177087 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.370 12.000 57.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.014 Vibrational 44.592 6.038 3.080 Vibration 1 0.673 1.732 1.611 Q Log10(Q) Ln(Q) Total Bot 0.127301D-21 -21.895170 -50.415491 Total V=0 0.213374D+11 10.329141 23.783727 Vib (Bot) 0.969785D-32 -32.013325 -73.713404 Vib (Bot) 1 0.722569D+00 -0.141121 -0.324943 Vib (V=0) 0.162550D+01 0.210986 0.485814 Vib (V=0) 1 0.137870D+01 0.139468 0.321138 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192935D+04 3.285412 7.564940 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000041 -0.000195633 -0.000099920 2 1 0.000169399 0.000097849 -0.000099915 3 1 -0.000169440 0.000097779 -0.000099915 4 1 0.000000148 0.000169089 0.000056784 5 1 0.000146359 -0.000084668 0.000056778 6 1 -0.000146507 -0.000084412 0.000056778 7 7 0.000000000 0.000000000 0.000155295 8 5 0.000000000 -0.000000004 -0.000025885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195633 RMS 0.000105078 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 --- 0.00273 0.01764 0.01764 0.04246 0.05836 Eigenvalues --- 0.05836 0.08909 0.08909 0.12359 0.14026 Eigenvalues --- 0.14026 0.19803 0.30402 0.50777 0.50777 Eigenvalues --- 0.61134 0.94630 0.94630 Angle between quadratic step and forces= 48.01 degrees. ClnCor: largest displacement from symmetrization is 9.88D-08 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 6. TrRot= 0.000000 0.000000 0.000031 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 0.00004 0.00004 0.00004 Y1 1.79683 -0.00020 0.00000 -0.00031 -0.00031 1.79652 Z1 2.07303 -0.00010 0.00000 -0.00094 -0.00091 2.07212 X2 -1.55610 0.00017 0.00000 0.00025 0.00025 -1.55585 Y2 -0.89841 0.00010 0.00000 0.00019 0.00019 -0.89823 Z2 2.07303 -0.00010 0.00000 -0.00094 -0.00091 2.07212 X3 1.55610 -0.00017 0.00000 -0.00029 -0.00029 1.55581 Y3 -0.89841 0.00010 0.00000 0.00012 0.00012 -0.89829 Z3 2.07303 -0.00010 0.00000 -0.00094 -0.00091 2.07212 X4 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 Y4 -2.21308 0.00017 0.00000 0.00074 0.00074 -2.21234 Z4 -2.34679 0.00006 0.00000 0.00076 0.00079 -2.34600 X5 -1.91659 0.00015 0.00000 0.00063 0.00063 -1.91596 Y5 1.10654 -0.00008 0.00000 -0.00040 -0.00040 1.10614 Z5 -2.34679 0.00006 0.00000 0.00076 0.00079 -2.34600 X6 1.91659 -0.00015 0.00000 -0.00066 -0.00066 1.91593 Y6 1.10654 -0.00008 0.00000 -0.00035 -0.00035 1.10619 Z6 -2.34679 0.00006 0.00000 0.00076 0.00079 -2.34600 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 1.38197 0.00016 0.00000 -0.00033 -0.00030 1.38167 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 -1.77051 -0.00003 0.00000 0.00064 0.00067 -1.76983 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.000909 0.001800 YES RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-4.500804D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L4-032|Freq|RB3LYP|6-31G(d,p)|B1H6N1|XYK17| 21-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y integral=grid=ultrafine||bh3nh3 frequency and MOs||0,1|H,0.,0.95084, 1.096998|H,-0.8234515468,-0.4754199167,1.096998|H,0.8234515468,-0.4754 199167,1.096998|H,0.,-1.171113,-1.241867|H,-1.0142136568,0.5855565833, -1.241867|H,1.0142136568,0.5855565833,-1.241867|N,0.,0.0000000556,0.73 1309|B,0.,0.0000000556,-0.936912||Version=EM64W-G09RevD.01|State=1-A|H F=-83.2246887|RMSD=4.110e-009|RMSF=1.051e-004|ZeroPoint=0.0700579|Ther mal=0.073895|Dipole=0.,0.,2.1896361|DipoleDeriv=0.203792,-0.0000002,-0 .0000006,0.0000004,0.1718409,-0.0372587,0.,-0.0606224,0.1659316,0.1798 289,-0.0138358,0.0322681,-0.0138349,0.1958039,0.0186294,0.0524977,0.03 03112,0.1659317,0.1798287,0.0138351,-0.0322675,0.0138354,0.195804,0.01 86304,-0.0524976,0.0303112,0.1659317,-0.1045942,0.0000006,-0.0000009,0 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 23:54:21 2019.