Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3816. 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 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C inorganic\Association E\NH3BH Default route: MaxDisk=10GB ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NH3BH3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24166 1.04413 0.53017 H -1.24174 -0.06289 -1.1693 H -1.2418 -0.98117 0.63913 H 1.09673 -0.84774 -0.43047 H 1.09682 0.79665 -0.51889 H 1.09678 0.05102 0.94938 N 0.73127 0. 0. B -0.93681 0.00001 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241656 1.044126 0.530171 2 1 0 -1.241740 -0.062891 -1.169301 3 1 0 -1.241801 -0.981170 0.639126 4 1 0 1.096731 -0.847744 -0.430470 5 1 0 1.096822 0.796647 -0.518894 6 1 0 1.096784 0.051015 0.949383 7 7 0 0.731271 -0.000003 -0.000004 8 5 0 -0.936808 0.000008 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028224 0.000000 3 H 2.028225 2.028212 0.000000 4 H 3.157540 2.574939 2.574989 0.000000 5 H 2.574930 2.575016 3.157658 1.646767 0.000000 6 H 2.574939 3.157608 2.575004 1.646743 1.646756 7 N 2.294282 2.294337 2.294382 1.018591 1.018590 8 B 1.210038 1.210046 1.210045 2.244832 2.244892 6 7 8 6 H 0.000000 7 N 1.018596 0.000000 8 B 2.244865 1.668079 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4681136 17.4992727 17.4992383 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4350509261 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2586949. 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) = -83.2246899879 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.07D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.80D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 4.55D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41343 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50376 -0.34681 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78872 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88738 0.95654 0.95655 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44148 1.54900 1.54903 Alpha virt. eigenvalues -- 1.66068 1.76069 1.76069 2.00515 2.08657 Alpha virt. eigenvalues -- 2.18093 2.18093 2.27029 2.27031 2.29435 Alpha virt. eigenvalues -- 2.44308 2.44313 2.44796 2.69151 2.69151 Alpha virt. eigenvalues -- 2.72446 2.90644 2.90645 3.04019 3.16342 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40169 3.63708 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766737 -0.020038 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766732 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020039 0.766707 -0.001438 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001438 0.418969 -0.021356 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021356 0.418957 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418967 7 N -0.027552 -0.027546 -0.027542 0.338485 0.338489 0.338487 8 B 0.417339 0.417338 0.417345 -0.017537 -0.017533 -0.017534 7 8 1 H -0.027552 0.417339 2 H -0.027546 0.417338 3 H -0.027542 0.417345 4 H 0.338485 -0.017537 5 H 0.338489 -0.017533 6 H 0.338487 -0.017534 7 N 6.475929 0.182847 8 B 0.182847 3.582063 Mulliken charges: 1 1 H -0.116972 2 H -0.116970 3 H -0.116956 4 H 0.302273 5 H 0.302277 6 H 0.302273 7 N -0.591597 8 B 0.035671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315226 8 B -0.315226 APT charges: 1 1 H -0.235409 2 H -0.235405 3 H -0.235386 4 H 0.180592 5 H 0.180601 6 H 0.180588 7 N -0.363363 8 B 0.527781 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178418 8 B -0.178418 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5650 Y= -0.0002 Z= 0.0000 Tot= 5.5650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5750 ZZ= -15.5751 XY= 0.0002 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1777 XY= 0.0002 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3933 YYY= -0.2560 ZZZ= 1.5713 XYY= 8.1087 XXY= 0.0001 XXZ= 0.0001 XZZ= 8.1087 YZZ= 0.2553 YYZ= -1.5712 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7226 YYYY= -34.2963 ZZZZ= -34.2963 XXXY= 0.0005 XXXZ= 0.0000 YYYX= -0.1255 YYYZ= 0.0000 ZZZX= 0.7741 ZZZY= -0.0001 XXYY= -23.5234 XXZZ= -23.5235 YYZZ= -11.4321 XXYZ= -0.0002 YYXZ= -0.7741 ZZXY= 0.1259 N-N= 4.043505092606D+01 E-N=-2.729566978209D+02 KE= 8.236643087790D+01 Exact polarizability: 22.953 0.001 24.111 0.001 0.000 24.110 Approx polarizability: 26.342 0.001 31.244 0.000 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 --- -0.0010 -0.0007 0.0009 18.2527 22.7948 41.2547 Low frequencies --- 266.2766 632.3264 639.2582 Diagonal vibrational polarizability: 5.0216876 2.5467759 2.5465187 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 -- 266.2745 632.3263 639.2581 Red. masses -- 1.0078 4.9949 1.0452 Frc consts -- 0.0421 1.1767 0.2517 IR Inten -- 0.0000 13.9975 3.5538 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.16 -0.32 -0.29 0.03 0.01 0.44 0.07 0.09 2 1 0.00 -0.36 0.02 -0.28 0.00 -0.03 -0.34 0.11 0.07 3 1 0.00 0.20 0.30 -0.29 -0.03 0.02 -0.10 0.10 0.11 4 1 0.00 0.20 -0.40 0.36 0.00 0.00 0.56 0.12 0.13 5 1 0.00 0.24 0.38 0.35 0.00 0.00 -0.13 0.15 0.15 6 1 0.00 -0.45 0.02 0.37 0.00 -0.01 -0.43 0.15 0.12 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.03 -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 -- 640.2010 1069.1568 1069.5859 Red. masses -- 1.0452 1.3345 1.3347 Frc consts -- 0.2524 0.8988 0.8997 IR Inten -- 3.5488 40.5156 40.5376 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.09 0.12 0.63 0.03 0.02 0.00 0.08 -0.15 2 1 -0.31 -0.11 0.08 -0.31 0.15 0.01 0.55 0.08 -0.04 3 1 0.45 -0.07 0.09 -0.31 0.10 0.11 -0.54 -0.02 -0.09 4 1 -0.17 -0.14 0.16 -0.45 -0.06 -0.03 0.00 -0.06 0.11 5 1 0.57 -0.12 0.13 0.22 -0.09 -0.07 0.39 -0.02 0.09 6 1 -0.40 -0.15 0.13 0.22 -0.11 -0.03 -0.39 -0.06 0.06 7 7 0.00 0.03 -0.03 0.00 0.09 0.05 0.00 0.05 -0.09 8 5 0.00 0.02 -0.02 0.00 -0.12 -0.06 0.00 -0.06 0.12 7 8 9 A A A Frequencies -- 1196.7341 1203.5992 1203.9204 Red. masses -- 1.1452 1.0607 1.0610 Frc consts -- 0.9663 0.9054 0.9061 IR Inten -- 108.7892 3.4776 3.6422 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.17 0.07 0.11 -0.27 0.64 -0.24 -0.24 0.21 2 1 0.54 -0.03 -0.17 0.17 -0.60 -0.05 0.24 0.45 -0.14 3 1 0.55 -0.16 0.07 -0.28 0.16 0.01 0.06 0.39 0.64 4 1 -0.02 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.01 5 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 6 1 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 7 7 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 8 5 -0.11 0.00 0.00 0.00 0.06 -0.05 0.00 -0.05 -0.06 10 11 12 A A A Frequencies -- 1329.7473 1676.3895 1676.4427 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2286 1.7478 1.7478 IR Inten -- 113.6959 27.5585 27.5350 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 2 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 3 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 4 1 0.53 0.19 0.10 -0.10 -0.36 0.61 -0.27 -0.01 -0.29 5 1 0.53 -0.18 0.12 -0.19 0.39 0.42 0.22 0.17 0.47 6 1 0.53 -0.01 -0.21 0.28 -0.14 -0.14 0.05 0.73 -0.07 7 7 -0.11 0.00 0.00 0.00 0.01 -0.06 0.00 -0.06 -0.01 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 -- 2470.3732 2530.3879 2530.4080 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2162 4.2162 IR Inten -- 67.2381 231.3628 231.3111 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.50 -0.25 -0.19 0.62 0.32 -0.10 0.32 0.15 2 1 0.15 0.03 0.56 0.01 -0.01 0.05 0.21 0.04 0.78 3 1 0.15 0.47 -0.30 0.18 0.54 -0.36 -0.12 -0.37 0.22 4 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 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 -0.10 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 3462.6368 3579.4586 3579.5532 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2440 8.2446 IR Inten -- 2.5112 27.9259 27.9302 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 -0.18 0.49 0.25 -0.21 0.50 0.24 -0.19 0.46 0.25 5 1 -0.18 -0.46 0.30 -0.06 -0.15 0.08 0.28 0.62 -0.41 6 1 -0.18 -0.03 -0.55 0.27 0.03 0.73 -0.08 -0.03 -0.22 7 7 0.04 0.00 0.00 0.00 -0.03 -0.08 0.00 -0.08 0.03 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 -- 24.56496 103.13236 103.13256 X 1.00000 0.00000 0.00000 Y 0.00000 0.99958 0.02911 Z 0.00000 -0.02911 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52591 0.83983 0.83983 Rotational constants (GHZ): 73.46811 17.49927 17.49924 Zero-point vibrational energy 183964.4 (Joules/Mol) 43.96856 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.11 909.78 919.75 921.11 1538.28 (Kelvin) 1538.89 1721.83 1731.71 1732.17 1913.21 2411.95 2412.02 3554.31 3640.66 3640.69 4981.96 5150.04 5150.17 Zero-point correction= 0.070068 (Hartree/Particle) Thermal correction to Energy= 0.073908 Thermal correction to Enthalpy= 0.074852 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150782 Sum of electronic and thermal Enthalpies= -83.149838 Sum of electronic and thermal Free Energies= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.378 12.003 59.519 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.600 6.042 3.090 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.378632D-21 -21.421782 -49.325477 Total V=0 0.641735D+11 10.807356 24.884856 Vib (Bot) 0.961777D-32 -32.016925 -73.721695 Vib (Bot) 1 0.727169D+00 -0.138365 -0.318597 Vib (V=0) 0.163009D+01 0.212212 0.488637 Vib (V=0) 1 0.138248D+01 0.140659 0.323880 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578628D+04 3.762400 8.663246 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000038345 -0.000104353 -0.000048242 2 1 0.000046128 0.000002730 0.000118641 3 1 0.000042683 0.000094988 -0.000060467 4 1 -0.000049706 0.000088026 0.000033891 5 1 -0.000047213 -0.000076411 0.000050583 6 1 -0.000063095 -0.000002932 -0.000097022 7 7 0.000068078 -0.000019026 0.000019035 8 5 -0.000035219 0.000016977 -0.000016420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118641 RMS 0.000060537 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 0.01759 0.01765 0.04248 0.05835 Eigenvalues --- 0.05836 0.08907 0.08908 0.12361 0.14024 Eigenvalues --- 0.14027 0.19816 0.30433 0.50808 0.50814 Eigenvalues --- 0.61182 0.94697 0.94708 Angle between quadratic step and forces= 57.83 degrees. Linear search not attempted -- first point. TrRot= 0.000006 0.000002 -0.000011 -0.000002 -0.000001 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34639 0.00004 0.00000 0.00048 0.00050 -2.34589 Y1 1.97311 -0.00010 0.00000 -0.00023 -0.00022 1.97289 Z1 1.00188 -0.00005 0.00000 -0.00057 -0.00058 1.00130 X2 -2.34655 0.00005 0.00000 0.00046 0.00047 -2.34608 Y2 -0.11885 0.00000 0.00000 -0.00054 -0.00053 -0.11938 Z2 -2.20966 0.00012 0.00000 0.00053 0.00051 -2.20914 X3 -2.34666 0.00004 0.00000 0.00064 0.00064 -2.34603 Y3 -1.85414 0.00009 0.00000 0.00073 0.00074 -1.85340 Z3 1.20777 -0.00006 0.00000 0.00020 0.00019 1.20796 X4 2.07252 -0.00005 0.00000 -0.00051 -0.00051 2.07201 Y4 -1.60200 0.00009 0.00000 0.00041 0.00041 -1.60160 Z4 -0.81347 0.00003 0.00000 -0.00055 -0.00056 -0.81403 X5 2.07269 -0.00005 0.00000 -0.00046 -0.00045 2.07224 Y5 1.50544 -0.00008 0.00000 0.00019 0.00018 1.50563 Z5 -0.98057 0.00005 0.00000 0.00061 0.00060 -0.97997 X6 2.07262 -0.00006 0.00000 -0.00078 -0.00078 2.07184 Y6 0.09640 0.00000 0.00000 -0.00061 -0.00062 0.09579 Z6 1.79407 -0.00010 0.00000 -0.00007 -0.00008 1.79400 X7 1.38190 0.00007 0.00000 -0.00023 -0.00023 1.38168 Y7 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00004 Z7 -0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00004 X8 -1.77031 -0.00004 0.00000 0.00035 0.00036 -1.76995 Y8 0.00002 0.00002 0.00000 0.00006 0.00007 0.00008 Z8 0.00001 -0.00002 0.00000 -0.00004 -0.00006 -0.00005 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000777 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-1.750924D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d,p)|B1H6N1|DD611|19- Nov-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3BH3 f requency||0,1|H,-1.241656,1.044126,0.530171|H,-1.24174,-0.062891,-1.16 9301|H,-1.241801,-0.98117,0.639126|H,1.096731,-0.847744,-0.43047|H,1.0 96822,0.796647,-0.518894|H,1.096784,0.051015,0.949383|N,0.731271,-0.00 0003,-0.000004|B,-0.936808,0.000008,0.000003||Version=EM64W-G09RevD.01 |HF=-83.22469|RMSD=6.313e-009|RMSF=6.054e-005|ZeroPoint=0.0700684|Ther mal=0.0739078|Dipole=2.1894507,-0.000078,0.0000167|DipoleDeriv=-0.1964 44,-0.012394,-0.0062999,0.078468,-0.3435702,-0.1213001,0.039844,-0.121 3261,-0.1662114,-0.1965028,0.0007711,0.0137916,-0.0047082,-0.1054383,- 0.0161476,-0.0879434,-0.0161124,-0.4042738,-0.1964482,0.0115886,-0.007 564,-0.0737521,-0.3156158,0.1374592,0.0480365,0.1374582,-0.194094,0.16 60646,0.0539929,0.0274087,0.0331908,0.1784575,-0.0128673,0.0168576,-0. 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,0.39524254||-0.00003834,0.00010435,0.00004824,-0.00004613,-0.00000273 ,-0.00011864,-0.00004268,-0.00009499,0.00006047,0.00004971,-0.00008803 ,-0.00003389,0.00004721,0.00007641,-0.00005058,0.00006310,0.00000293,0 .00009702,-0.00006808,0.00001903,-0.00001903,0.00003522,-0.00001698,0. 00001642|||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 17:50:22 2013.