Entering Link 1 = C:\G09W\l1.exe PID= 3580. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 20-Feb-2013 ****************************************** %chk=H:\3rdyearlab\BH3\NH3BH3\NH3BH3_frequency.chk ----------------------------------------- # 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=-5/1,2,3; 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; ------------------- BH3NH3_optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.09685 0.39536 -0.86463 H -1.09676 -0.94652 0.08996 H -1.09678 0.55115 0.77472 H 1.24181 -0.48721 1.06482 H 1.2418 -0.67858 -0.95434 H 1.24175 1.1658 -0.11048 N -0.73126 -0.00001 0. B 0.93677 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 -1.096853 0.395364 -0.864633 2 1 0 -1.096761 -0.946523 0.089962 3 1 0 -1.096783 0.551147 0.774717 4 1 0 1.241814 -0.487206 1.064822 5 1 0 1.241802 -0.678582 -0.954335 6 1 0 1.241745 1.165796 -0.110478 7 7 0 -0.731260 -0.000008 -0.000001 8 5 0 0.936772 0.000012 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646788 0.000000 3 H 1.646735 1.646786 0.000000 4 H 3.157703 2.574929 2.575145 0.000000 5 H 2.575017 2.575117 3.157663 2.028206 0.000000 6 H 2.575142 3.157638 2.574894 2.028237 2.028257 7 N 1.018610 1.018614 1.018610 2.294391 2.294382 8 B 2.244885 2.244834 2.244838 1.210082 1.210070 6 7 8 6 H 0.000000 7 N 2.294352 0.000000 8 B 1.210068 1.668032 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 -1.096853 0.398532 -0.863177 2 1 0 -1.096761 -0.946847 0.086490 3 1 0 -1.096783 0.548302 0.776733 4 1 0 1.241814 -0.491108 1.063028 5 1 0 1.241802 -0.675077 -0.956817 6 1 0 1.241745 1.166193 -0.106202 7 7 0 -0.731260 -0.000008 -0.000001 8 5 0 0.936772 0.000012 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4670161 17.4995488 17.4994091 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4348667880 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246893058 A.U. after 11 cycles Convg = 0.6222D-08 -V/T = 2.0104 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=2497791. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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 1.06D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.00D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.40D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.14D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.09D-07. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 23.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.10579 0.10580 0.18569 0.22062 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65295 0.66862 0.78871 0.80132 Alpha virt. eigenvalues -- 0.80132 0.88737 0.95652 0.95654 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54900 1.54901 Alpha virt. eigenvalues -- 1.66067 1.76068 1.76070 2.00514 2.08658 Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27027 2.29435 Alpha virt. eigenvalues -- 2.44306 2.44307 2.44801 2.69147 2.69150 Alpha virt. eigenvalues -- 2.72446 2.90637 2.90641 3.04012 3.16335 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 0.418975 -0.021356 -0.021360 0.003400 -0.001440 -0.001438 2 H -0.021356 0.418966 -0.021355 -0.001440 -0.001438 0.003400 3 H -0.021360 -0.021355 0.418970 -0.001438 0.003400 -0.001440 4 H 0.003400 -0.001440 -0.001438 0.766731 -0.020040 -0.020039 5 H -0.001440 -0.001438 0.003400 -0.020040 0.766710 -0.020034 6 H -0.001438 0.003400 -0.001440 -0.020039 -0.020034 0.766729 7 N 0.338483 0.338483 0.338483 -0.027541 -0.027543 -0.027547 8 B -0.017535 -0.017537 -0.017537 0.417335 0.417341 0.417336 7 8 1 H 0.338483 -0.017535 2 H 0.338483 -0.017537 3 H 0.338483 -0.017537 4 H -0.027541 0.417335 5 H -0.027543 0.417341 6 H -0.027547 0.417336 7 N 6.475903 0.182861 8 B 0.182861 3.582095 Mulliken atomic charges: 1 1 H 0.302273 2 H 0.302279 3 H 0.302278 4 H -0.116967 5 H -0.116957 6 H -0.116967 7 N -0.591580 8 B 0.035641 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315249 8 B -0.315249 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180588 2 H 0.180591 3 H 0.180590 4 H -0.235398 5 H -0.235387 6 H -0.235423 7 N -0.363311 8 B 0.527751 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N 0.178457 8 B -0.178457 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5654 Y= -0.0001 Z= 0.0000 Tot= 5.5654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5751 ZZ= -15.5754 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1779 ZZ= 0.1776 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3946 YYY= -1.5332 ZZZ= -0.4291 XYY= -8.1091 XXY= 0.0002 XXZ= -0.0002 XZZ= -8.1090 YZZ= 1.5328 YYZ= 0.4292 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7240 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= -0.0004 XXXZ= 0.0002 YYYX= 0.7550 YYYZ= 0.0000 ZZZX= 0.2118 ZZZY= 0.0001 XXYY= -23.5237 XXZZ= -23.5237 YYZZ= -11.4324 XXYZ= -0.0001 YYXZ= -0.2120 ZZXY= -0.7552 N-N= 4.043486678798D+01 E-N=-2.729561679991D+02 KE= 8.236627226999D+01 Exact polarizability: 22.955 0.000 24.111 0.000 0.000 24.111 Approx polarizability: 26.343 -0.001 31.245 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 --- -0.0005 0.0008 0.0012 17.4171 22.7293 39.8973 Low frequencies --- 266.0358 632.3835 639.0933 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 -- 266.0355 632.3833 639.0932 Red. masses -- 1.0078 4.9958 1.0452 Frc consts -- 0.0420 1.1771 0.2515 IR Inten -- 0.0000 13.9918 3.5550 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.41 -0.19 0.37 0.00 0.00 0.57 0.11 -0.13 2 1 0.00 0.04 0.45 0.36 0.00 0.00 -0.40 0.10 -0.16 3 1 0.00 0.37 -0.26 0.36 0.00 0.00 -0.17 0.14 -0.16 4 1 0.00 -0.33 -0.15 -0.28 0.01 -0.03 0.45 0.08 -0.08 5 1 0.00 0.30 -0.21 -0.29 0.02 0.02 -0.13 0.10 -0.11 6 1 0.00 0.03 0.36 -0.29 -0.03 0.00 -0.31 0.06 -0.12 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.03 0.04 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 -- 640.2278 1069.1217 1069.5822 Red. masses -- 1.0452 1.3344 1.3349 Frc consts -- 0.2524 0.8987 0.8998 IR Inten -- 3.5552 40.4879 40.5614 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.17 0.12 -0.44 -0.05 0.05 0.09 -0.11 -0.07 2 1 -0.43 0.14 0.13 0.30 -0.04 0.10 0.33 -0.06 -0.08 3 1 0.56 0.15 0.10 0.14 -0.09 0.09 -0.42 -0.07 -0.03 4 1 -0.10 0.13 0.08 0.62 0.05 -0.02 -0.13 0.15 0.08 5 1 0.44 0.10 0.06 -0.19 0.12 -0.10 0.60 0.06 0.00 6 1 -0.34 0.09 0.10 -0.42 0.01 -0.13 -0.47 0.04 0.11 7 7 0.00 -0.04 -0.03 0.00 0.06 -0.08 0.00 0.08 0.06 8 5 0.00 -0.02 -0.02 0.00 -0.08 0.11 0.00 -0.11 -0.08 7 8 9 A A A Frequencies -- 1196.7528 1203.6330 1203.9650 Red. masses -- 1.1453 1.0608 1.0608 Frc consts -- 0.9665 0.9055 0.9060 IR Inten -- 108.8520 3.5137 3.4934 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.00 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 0.02 0.00 0.00 0.00 -0.01 0.01 4 1 0.55 0.08 -0.16 0.15 0.59 0.19 -0.22 0.35 0.28 5 1 0.54 0.09 0.15 -0.29 -0.13 -0.07 -0.02 0.61 -0.44 6 1 0.55 -0.17 0.03 0.11 0.01 0.68 0.26 -0.15 -0.30 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 -- 1329.7250 1676.2093 1676.3312 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2285 1.7474 1.7475 IR Inten -- 113.7025 27.5533 27.5409 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.09 -0.19 0.27 0.31 -0.01 -0.11 0.61 0.34 2 1 0.53 -0.21 0.02 -0.04 0.09 0.74 0.28 -0.14 0.12 3 1 0.53 0.12 0.17 -0.22 -0.44 0.17 -0.18 0.43 -0.41 4 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 5 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 7 7 -0.11 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 0.00 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 -- 2470.2051 2530.0475 2530.2988 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6736 4.2150 4.2158 IR Inten -- 67.2480 231.3622 231.3486 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 -0.23 0.51 0.21 -0.32 0.69 -0.04 0.05 -0.15 5 1 0.15 -0.32 -0.46 -0.14 0.31 0.42 -0.16 0.33 0.48 6 1 0.15 0.55 -0.05 -0.07 -0.24 0.01 0.20 0.74 -0.07 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 0.02 -0.10 0.00 -0.10 -0.02 16 17 18 A A A Frequencies -- 3462.4152 3579.1948 3579.2784 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2541 8.2428 8.2433 IR Inten -- 2.5098 27.9254 27.9208 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.23 0.50 0.27 -0.30 0.65 0.10 -0.12 0.23 2 1 0.18 0.55 -0.05 -0.22 -0.58 0.04 0.18 0.49 -0.06 3 1 0.18 -0.32 -0.45 -0.05 0.09 0.10 -0.28 0.43 0.62 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.06 -0.06 0.00 -0.06 -0.06 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 -- 24.56533 103.13073 103.13155 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) 3.52586 0.83984 0.83984 Rotational constants (GHZ): 73.46702 17.49955 17.49941 Zero-point vibrational energy 183952.8 (Joules/Mol) 43.96576 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.77 909.86 919.51 921.14 1538.23 (Kelvin) 1538.89 1721.86 1731.76 1732.23 1913.18 2411.69 2411.86 3554.07 3640.17 3640.53 4981.64 5149.66 5149.78 Zero-point correction= 0.070064 (Hartree/Particle) Thermal correction to Energy= 0.073904 Thermal correction to Enthalpy= 0.074848 Thermal correction to Gibbs Free Energy= 0.046568 Sum of electronic and zero-point Energies= -83.154625 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.004 59.521 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.042 3.092 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.380595D-21 -21.419537 -49.320307 Total V=0 0.642027D+11 10.807553 24.885311 Vib (Bot) 0.966767D-32 -32.014678 -73.716521 Vib (Bot) 1 0.727909D+00 -0.137923 -0.317579 Vib (V=0) 0.163084D+01 0.212412 0.489097 Vib (V=0) 1 0.138309D+01 0.140851 0.324322 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 0.000062396 -0.000043065 0.000097853 2 1 0.000064796 0.000110578 -0.000010925 3 1 0.000052241 -0.000069208 -0.000079020 4 1 -0.000052243 0.000052661 -0.000117957 5 1 -0.000045663 0.000073577 0.000096669 6 1 -0.000053037 -0.000125672 0.000005643 7 7 -0.000086211 -0.000006531 -0.000008444 8 5 0.000057720 0.000007660 0.000016179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125672 RMS 0.000068230 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 0.01758 0.01765 0.04248 0.05834 Eigenvalues --- 0.05837 0.08907 0.08908 0.12361 0.14022 Eigenvalues --- 0.14024 0.19815 0.30432 0.50797 0.50807 Eigenvalues --- 0.61177 0.94683 0.94692 Angle between quadratic step and forces= 63.88 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000009 0.000011 -0.000001 -0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07275 0.00006 0.00000 0.00070 0.00071 -2.07204 Y1 0.74713 -0.00004 0.00000 0.00083 0.00085 0.74798 Z1 -1.63392 0.00010 0.00000 0.00053 0.00054 -1.63338 X2 -2.07258 0.00006 0.00000 0.00072 0.00072 -2.07186 Y2 -1.78867 0.00011 0.00000 0.00007 0.00008 -1.78859 Z2 0.17000 -0.00001 0.00000 -0.00099 -0.00098 0.16903 X3 -2.07262 0.00005 0.00000 0.00046 0.00046 -2.07216 Y3 1.04152 -0.00007 0.00000 -0.00095 -0.00094 1.04058 Z3 1.46400 -0.00008 0.00000 0.00047 0.00048 1.46448 X4 2.34669 -0.00005 0.00000 -0.00061 -0.00062 2.34607 Y4 -0.92069 0.00005 0.00000 0.00088 0.00088 -0.91980 Z4 2.01222 -0.00012 0.00000 -0.00014 -0.00013 2.01209 X5 2.34667 -0.00005 0.00000 -0.00065 -0.00065 2.34601 Y5 -1.28233 0.00007 0.00000 -0.00034 -0.00033 -1.28266 Z5 -1.80343 0.00010 0.00000 0.00086 0.00087 -1.80256 X6 2.34656 -0.00005 0.00000 -0.00056 -0.00056 2.34600 Y6 2.20304 -0.00013 0.00000 -0.00061 -0.00060 2.20243 Z6 -0.20877 0.00001 0.00000 -0.00087 -0.00086 -0.20963 X7 -1.38188 -0.00009 0.00000 0.00023 0.00023 -1.38165 Y7 -0.00002 -0.00001 0.00000 0.00003 0.00004 0.00003 Z7 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00003 X8 1.77024 0.00006 0.00000 -0.00030 -0.00030 1.76995 Y8 0.00002 0.00001 0.00000 0.00001 0.00002 0.00004 Z8 -0.00002 0.00002 0.00000 0.00004 0.00006 0.00004 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000977 0.001800 YES RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-2.123575D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-265|Freq|RB3LYP|6-31G(d,p)|B1H6N1|AJG110|20-Feb-2013|0|| # freq b3lyp/6-31g(d,p) geom=connectivity||BH3NH3_optimisation||0,1|H, -1.096853,0.395364,-0.864633|H,-1.096761,-0.946523,0.089962|H,-1.09678 3,0.551147,0.774717|H,1.241814,-0.487206,1.064822|H,1.241802,-0.678582 ,-0.954335|H,1.241745,1.165796,-0.110478|N,-0.73126,-0.000008,-0.00000 1|B,0.936772,0.000012,-0.00001||Version=EM64W-G09RevC.01|State=1-A|HF= -83.2246893|RMSD=6.222e-009|RMSF=6.823e-005|ZeroPoint=0.0700639|Therma l=0.0739037|Dipole=-2.1895985,-0.0000229,0.0000111|DipoleDeriv=0.16602 86,0.0251769,-0.0550818,0.0154894,0.198288,0.0120679,-0.0338505,0.0120 516,0.177448,0.1660482,-0.0602728,0.0056944,-0.0370847,0.1722001,0.003 0088,0.0035188,0.0030154,0.2035244,0.166051,0.0351108,0.0493443,0.0215 677,0.1931047,-0.0150671,0.030341,-0.0150779,0.1826137,-0.196437,-0.00 57579,0.012597,0.0366282,-0.1566149,0.1137434,-0.0800344,0.113703,-0.3 531431,-0.1964453,-0.0080158,-0.0112591,0.0509987,-0.2055002,-0.141972 ,0.0717438,-0.1419593,-0.3042161,-0.1965077,0.0137542,-0.0013334,-0.08 76731,-0.4024898,0.0282292,0.0082838,0.0282421,-0.1072708,-0.6926673,- 0.0000652,0.0000284,0.0000165,-0.1986602,-0.000037,0.0000134,-0.000006 5,-0.1986068,0.7839295,0.0000699,0.0000102,0.0000573,0.3996723,0.00002 67,-0.0000161,0.0000317,0.3996507|Polar=22.9545664,-0.0000134,24.11113 92,0.0003149,-0.0003142,24.1110688|PG=C01 [X(B1H6N1)]|NImag=0||0.08766 003,-0.05337796,0.11854258,0.11668953,-0.12985207,0.34319601,0.0030767 3,0.01579799,-0.00114759,0.08775391,-0.00626724,-0.01171265,-0.0014815 6,0.12775197,0.39948072,0.01454829,0.03327352,-0.00068225,-0.01211355, -0.03232784,0.06227420,0.00306696,-0.00946492,-0.01268378,0.00305809,- 0.00887756,-0.01310336,0.08772460,-0.00690208,0.01032733,0.01421469,0. 01572351,-0.01718846,-0.03009487,-0.07436786,0.17459525,0.01423843,-0. 02055003,-0.02270893,-0.00185067,0.00466076,0.00481135,-0.10453116,0.1 6219536,0.28721100,-0.00667705,-0.00001104,0.00002519,0.00191538,0.000 65924,-0.00007118,0.00191814,-0.00037996,-0.00053375,0.05016085,-0.000 54815,0.00096210,-0.00031710,0.00102028,-0.00001151,0.00002736,-0.0002 7614,-0.00041184,0.00020539,-0.02000658,0.06212661,0.00119825,-0.00031 648,0.00150969,-0.00052627,-0.00013732,-0.00062165,-0.00111161,0.00037 697,-0.00021879,0.04363068,-0.06715313,0.17813994,0.00190884,-0.000266 83,0.00059807,0.00191709,0.00065315,-0.00005296,-0.00667928,-0.0000167 7,-0.00002195,0.00436499,-0.00363776,-0.00419967,0.05026280,-0.0000527 2,-0.00051245,-0.00014802,0.00109190,-0.00001408,-0.00014335,-0.000762 99,0.00109966,0.00039385,-0.00278230,0.00684342,0.00583012,-0.02780152 ,0.09103426,0.00113939,-0.00031655,-0.00011493,0.00031790,0.00001913,- 0.00062157,-0.00107303,0.00039464,0.00137312,0.00480552,-0.00957673,-0 .01271491,-0.03912026,0.08381301,0.14930471,0.00192656,-0.00028085,0.0 0060019,-0.00667704,0.00002899,-0.00000358,0.00191544,-0.00038229,-0.0 0053761,0.00435427,0.00557256,0.00000869,0.00436323,0.00545177,-0.0010 5007,0.05026636,-0.00082497,-0.00051981,-0.00030863,0.00131340,0.00164 769,-0.00007839,-0.00096011,-0.00041923,0.00037486,-0.00181756,-0.0062 1126,0.00170265,-0.00277764,-0.00943422,0.00016764,0.04781212,0.207331 85,0.00078941,-0.00015105,-0.00011311,-0.00012485,-0.00007752,0.000824 95,-0.00062409,0.00020425,-0.00021059,0.00525926,0.01709793,0.00032830 ,-0.00481634,-0.01523162,0.00357327,-0.00451525,-0.01666501,0.03300704 ,-0.08609120,0.04647585,-0.10162985,-0.08621476,-0.11126583,0.01052943 ,-0.08615003,0.06476729,0.09103544,-0.01414677,0.00064382,-0.00142076, -0.01412465,0.00090169,0.00127041,-0.01412167,-0.00154945,0.00016886,0 .35745936,0.05831202,-0.11802678,0.11836865,-0.13957120,-0.37415595,0. 02945791,0.08121977,-0.16915009,-0.14786439,0.01059476,0.00041667,0.00 001362,0.01476095,0.00040429,-0.00002817,-0.02534043,0.00037653,0.0000 1511,0.00007328,0.71350078,-0.12745457,0.11837651,-0.32284489,0.013238 02,0.02946365,-0.06672061,0.11417578,-0.14787522,-0.27180947,-0.023167 09,0.00002174,0.00037955,0.02076008,-0.00002778,0.00039042,0.00239912, 0.00000144,0.00041950,0.00005736,0.00003431,0.71355789,-0.00487088,0.0 0112776,-0.00245175,-0.00482940,-0.00268271,0.00026691,-0.00485394,0.0 0155816,0.00220126,-0.04188981,0.01723197,-0.03757931,-0.04201302,0.02 395418,0.03371014,-0.04202715,-0.04119579,0.00386300,-0.05661028,-0.00 004916,-0.00000872,0.19709448,0.00966110,0.00093969,-0.00047596,-0.023 12783,0.00195425,-0.00011433,0.01348981,0.00114738,0.00058419,0.013743 45,-0.06371419,0.05968357,0.01908642,-0.08942089,-0.07447297,-0.032861 87,-0.19277157,0.01480792,-0.00004666,-0.05336545,0.00000534,0.0000555 8,0.39523078,-0.02114873,-0.00046385,0.00175841,0.00220700,-0.00011929 ,0.00073558,0.01895127,0.00058418,0.00155231,-0.02994863,0.05969454,-0 .16680212,0.02685301,-0.07448621,-0.14119011,0.00309851,0.01480544,-0. 03782937,-0.00001089,0.00000295,-0.05337240,-0.00000153,-0.00001777,0. 39514771||-0.00006240,0.00004307,-0.00009785,-0.00006480,-0.00011058,0 .00001092,-0.00005224,0.00006921,0.00007902,0.00005224,-0.00005266,0.0 0011796,0.00004566,-0.00007358,-0.00009667,0.00005304,0.00012567,-0.00 000564,0.00008621,0.00000653,0.00000844,-0.00005772,-0.00000766,-0.000 01618|||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 20 18:53:34 2013.