Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1268. 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 10-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\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 freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.01345 1.14384 1.26673 H -1.00644 -0.62426 1.22904 H 1.02162 -0.59995 1.22862 H 0.01088 -0.92681 -1.11705 H -0.82953 0.48902 -1.08612 H 0.81712 0.50876 -1.08646 B 0.00044 -0.02021 0.93658 N -0.00034 0.01578 -0.7311 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 -0.013448 1.143838 1.266734 2 1 0 -1.006437 -0.624258 1.229035 3 1 0 1.021618 -0.599950 1.228617 4 1 0 0.010880 -0.926812 -1.117049 5 1 0 -0.829526 0.489023 -1.086119 6 1 0 0.817115 0.508763 -1.086458 7 5 0 0.000436 -0.020208 0.936581 8 7 0 -0.000340 0.015777 -0.731095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157626 2.574992 2.574991 0.000000 5 H 2.575011 2.575001 3.157626 1.646763 0.000000 6 H 2.575008 3.157624 2.575003 1.646762 1.646759 7 B 1.210040 1.210041 1.210041 2.244869 2.244876 8 N 2.294344 2.294338 2.294338 1.018607 1.018604 6 7 8 6 H 0.000000 7 B 2.244875 0.000000 8 N 1.018602 1.668064 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 1.241756 1.170895 -0.014407 2 1 0 1.241806 -0.573035 1.021122 3 1 0 1.241691 -0.597866 -1.006927 4 1 0 -1.096789 -0.950691 0.011700 5 1 0 -1.096755 0.485420 0.817562 6 1 0 -1.096848 0.465263 -0.829074 7 5 0 0.936799 0.000001 -0.000054 8 7 0 -0.731265 0.000001 0.000042 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686410 17.4992981 17.4992883 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 40.4349886840 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) = -83.2246889337 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 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.96D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.28D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-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 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766712 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766715 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766715 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 7 8 1 H 0.417343 -0.027546 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017535 0.338484 5 H -0.017535 0.338484 6 H -0.017535 0.338484 7 B 3.582089 0.182849 8 N 0.182849 6.475920 Mulliken charges: 1 1 H -0.116957 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302272 6 H 0.302273 7 B 0.035637 8 N -0.591583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315235 8 N 0.315235 APT charges: 1 1 H -0.235383 2 H -0.235387 3 H -0.235388 4 H 0.180592 5 H 0.180590 6 H 0.180590 7 B 0.527714 8 N -0.363329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178444 8 N 0.178444 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5651 Y= 0.0000 Z= 0.0003 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1082 YY= -15.5751 ZZ= -15.5751 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3554 YY= 0.1777 ZZ= 0.1777 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3936 YYY= -1.5907 ZZZ= -0.0571 XYY= -8.1087 XXY= 0.0000 XXZ= 0.0001 XZZ= -8.1087 YZZ= 1.5907 YYZ= 0.0589 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7227 YYYY= -34.2962 ZZZZ= -34.2962 XXXY= -0.0001 XXXZ= 0.0021 YYYX= 0.7838 YYYZ= 0.0000 ZZZX= 0.0309 ZZZY= 0.0001 XXYY= -23.5234 XXZZ= -23.5233 YYZZ= -11.4321 XXYZ= -0.0001 YYXZ= -0.0281 ZZXY= -0.7838 N-N= 4.043498868403D+01 E-N=-2.729565479920D+02 KE= 8.236638886057D+01 Exact polarizability: 22.953 0.000 24.110 0.000 0.000 24.110 Approx polarizability: 26.342 0.000 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 --- 0.0006 0.0011 0.0015 16.8372 17.4093 37.2732 Low frequencies --- 265.8194 632.2112 639.3256 Diagonal vibrational polarizability: 5.0258059 2.5468555 2.5467439 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 -- 265.8194 632.2112 639.3256 Red. masses -- 1.0078 5.0013 1.0452 Frc consts -- 0.0420 1.1778 0.2517 IR Inten -- 0.0000 14.0333 3.5515 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.36 0.29 0.03 0.00 0.45 -0.11 -0.03 2 1 0.00 -0.32 -0.18 0.29 -0.02 0.03 -0.15 -0.14 -0.04 3 1 0.00 0.31 -0.19 0.29 -0.02 -0.03 -0.30 -0.14 0.00 4 1 0.00 0.01 0.45 -0.36 0.00 0.00 0.57 -0.17 -0.04 5 1 0.00 0.39 -0.23 -0.36 0.00 0.00 -0.39 -0.20 -0.02 6 1 0.00 -0.39 -0.22 -0.36 0.00 0.00 -0.19 -0.20 -0.05 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 0.03 0.01 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 0.05 0.01 4 5 6 A A A Frequencies -- 639.3753 1069.3431 1069.3577 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5483 40.5042 40.5083 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.02 -0.15 0.60 -0.04 -0.05 -0.18 0.01 -0.16 2 1 0.43 0.01 -0.11 -0.15 -0.15 -0.07 0.61 -0.02 -0.05 3 1 -0.34 0.05 -0.12 -0.45 -0.11 0.04 -0.44 0.09 -0.08 4 1 -0.12 0.03 -0.21 -0.43 0.07 0.03 0.12 -0.02 0.12 5 1 -0.44 0.05 -0.18 0.32 0.10 0.00 0.31 -0.05 0.09 6 1 0.56 0.02 -0.18 0.11 0.12 0.05 -0.43 -0.01 0.07 7 5 0.00 -0.01 0.03 0.00 0.13 0.04 0.00 -0.04 0.13 8 7 0.00 -0.01 0.05 0.00 -0.10 -0.03 0.00 0.03 -0.10 7 8 9 A A A Frequencies -- 1196.4695 1203.7755 1203.7895 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0440 3.4976 3.4977 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 -0.17 0.00 -0.17 0.09 0.59 0.22 -0.10 0.46 2 1 0.55 0.08 -0.15 0.28 -0.02 -0.16 0.04 0.66 0.35 3 1 0.55 0.09 0.15 -0.11 -0.62 0.31 -0.26 0.18 -0.25 4 1 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 5 1 -0.02 0.00 0.00 0.01 0.01 -0.01 0.02 -0.01 0.00 6 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 7 5 -0.11 0.00 0.00 0.00 0.04 -0.06 0.00 -0.06 -0.04 8 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1329.3281 1676.2197 1676.2285 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5362 27.5510 27.5528 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 2 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 4 1 0.53 -0.21 0.00 -0.27 0.14 -0.28 -0.11 0.06 0.69 5 1 0.53 0.11 0.18 0.22 -0.34 0.34 -0.18 -0.55 0.22 6 1 0.53 0.10 -0.18 0.04 -0.64 -0.38 0.28 0.17 -0.08 7 5 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 8 7 -0.11 0.00 0.00 0.00 0.06 0.02 0.00 0.02 -0.06 13 14 15 A A A Frequencies -- 2470.3561 2530.2834 2530.3087 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2159 IR Inten -- 67.2104 231.3331 231.3226 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.56 -0.01 -0.01 -0.04 -0.01 0.21 0.78 -0.01 2 1 0.15 -0.27 0.49 0.19 -0.35 0.60 -0.10 0.16 -0.32 3 1 0.15 -0.28 -0.48 -0.18 0.34 0.56 -0.12 0.20 0.37 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 7 5 -0.04 0.00 0.00 0.00 0.00 -0.10 0.00 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3462.6511 3579.5760 3579.6196 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2551 8.2447 8.2449 IR Inten -- 2.5089 27.9217 27.9226 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 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.18 0.55 -0.01 0.28 0.76 -0.01 0.03 0.09 0.02 5 1 0.18 -0.28 -0.47 -0.17 0.22 0.40 0.23 -0.32 -0.52 6 1 0.18 -0.27 0.48 -0.11 0.14 -0.27 -0.26 0.35 -0.61 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.04 0.00 0.00 0.00 -0.08 -0.01 0.00 -0.01 0.08 ------------------- - 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56478 103.13221 103.13226 X 1.00000 0.00000 0.00006 Y 0.00000 1.00000 0.00000 Z -0.00006 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46864 17.49930 17.49929 Zero-point vibrational energy 183950.0 (Joules/Mol) 43.96510 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.45 909.61 919.85 919.92 1538.54 (Kelvin) 1538.57 1721.45 1731.96 1731.98 1912.60 2411.70 2411.72 3554.29 3640.51 3640.55 4981.98 5150.21 5150.27 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074848 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= -83.149841 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 59.524 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381244D-21 -21.418797 -49.318602 Total V=0 0.642407D+11 10.807810 24.885902 Vib (Bot) 0.968418D-32 -32.013937 -73.714815 Vib (Bot) 1 0.728580D+00 -0.137523 -0.316658 Vib (V=0) 0.163181D+01 0.212669 0.489689 Vib (V=0) 1 0.138365D+01 0.141025 0.324722 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001320 -0.000114321 -0.000043269 2 1 0.000098587 0.000059767 -0.000038655 3 1 -0.000100012 0.000057410 -0.000038705 4 1 -0.000001106 0.000099245 0.000055227 5 1 0.000085232 -0.000048913 0.000050976 6 1 -0.000083118 -0.000050575 0.000050456 7 5 -0.000000049 -0.000000473 0.000021594 8 7 -0.000000854 -0.000002140 -0.000057623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114321 RMS 0.000059682 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 --- 0.00269 0.01760 0.01760 0.04247 0.05835 Eigenvalues --- 0.05835 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14023 0.19805 0.30422 0.50806 0.50807 Eigenvalues --- 0.61173 0.94706 0.94708 Angle between quadratic step and forces= 45.63 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000001 -0.000007 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.02541 0.00000 0.00000 0.00000 0.00000 -0.02542 Y1 2.16154 -0.00011 0.00000 -0.00049 -0.00049 2.16105 Z1 2.39378 -0.00004 0.00000 -0.00054 -0.00055 2.39323 X2 -1.90189 0.00010 0.00000 0.00043 0.00043 -1.90146 Y2 -1.17968 0.00006 0.00000 0.00026 0.00026 -1.17942 Z2 2.32254 -0.00004 0.00000 -0.00050 -0.00051 2.32203 X3 1.93058 -0.00010 0.00000 -0.00043 -0.00043 1.93015 Y3 -1.13374 0.00006 0.00000 0.00027 0.00026 -1.13348 Z3 2.32175 -0.00004 0.00000 -0.00050 -0.00051 2.32124 X4 0.02056 0.00000 0.00000 -0.00001 -0.00001 0.02055 Y4 -1.75142 0.00010 0.00000 0.00015 0.00015 -1.75128 Z4 -2.11092 0.00006 0.00000 0.00057 0.00057 -2.11035 X5 -1.56758 0.00009 0.00000 0.00014 0.00014 -1.56744 Y5 0.92412 -0.00005 0.00000 -0.00008 -0.00008 0.92404 Z5 -2.05247 0.00005 0.00000 0.00059 0.00058 -2.05189 X6 1.54412 -0.00008 0.00000 -0.00012 -0.00012 1.54400 Y6 0.96142 -0.00005 0.00000 -0.00010 -0.00010 0.96133 Z6 -2.05311 0.00005 0.00000 0.00058 0.00057 -2.05253 X7 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 Y7 -0.03819 0.00000 0.00000 0.00000 0.00000 -0.03818 Z7 1.76988 0.00002 0.00000 -0.00041 -0.00041 1.76947 X8 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 Y8 0.02981 0.00000 0.00000 -0.00001 -0.00001 0.02980 Z8 -1.38157 -0.00006 0.00000 0.00027 0.00026 -1.38131 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-1.730768D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP70|Freq|RB3LYP|6-31G(d,p)|B1H6N1|KR411|1 0-Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9||NH3BH3 freq||0,1|H,-0.013448,1.143838,1.266734|H,-1.0064 37,-0.624258,1.229035|H,1.021618,-0.59995,1.228617|H,0.01088,-0.926812 ,-1.117049|H,-0.829526,0.489023,-1.086119|H,0.817115,0.508763,-1.08645 8|B,0.000436,-0.020208,0.936581|N,-0.00034,0.015777,-0.731095||Version =EM64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=3.610e-010|RMSF=5.968e -005|ZeroPoint=0.0700629|Thermal=0.0739033|Dipole=-0.0010184,0.0472316 ,-2.1889856|DipoleDeriv=-0.1046058,0.0035843,0.0010893,0.0035635,-0.40 33955,-0.0924807,-0.000132,0.0093809,-0.1981482,-0.3268342,-0.1335231, 0.0728892,-0.1316117,-0.1836727,0.0452574,-0.0146987,-0.0067318,-0.195 653,-0.3331298,0.1299373,-0.0738972,0.1280464,-0.1774034,0.0434452,0.0 14912,-0.0064308,-0.1956293,0.2038095,0.0003451,0.0004362,0.0003497,0. 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78,-0.04361789,0.03411615,0.02035212,-0.04117479,-0.03454568,0.0195025 6,-0.04114804,0.00002909,-0.00253270,-0.00542512,-0.00236162,0.0014392 8,-0.00457882,0.00232394,0.00149557,-0.00458777,-0.00009326,0.00428011 ,0.19702363,0.00042320,-0.00000647,0.00029853,0.00039459,-0.00049585,0 .02189684,0.00037173,0.00050271,-0.02221553,-0.06397739,0.00366081,0.0 0174803,-0.30211558,0.13630763,-0.11919715,-0.29541739,-0.13997697,0.1 1763679,-0.05334635,0.00000002,-0.00000153,0.71366719,-0.00001153,0.00 094625,-0.02514936,-0.00004639,0.00010505,0.01330896,0.00005823,0.0001 1826,0.01278024,0.00365503,-0.37145061,-0.14629636,0.13577953,-0.14162 212,0.06735965,-0.13944301,-0.14823531,0.07025523,0.00000002,-0.053346 64,0.00006785,0.00000812,0.71348512,0.00001162,-0.00123375,-0.01472037 ,0.00133377,0.00110325,-0.01384994,-0.00136575,0.00107060,-0.01384043, 0.00140787,-0.11791015,-0.09167684,-0.09444939,0.05346043,-0.08338186, 0.09322941,0.05576695,-0.08347031,-0.00000155,0.00006889,-0.05649119,- 0.00016598,0.00767378,0.35743094||-0.00000132,0.00011432,0.00004327,-0 .00009859,-0.00005977,0.00003866,0.00010001,-0.00005741,0.00003871,0.0 0000111,-0.00009925,-0.00005523,-0.00008523,0.00004891,-0.00005098,0.0 0008312,0.00005058,-0.00005046,0.00000005,0.00000047,-0.00002159,0.000 00085,0.00000214,0.00005762|||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 10 18:46:59 2013.