Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4552. 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 18-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jb2612\3rdyearlab\NH3BH3\JB_NH3BH3_FREQUENCY_631G.chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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 to 631G ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.17098 -1.24175 H 1.0141 -0.58549 -1.24175 H -1.0141 -0.58549 -1.24175 H 0. -0.95076 1.09679 H 0.82338 0.47538 1.09679 H -0.82338 0.47538 1.09679 N 0. 0. 0.73127 B 0. 0. -0.9368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.170983 -1.241755 2 1 0 1.014101 -0.585492 -1.241755 3 1 0 -1.014101 -0.585492 -1.241755 4 1 0 0.000000 -0.950763 1.096792 5 1 0 0.823385 0.475381 1.096792 6 1 0 -0.823385 0.475381 1.096792 7 7 0 0.000000 0.000000 0.731267 8 5 0 0.000000 0.000000 -0.936797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157627 2.575000 2.575000 0.000000 5 H 2.575000 2.575000 3.157627 1.646770 0.000000 6 H 2.575000 3.157627 2.575000 1.646770 1.646770 7 N 2.294345 2.294345 2.294345 1.018606 1.018606 8 B 1.210042 1.210042 1.210042 2.244868 2.244868 6 7 8 6 H 0.000000 7 N 1.018606 0.000000 8 B 2.244868 1.668064 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170983 -1.241755 2 1 0 -1.014101 0.585492 -1.241755 3 1 0 1.014101 0.585492 -1.241755 4 1 0 0.000000 0.950763 1.096792 5 1 0 -0.823385 -0.475381 1.096792 6 1 0 0.823385 -0.475381 1.096792 7 7 0 0.000000 0.000000 0.731267 8 5 0 0.000000 0.000000 -0.936797 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683796 17.4992942 17.4992942 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4349582338 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591549. 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) = -83.2246901209 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2562281. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 7.00D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.46D-15 1.19D-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 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18568 0.22064 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45501 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18091 2.18091 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72445 2.90641 2.90641 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40167 3.40167 3.63708 Alpha virt. eigenvalues -- 4.11334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766729 -0.020039 -0.020039 0.003400 -0.001439 -0.001439 2 H -0.020039 0.766729 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020039 -0.020039 0.766729 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418969 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418969 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418969 7 N -0.027545 -0.027545 -0.027545 0.338483 0.338483 0.338483 8 B 0.417340 0.417340 0.417340 -0.017535 -0.017535 -0.017535 7 8 1 H -0.027545 0.417340 2 H -0.027545 0.417340 3 H -0.027545 0.417340 4 H 0.338483 -0.017535 5 H 0.338483 -0.017535 6 H 0.338483 -0.017535 7 N 6.475934 0.182852 8 B 0.182852 3.582053 Mulliken charges: 1 1 H -0.116969 2 H -0.116969 3 H -0.116969 4 H 0.302276 5 H 0.302276 6 H 0.302276 7 N -0.591601 8 B 0.035681 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 -0.235402 2 H -0.235401 3 H -0.235401 4 H 0.180580 5 H 0.180585 6 H 0.180585 7 N -0.363323 8 B 0.527764 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178427 8 B -0.178439 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5652 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5919 ZZZ= 18.3936 XYY= 0.0000 XXY= -1.5919 XXZ= 8.1088 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1088 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2963 ZZZZ= -106.7232 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043495823378D+01 E-N=-2.729564770623D+02 KE= 8.236637464176D+01 Symmetry A' KE= 7.822409379369D+01 Symmetry A" KE= 4.142280848069D+00 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.954 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 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 --- -0.0614 -0.0456 -0.0064 21.6984 21.7043 40.6154 Low frequencies --- 266.0421 632.3708 640.1454 Diagonal vibrational polarizability: 2.5455184 2.5455361 5.0198673 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 A2 A1 E Frequencies -- 266.0258 632.3708 640.1452 Red. masses -- 1.0078 4.9952 1.0452 Frc consts -- 0.0420 1.1769 0.2523 IR Inten -- 0.0000 13.9872 3.5384 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.00 0.00 0.00 -0.03 -0.29 0.00 -0.11 0.46 2 1 -0.18 -0.32 0.00 -0.03 0.02 -0.29 -0.02 -0.14 -0.23 3 1 -0.18 0.32 0.00 0.03 0.02 -0.29 0.02 -0.14 -0.23 4 1 0.45 0.00 0.00 0.00 0.00 0.36 0.00 -0.17 0.59 5 1 -0.22 0.39 0.00 0.00 0.00 0.36 0.02 -0.20 -0.29 6 1 -0.22 -0.39 0.00 0.00 0.00 0.36 -0.02 -0.20 -0.29 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 -- 640.1457 1069.4825 1069.4840 Red. masses -- 1.0452 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5360 40.5362 40.5384 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.00 0.00 0.00 -0.04 0.63 0.17 0.00 0.00 2 1 0.12 0.02 -0.40 -0.06 -0.14 -0.31 0.07 0.06 -0.54 3 1 0.12 -0.02 0.40 0.06 -0.14 -0.31 0.07 -0.06 0.54 4 1 0.21 0.00 0.00 0.00 0.07 -0.45 -0.13 0.00 0.00 5 1 0.18 -0.02 0.51 -0.03 0.11 0.22 -0.08 0.03 -0.39 6 1 0.18 0.02 -0.51 0.03 0.11 0.22 -0.08 -0.03 0.39 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 A1 E E Frequencies -- 1196.7328 1203.6029 1203.6031 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9664 0.9055 0.9055 IR Inten -- 108.9944 3.4953 3.4959 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 2 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 3 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 10 11 12 A1 E E Frequencies -- 1330.1324 1676.6333 1676.6338 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2293 1.7482 1.7482 IR Inten -- 113.6236 27.5377 27.5379 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 4 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 5 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 6 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 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 A1 E E Frequencies -- 2470.3884 2530.4053 2530.4057 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2162 4.2162 IR Inten -- 67.2668 231.3411 231.3164 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.22 2 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 3 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 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 -0.10 0.00 0.00 0.00 -0.10 0.00 16 17 18 A1 E E Frequencies -- 3462.5065 3579.3810 3579.3813 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2545 8.2437 8.2437 IR Inten -- 2.5087 27.9235 27.9236 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 5 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 6 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 7 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56487 103.13223 103.13223 X 0.00000 0.83220 -0.55448 Y 0.00000 0.55448 0.83220 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52592 0.83983 0.83983 Rotational constants (GHZ): 73.46838 17.49929 17.49929 Zero-point vibrational energy 183970.5 (Joules/Mol) 43.97000 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.75 909.84 921.02 921.03 1538.74 (Kelvin) 1538.75 1721.83 1731.71 1731.71 1913.76 2412.30 2412.30 3554.33 3640.68 3640.68 4981.77 5149.92 5149.92 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.047612 Sum of electronic and zero-point Energies= -83.154619 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 57.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.602 6.040 3.090 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.125936D-21 -21.899851 -50.426271 Total V=0 0.213965D+11 10.330342 23.786491 Vib (Bot) 0.959684D-32 -32.017872 -73.723874 Vib (Bot) 1 0.727940D+00 -0.137905 -0.317537 Vib (V=0) 0.163050D+01 0.212322 0.488889 Vib (V=0) 1 0.138312D+01 0.140859 0.324340 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192875D+04 3.285277 7.564629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000113370 0.000045819 2 1 -0.000098181 0.000056685 0.000045819 3 1 0.000098181 0.000056685 0.000045819 4 1 0.000000000 0.000104045 -0.000058548 5 1 -0.000090106 -0.000052023 -0.000058548 6 1 0.000090106 -0.000052023 -0.000058548 7 7 0.000000000 0.000000000 0.000083979 8 5 0.000000000 0.000000000 -0.000045792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113370 RMS 0.000063497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00270 0.01764 0.01764 0.04248 0.05834 Eigenvalues --- 0.05834 0.08909 0.08909 0.12363 0.14028 Eigenvalues --- 0.14028 0.19822 0.30436 0.50811 0.50811 Eigenvalues --- 0.61183 0.94698 0.94698 Angle between quadratic step and forces= 48.52 degrees. ClnCor: largest displacement from symmetrization is 2.13D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 3. TrRot= 0.000000 0.000000 0.000003 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 0.00000 0.00000 0.00000 Y1 2.21284 -0.00011 0.00000 -0.00046 -0.00046 2.21238 Z1 -2.34658 0.00005 0.00000 0.00058 0.00058 -2.34599 X2 1.91637 -0.00010 0.00000 -0.00040 -0.00040 1.91597 Y2 -1.10642 0.00006 0.00000 0.00023 0.00023 -1.10619 Z2 -2.34658 0.00005 0.00000 0.00058 0.00058 -2.34599 X3 -1.91637 0.00010 0.00000 0.00040 0.00040 -1.91597 Y3 -1.10642 0.00006 0.00000 0.00023 0.00023 -1.10619 Z3 -2.34658 0.00005 0.00000 0.00058 0.00058 -2.34599 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -1.79668 0.00010 0.00000 0.00014 0.00014 -1.79654 Z4 2.07264 -0.00006 0.00000 -0.00062 -0.00062 2.07202 X5 1.55597 -0.00009 0.00000 -0.00013 -0.00013 1.55585 Y5 0.89834 -0.00005 0.00000 -0.00007 -0.00007 0.89827 Z5 2.07264 -0.00006 0.00000 -0.00062 -0.00062 2.07202 X6 -1.55597 0.00009 0.00000 0.00013 0.00013 -1.55585 Y6 0.89834 -0.00005 0.00000 -0.00007 -0.00007 0.89827 Z6 2.07264 -0.00006 0.00000 -0.00062 -0.00062 2.07202 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 1.38189 0.00008 0.00000 -0.00022 -0.00022 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 -1.77029 -0.00005 0.00000 0.00031 0.00032 -1.76997 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-1.786642D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP89|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JB2612| 18-Oct-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 Frequ ency to 631G||0,1|H,-0.0000000074,1.17098313,-1.24175471|H,1.014101141 2,-0.5854915578,-1.24175471|H,-1.0141011338,-0.5854915705,-1.24175471| H,0.000000006,-0.9507629,1.09679227|H,0.8233848219,0.475381456,1.09679 227|H,-0.8233848278,0.4753814457,1.09679227|N,0.,0.0000000006,0.731267 28|B,0.,0.0000000006,-0.93679672||Version=EM64W-G09RevD.01|State=1-A1| HF=-83.2246901|RMSD=5.647e-009|RMSF=6.350e-005|ZeroPoint=0.0700707|The rmal=0.0739099|Dipole=0.,0.,2.1895043|DipoleDeriv=-0.104574,0.,0.,0.,- 0.4051398,0.0880637,0.,-0.013826,-0.1964931,-0.3300133,0.1301393,0.076 2417,0.1301518,-0.179713,-0.044019,-0.0119864,0.0069198,-0.1964758,-0. 3300133,-0.1301393,-0.0762417,-0.1301518,-0.179713,-0.044019,0.0119864 ,0.0069198,-0.1964758,0.2038038,0.,0.,0.,0.171909,0.0372317,0.,0.06056 29,0.1660282,0.1798828,-0.0138096,-0.0322416,-0.0138093,0.195831,-0.01 86134,-0.0524393,-0.0302763,0.1660412,0.1798828,0.0138096,0.0322416,0. 0138093,0.195831,-0.0186134,0.0524393,-0.0302763,0.1660412,-0.1986117, 0.,0.,0.,-0.1986488,-0.0000123,0.,0.0000203,-0.6927096,0.3996727,0.,0. ,0.,0.3996369,-0.000049,0.,-0.0000684,0.7839833|Polar=24.1104369,0.,24 .1097287,0.,-0.0004386,22.9538246|PG=C03V [C3(B1N1),3SGV(H2)]|NImag=0| |0.03140438,0.,0.20892929,0.,-0.04801719,0.05021939,0.00204486,0.00091 790,-0.00052876,0.16454806,0.01632628,-0.00791107,-0.00552821,-0.07687 054,0.07578560,-0.00505196,0.00230618,0.00436698,-0.04158411,0.0240086 0,0.05021939,0.00204486,-0.00091790,0.00052876,-0.01288904,-0.00770419 ,-0.00452319,0.16454806,-0.01632628,-0.00791108,-0.00552821,0.00770419 ,0.00702282,0.00322203,0.07687054,0.07578561,0.00505196,0.00230618,0.0 0436698,0.00452319,0.00322203,0.00436698,0.04158411,0.02400860,0.05021 939,0.00081801,0.,0.,-0.00062034,0.00008925,0.00000217,-0.00062034,-0. 00008925,-0.00000217,0.05922835,0.,0.00165452,-0.00002856,-0.00007818, -0.00000846,-0.00066048,0.00007818,-0.00000846,-0.00066048,0.,0.402611 74,0.,-0.00131839,-0.00667781,0.00042358,-0.00106302,0.00191973,-0.000 42358,-0.00106302,0.00191973,0.,-0.12829370,0.08775308,-0.00015664,0.0 0034590,0.00057090,-0.00016622,0.00018401,0.00057308,0.00144540,0.0003 6222,0.00002474,0.00221294,0.00281956,0.00036058,0.31676589,0.00017847 ,-0.00047216,0.00033212,0.00035143,-0.00046258,0.00032836,0.00036222,0 .00102714,0.00001428,-0.03194745,-0.01460405,-0.01583229,0.14868937,0. 14507420,0.00070881,0.00089834,0.00191973,0.00113239,0.00016467,0.0019 1973,0.00114176,0.00065919,-0.00667781,0.01389146,0.00760387,0.0030597 6,0.11110560,0.06414685,0.08775308,-0.00015664,-0.00034590,-0.00057090 ,0.00144540,-0.00036222,-0.00002474,-0.00016622,-0.00018401,-0.0005730 8,0.00221294,-0.00281956,-0.00036058,-0.02301255,0.01738351,0.01353088 ,0.31676590,-0.00017847,-0.00047216,0.00033212,-0.00036222,0.00102714, 0.00001428,-0.00035143,-0.00046258,0.00032836,0.03194745,-0.01460405,- 0.01583229,-0.01738351,0.01062144,0.00822842,-0.14868937,0.14507420,-0 .00070881,0.00089834,0.00191973,-0.00114176,0.00065919,-0.00667781,-0. 00113239,0.00016467,0.00191973,-0.01389146,0.00760387,0.00305976,-0.01 353088,0.00822842,0.00305976,-0.11110560,0.06414685,0.08775308,0.00042 218,0.,0.,0.00038608,0.00002117,0.02205326,0.00038608,-0.00002117,-0.0 2205326,-0.06395640,0.,0.,-0.29874993,-0.13555819,-0.12137687,-0.29874 993,0.13555818,0.12137687,0.71363330,0.,0.00037347,0.02546460,0.000021 56,0.00041002,-0.01273267,-0.00002156,0.00041002,-0.01273267,0.,-0.377 01378,0.14015441,-0.13555787,-0.14222102,-0.07007691,0.13555787,-0.142 22102,-0.07007691,0.,0.71363234,0.,0.00156278,-0.01413291,0.00135232,- 0.00078048,-0.01413340,-0.00135232,-0.00078048,-0.01413340,0.,0.111738 53,-0.08618323,-0.09676816,-0.05586903,-0.08618317,0.09676816,-0.05586 903,-0.08618317,0.,-0.00000243,0.35756206,-0.03642120,0.,0.,-0.1547480 6,0.06831631,0.02855511,-0.15474806,-0.06831631,-0.02855511,0.00072524 ,0.,0.,0.00166067,0.00054010,-0.02013372,0.00166067,-0.00054010,0.0201 3372,-0.05337124,0.,0.,0.39524103,0.,-0.19419063,0.03297316,0.06831637 ,-0.07586358,-0.01648616,-0.06831637,-0.07586359,-0.01648616,0.,0.0019 7213,0.02324858,0.00054005,0.00103703,-0.01162430,-0.00054005,0.001037 03,-0.01162430,0.,-0.05336949,-0.00000215,0.,0.39524103,0.,0.04136265, -0.04198184,0.03582289,-0.02068211,-0.04198105,-0.03582288,-0.02068211 ,-0.04198105,0.,0.00269736,-0.00485127,-0.00233593,-0.00134871,-0.0048 5093,0.00233593,-0.00134871,-0.00485093,0.,0.00000275,-0.05661194,0.,0 .00000052,0.19710673||0.,0.00011337,-0.00004582,0.00009818,-0.00005668 ,-0.00004582,-0.00009818,-0.00005668,-0.00004582,0.,-0.00010405,0.0000 5855,0.00009011,0.00005202,0.00005855,-0.00009011,0.00005202,0.0000585 5,0.,0.,-0.00008398,0.,0.,0.00004579|||@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 18 18:05:32 2014.