Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2860. 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 26-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\cb2811\Desktop\Yr3 Computational lab\Inorganic\NH3BH3\Freq uency\CB_NH3BH3_FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 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=2,6=9,38=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NH3BH3 Frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09687 0.44105 -0.84224 H -1.09677 -0.94998 0.03923 H -1.09676 0.50892 0.80311 H 1.24186 -0.54343 1.03724 H 1.24174 -0.6266 -0.98927 H 1.24175 1.17003 -0.04802 N -0.73127 -0.00001 0. B 0.93678 0.00001 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096868 0.441048 -0.842237 2 1 0 -1.096772 -0.949976 0.039227 3 1 0 -1.096759 0.508918 0.803108 4 1 0 1.241864 -0.543431 1.037241 5 1 0 1.241742 -0.626599 -0.989268 6 1 0 1.241752 1.170032 -0.048024 7 7 0 -0.731268 -0.000006 0.000000 8 5 0 0.936783 0.000010 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646744 1.646780 0.000000 4 H 3.157737 2.574981 2.575153 0.000000 5 H 2.574992 2.575077 3.157625 2.028215 0.000000 6 H 2.575138 3.157648 2.574904 2.028240 2.028256 7 N 1.018605 1.018614 1.018612 2.294434 2.294349 8 B 2.244905 2.244852 2.244834 1.210079 1.210070 6 7 8 6 H 0.000000 7 N 2.294363 0.000000 8 B 1.210067 1.668051 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096868 0.439793 -0.842893 2 1 0 -1.096772 -0.949916 0.040643 3 1 0 -1.096759 0.510114 0.802349 4 1 0 1.241864 -0.541885 1.038050 5 1 0 1.241742 -0.628072 -0.988333 6 1 0 1.241752 1.169959 -0.049767 7 7 0 -0.731268 -0.000006 0.000000 8 5 0 0.936783 0.000010 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4667681 17.4992930 17.4991813 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 40.4347232606 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246889053 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -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=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.10D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.67D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.46D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.32D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 124 with 27 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18568 0.22062 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66861 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95652 0.95654 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54899 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76068 1.76069 2.00514 2.08658 Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27028 2.29434 Alpha virt. eigenvalues -- 2.44305 2.44309 2.44800 2.69147 2.69149 Alpha virt. eigenvalues -- 2.72445 2.90638 2.90641 3.04012 3.16336 Alpha virt. eigenvalues -- 3.21872 3.21873 3.40163 3.40165 3.63709 Alpha virt. eigenvalues -- 4.11334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418966 -0.021356 -0.021360 0.003399 -0.001440 -0.001438 2 H -0.021356 0.418966 -0.021356 -0.001440 -0.001438 0.003400 3 H -0.021360 -0.021356 0.418975 -0.001438 0.003400 -0.001440 4 H 0.003399 -0.001440 -0.001438 0.766710 -0.020040 -0.020038 5 H -0.001440 -0.001438 0.003400 -0.020040 0.766723 -0.020034 6 H -0.001438 0.003400 -0.001440 -0.020038 -0.020034 0.766718 7 N 0.338486 0.338482 0.338481 -0.027538 -0.027547 -0.027546 8 B -0.017533 -0.017536 -0.017537 0.417340 0.417339 0.417338 7 8 1 H 0.338486 -0.017533 2 H 0.338482 -0.017536 3 H 0.338481 -0.017537 4 H -0.027538 0.417340 5 H -0.027547 0.417339 6 H -0.027546 0.417338 7 N 6.475910 0.182854 8 B 0.182854 3.582109 Mulliken charges: 1 1 H 0.302276 2 H 0.302278 3 H 0.302274 4 H -0.116953 5 H -0.116962 6 H -0.116960 7 N -0.591581 8 B 0.035627 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315248 8 B -0.315248 APT charges: 1 1 H 0.180595 2 H 0.180598 3 H 0.180589 4 H -0.235389 5 H -0.235398 6 H -0.235390 7 N -0.363325 8 B 0.527720 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178456 8 B -0.178456 Electronic spatial extent (au): = 117.9549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5653 Y= 0.0000 Z= 0.0002 Tot= 5.5653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5751 ZZ= -15.5754 XY= -0.0001 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1776 XY= -0.0001 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3944 YYY= -1.5790 ZZZ= -0.2026 XYY= -8.1091 XXY= 0.0002 XXZ= -0.0002 XZZ= -8.1090 YZZ= 1.5788 YYZ= 0.2033 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7250 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= -0.0002 XXXZ= 0.0005 YYYX= 0.7778 YYYZ= -0.0001 ZZZX= 0.1007 ZZZY= 0.0000 XXYY= -23.5238 XXZZ= -23.5238 YYZZ= -11.4324 XXYZ= -0.0003 YYXZ= -0.1005 ZZXY= -0.7779 N-N= 4.043472326064D+01 E-N=-2.729558899675D+02 KE= 8.236626923645D+01 Exact polarizability: 22.954 0.000 24.111 0.001 0.000 24.111 Approx polarizability: 26.343 -0.001 31.245 0.001 0.000 31.244 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0010 -0.0006 17.4072 17.9224 38.8755 Low frequencies --- 266.0334 632.2389 639.4028 Diagonal vibrational polarizability: 5.0251232 2.5468642 2.5469715 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 266.0334 632.2389 639.4028 Red. masses -- 1.0078 5.0008 1.0452 Frc consts -- 0.0420 1.1777 0.2518 IR Inten -- 0.0000 14.0270 3.5507 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.40 -0.21 0.36 0.00 0.00 -0.13 0.17 0.13 2 1 0.00 0.02 0.45 0.36 0.00 0.00 -0.43 0.13 0.14 3 1 0.00 0.38 -0.24 0.36 0.00 0.00 0.56 0.14 0.11 4 1 0.00 -0.32 -0.17 -0.29 0.01 -0.03 -0.10 0.12 0.09 5 1 0.00 0.31 -0.20 -0.29 0.02 0.03 0.44 0.09 0.06 6 1 0.00 0.02 0.36 -0.29 -0.03 0.00 -0.34 0.08 0.10 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.04 -0.03 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.02 -0.02 4 5 6 A A A Frequencies -- 639.4457 1069.3744 1069.3866 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2518 0.8991 0.8992 IR Inten -- 3.5484 40.5078 40.5033 Atom AN X Y Z X Y Z X Y Z 1 1 0.57 0.12 -0.13 0.38 -0.03 -0.08 0.24 0.11 0.02 2 1 -0.40 0.11 -0.16 0.01 -0.01 -0.13 -0.45 0.07 -0.01 3 1 -0.18 0.14 -0.15 -0.39 0.02 -0.08 0.21 0.11 -0.03 4 1 0.45 0.08 -0.08 -0.54 0.06 0.07 -0.33 -0.14 -0.05 5 1 -0.14 0.11 -0.11 0.55 -0.05 0.07 -0.30 -0.13 0.06 6 1 -0.31 0.07 -0.12 -0.02 0.01 0.17 0.63 -0.04 0.01 7 7 0.00 -0.03 0.04 0.00 0.01 0.10 0.00 -0.10 0.01 8 5 0.00 -0.02 0.02 0.00 -0.01 -0.13 0.00 0.13 -0.01 7 8 9 A A A Frequencies -- 1196.5110 1203.7858 1203.8420 Red. masses -- 1.1452 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9059 IR Inten -- 109.0446 3.5006 3.4987 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 2 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 3 1 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.01 0.00 4 1 0.55 0.08 -0.15 -0.28 -0.03 0.14 0.02 0.67 0.34 5 1 0.55 0.09 0.15 0.13 0.60 -0.31 -0.25 0.22 -0.28 6 1 0.55 -0.17 0.01 0.15 -0.10 -0.63 0.24 -0.09 0.41 7 7 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 8 5 -0.11 0.00 0.00 0.00 -0.04 0.06 0.00 -0.06 -0.04 10 11 12 A A A Frequencies -- 1329.3568 1676.2192 1676.2581 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7475 IR Inten -- 113.5323 27.5540 27.5509 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.10 -0.19 0.17 0.57 0.20 -0.23 0.35 0.31 2 1 0.53 -0.21 0.01 0.11 -0.03 0.69 0.26 -0.15 -0.28 3 1 0.53 0.11 0.18 -0.28 -0.16 -0.07 -0.04 0.62 -0.41 4 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.01 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 7 7 -0.11 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.05 0.03 8 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2470.1770 2530.0542 2530.1161 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6735 4.2150 4.2153 IR Inten -- 67.2209 231.3406 231.3441 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 4 1 0.15 -0.26 0.49 0.21 -0.36 0.68 -0.04 0.05 -0.13 5 1 0.15 -0.30 -0.47 -0.14 0.28 0.42 -0.16 0.31 0.51 6 1 0.15 0.56 -0.02 -0.07 -0.26 0.00 0.20 0.74 -0.04 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 -0.04 0.00 0.00 0.00 0.03 -0.10 0.00 -0.10 -0.03 16 17 18 A A A Frequencies -- 3462.5885 3579.4971 3579.5685 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2548 8.2443 8.2446 IR Inten -- 2.5091 27.9231 27.9259 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.25 0.49 0.00 -0.02 0.00 0.28 -0.35 0.68 2 1 0.18 0.55 -0.02 0.24 0.66 -0.04 -0.14 -0.39 0.00 3 1 0.18 -0.29 -0.46 -0.25 0.35 0.56 -0.14 0.21 0.31 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 7 -0.04 0.00 0.00 0.00 -0.07 -0.04 0.00 0.04 -0.07 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 -- 24.56541 103.13224 103.13289 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52584 0.83983 0.83983 Rotational constants (GHZ): 73.46677 17.49929 17.49918 Zero-point vibrational energy 183948.9 (Joules/Mol) 43.96484 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.76 909.65 919.96 920.02 1538.59 (Kelvin) 1538.61 1721.51 1731.98 1732.06 1912.65 2411.70 2411.76 3554.03 3640.18 3640.27 4981.89 5150.09 5150.19 Zero-point correction= 0.070062 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.006 59.522 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.597 6.044 3.093 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.381250D-21 -21.418791 -49.318588 Total V=0 0.642134D+11 10.807626 24.885478 Vib (Bot) 0.968416D-32 -32.013938 -73.714817 Vib (Bot) 1 0.727916D+00 -0.137919 -0.317570 Vib (V=0) 0.163109D+01 0.212478 0.489249 Vib (V=0) 1 0.138310D+01 0.140853 0.324326 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578634D+04 3.762404 8.663256 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000055592 -0.000049455 0.000084245 2 1 0.000052570 0.000107522 -0.000007115 3 1 0.000052601 -0.000058642 -0.000085417 4 1 -0.000052877 0.000061808 -0.000113346 5 1 -0.000043610 0.000069787 0.000105778 6 1 -0.000044898 -0.000126069 0.000003552 7 7 -0.000059736 -0.000002026 0.000016639 8 5 0.000040358 -0.000002925 -0.000004335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126069 RMS 0.000064988 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 0.01760 0.01760 0.04248 0.05835 Eigenvalues --- 0.05835 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14024 0.19805 0.30421 0.50797 0.50801 Eigenvalues --- 0.61172 0.94702 0.94707 Angle between quadratic step and forces= 47.07 degrees. Linear search not attempted -- first point. TrRot= 0.000002 -0.000001 0.000006 0.000000 0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07278 0.00006 0.00000 0.00067 0.00066 -2.07212 Y1 0.83346 -0.00005 0.00000 0.00008 0.00008 0.83354 Z1 -1.59160 0.00008 0.00000 0.00023 0.00024 -1.59136 X2 -2.07260 0.00005 0.00000 0.00056 0.00056 -2.07203 Y2 -1.79519 0.00011 0.00000 0.00017 0.00017 -1.79502 Z2 0.07413 -0.00001 0.00000 -0.00023 -0.00022 0.07391 X3 -2.07257 0.00005 0.00000 0.00055 0.00056 -2.07201 Y3 0.96172 -0.00006 0.00000 -0.00029 -0.00029 0.96142 Z3 1.51765 -0.00009 0.00000 0.00001 0.00002 1.51768 X4 2.34678 -0.00005 0.00000 -0.00066 -0.00065 2.34613 Y4 -1.02694 0.00006 0.00000 0.00043 0.00043 -1.02651 Z4 1.96010 -0.00011 0.00000 -0.00039 -0.00039 1.95971 X5 2.34655 -0.00004 0.00000 -0.00053 -0.00053 2.34602 Y5 -1.18410 0.00007 0.00000 0.00018 0.00018 -1.18392 Z5 -1.86945 0.00011 0.00000 0.00051 0.00050 -1.86894 X6 2.34657 -0.00004 0.00000 -0.00053 -0.00053 2.34604 Y6 2.21104 -0.00013 0.00000 -0.00055 -0.00055 2.21049 Z6 -0.09075 0.00000 0.00000 -0.00019 -0.00019 -0.09094 X7 -1.38190 -0.00006 0.00000 0.00028 0.00029 -1.38161 Y7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z7 0.00000 0.00002 0.00000 0.00004 0.00005 0.00005 X8 1.77026 0.00004 0.00000 -0.00037 -0.00036 1.76990 Y8 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 Z8 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000662 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-2.017976D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d,p)|B1H6N1|CB2811|26 -Feb-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine s cf=conver=9||NH3BH3 Frequency||0,1|H,-1.096868,0.441048,-0.842237|H,-1 .096772,-0.949976,0.039227|H,-1.096759,0.508918,0.803108|H,1.241864,-0 .543431,1.037241|H,1.241742,-0.626599,-0.989268|H,1.241752,1.170032,-0 .048024|N,-0.731268,-0.000006,0.|B,0.936783,0.00001,-0.00001||Version= EM64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=3.602e-010|RMSF=6.499e- 005|ZeroPoint=0.0700624|Thermal=0.0739025|Dipole=-2.1895651,-0.0000094 ,0.0000714|DipoleDeriv=0.1660419,0.0281,-0.0536507,0.0172761,0.1969513 ,0.0131107,-0.0329819,0.013101,0.1787912,0.1660554,-0.0605151,0.002487 7,-0.0372069,0.1719743,0.0013165,0.0015256,0.0013137,0.203763,0.166054 ,0.0324151,0.0511632,0.0199334,0.194671,-0.0144258,0.0314593,-0.014423 9,0.1810417,-0.1964519,-0.0064167,0.0122456,0.0408548,-0.1692999,0.123 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.00000849,0.00001042,0.39513437||-0.00005559,0.00004946,-0.00008425,-0 .00005257,-0.00010752,0.00000711,-0.00005260,0.00005864,0.00008542,0.0 0005288,-0.00006181,0.00011335,0.00004361,-0.00006979,-0.00010578,0.00 004490,0.00012607,-0.00000355,0.00005974,0.00000203,-0.00001664,-0.000 04036,0.00000293,0.00000434|||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 26 15:05:59 2014.