Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3176. 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 02-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kvm12\3rdYearLabs\KVM_NH3BH3_Freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=2,38=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; ------------------- Frequency of NH3BH3 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.9508 -0.0013 H -1.0968 -0.4765 -0.8227 H -1.0968 -0.4743 0.824 H 1.2417 -1.171 0.0016 H 1.2418 0.5841 -1.0149 H 1.2418 0.5868 1.0133 B 0.9368 0. 0. N -0.7313 0. 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 -1.096800 0.950800 -0.001300 2 1 0 -1.096800 -0.476500 -0.822700 3 1 0 -1.096800 -0.474300 0.824000 4 1 0 1.241700 -1.171000 0.001600 5 1 0 1.241800 0.584100 -1.014900 6 1 0 1.241800 0.586800 1.013300 7 5 0 0.936800 0.000000 0.000000 8 7 0 -0.731300 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646780 0.000000 3 H 1.646824 1.646701 0.000000 4 H 3.157630 2.574953 2.574940 0.000000 5 H 2.575054 2.575046 3.157660 2.028213 0.000000 6 H 2.575065 3.157618 2.575037 2.028151 2.028202 7 B 2.244894 2.244864 2.244875 1.210044 1.210050 8 N 1.018633 1.018567 1.018591 2.294335 2.294410 6 7 8 6 H 0.000000 7 B 1.210015 0.000000 8 N 2.294392 1.668100 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 1.096789 -0.847746 0.430532 2 1 0 1.096789 0.051024 -0.949357 3 1 0 1.096789 0.796709 0.518832 4 1 0 -1.241712 1.044068 -0.530236 5 1 0 -1.241811 -0.981223 -0.639064 6 1 0 -1.241811 -0.062773 1.169264 7 5 0 -0.936811 -0.000005 0.000003 8 7 0 0.731289 -0.000005 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4690134 17.4988582 17.4986847 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 40.4347597949 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-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) = -83.2246889318 A.U. after 11 cycles NFock= 11 Conv=0.40D-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=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 1.14D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.75D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 2.91D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.08D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.00D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 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 -- -0.50376 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80135 0.88738 0.95654 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18497 1.18498 1.44146 1.54899 1.54900 Alpha virt. eigenvalues -- 1.66066 1.76069 1.76073 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18088 2.18097 2.27029 2.27030 2.29434 Alpha virt. eigenvalues -- 2.44308 2.44312 2.44801 2.69151 2.69155 Alpha virt. eigenvalues -- 2.72443 2.90640 2.90647 3.04020 3.16342 Alpha virt. eigenvalues -- 3.21876 3.21880 3.40163 3.40169 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418966 -0.021356 -0.021353 0.003400 -0.001438 -0.001439 2 H -0.021356 0.418958 -0.021360 -0.001439 -0.001438 0.003399 3 H -0.021353 -0.021360 0.418960 -0.001438 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001438 0.766726 -0.020037 -0.020041 5 H -0.001438 -0.001438 0.003399 -0.020037 0.766704 -0.020038 6 H -0.001439 0.003399 -0.001439 -0.020041 -0.020038 0.766692 7 B -0.017535 -0.017533 -0.017533 0.417340 0.417342 0.417350 8 N 0.338479 0.338494 0.338489 -0.027549 -0.027542 -0.027541 7 8 1 H -0.017535 0.338479 2 H -0.017533 0.338494 3 H -0.017533 0.338489 4 H 0.417340 -0.027549 5 H 0.417342 -0.027542 6 H 0.417350 -0.027541 7 B 3.582100 0.182842 8 N 0.182842 6.475926 Mulliken charges: 1 1 H 0.302277 2 H 0.302275 3 H 0.302276 4 H -0.116963 5 H -0.116952 6 H -0.116943 7 B 0.035628 8 N -0.591598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315230 8 N 0.315230 APT charges: 1 1 H 0.180602 2 H 0.180603 3 H 0.180604 4 H -0.235395 5 H -0.235385 6 H -0.235375 7 B 0.527723 8 N -0.363378 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178432 8 N 0.178432 Electronic spatial extent (au): = 117.9550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5651 Y= -0.0001 Z= 0.0001 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5749 ZZ= -15.5751 XY= 0.0001 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3556 YY= 0.1779 ZZ= 0.1777 XY= 0.0001 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3934 YYY= -0.2554 ZZZ= -1.5709 XYY= 8.1090 XXY= 0.0001 XXZ= 0.0001 XZZ= 8.1085 YZZ= 0.2551 YYZ= 1.5714 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7259 YYYY= -34.2964 ZZZZ= -34.2953 XXXY= 0.0001 XXXZ= -0.0004 YYYX= -0.1257 YYYZ= -0.0001 ZZZX= -0.7745 ZZZY= -0.0001 XXYY= -23.5237 XXZZ= -23.5237 YYZZ= -11.4319 XXYZ= -0.0001 YYXZ= 0.7741 ZZXY= 0.1258 N-N= 4.043475979488D+01 E-N=-2.729561066288D+02 KE= 8.236640038142D+01 Exact polarizability: 22.953 0.000 24.111 0.000 0.000 24.109 Approx polarizability: 26.342 0.000 31.245 0.000 0.000 31.242 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 --- -0.0014 -0.0013 -0.0006 16.3458 17.9128 36.9512 Low frequencies --- 265.7718 632.1472 639.1492 Diagonal vibrational polarizability: 5.0270403 2.5466056 2.5469551 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 -- 265.7717 632.1472 639.1492 Red. masses -- 1.0078 5.0015 1.0452 Frc consts -- 0.0419 1.1776 0.2516 IR Inten -- 0.0000 14.0377 3.5530 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.20 -0.40 -0.36 0.00 0.00 -0.11 0.06 0.20 2 1 0.00 0.45 0.02 -0.36 0.00 0.00 0.55 0.06 0.17 3 1 0.00 -0.24 0.38 -0.36 0.00 0.00 -0.44 0.03 0.19 4 1 0.00 -0.16 -0.32 0.29 -0.03 0.01 -0.09 0.05 0.14 5 1 0.00 -0.20 0.30 0.29 0.03 0.02 -0.35 0.01 0.13 6 1 0.00 0.36 0.02 0.29 0.00 -0.03 0.43 0.04 0.10 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.01 -0.03 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.01 -0.05 4 5 6 A A A Frequencies -- 639.4434 1069.2727 1069.3634 Red. masses -- 1.0452 1.3344 1.3345 Frc consts -- 0.2518 0.8989 0.8991 IR Inten -- 3.5460 40.4920 40.5102 Atom AN X Y Z X Y Z X Y Z 1 1 0.58 0.17 -0.04 0.06 -0.05 -0.12 -0.44 -0.07 0.02 2 1 -0.19 0.20 -0.05 -0.41 -0.05 -0.07 0.17 -0.12 0.02 3 1 -0.38 0.18 -0.07 0.36 0.00 -0.09 0.27 -0.09 0.06 4 1 0.45 0.11 -0.02 -0.08 0.07 0.15 0.62 0.04 0.00 5 1 -0.30 0.12 -0.06 -0.50 -0.03 0.10 -0.38 0.09 -0.10 6 1 -0.15 0.15 -0.03 0.58 0.06 0.04 -0.24 0.16 -0.01 7 5 0.00 -0.03 0.01 0.00 -0.05 -0.13 0.00 -0.13 0.05 8 7 0.00 -0.05 0.01 0.00 0.04 0.10 0.00 0.10 -0.04 7 8 9 A A A Frequencies -- 1196.4530 1203.7556 1203.8082 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9658 0.9057 0.9058 IR Inten -- 109.0593 3.4967 3.5009 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 2 1 -0.02 0.00 0.00 0.01 0.01 0.00 0.02 -0.01 0.00 3 1 -0.02 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 0.00 4 1 0.55 0.15 -0.08 0.28 0.18 0.06 -0.05 0.31 0.67 5 1 0.55 -0.15 -0.10 -0.10 -0.35 0.62 0.26 -0.25 0.15 6 1 0.55 -0.01 0.17 -0.18 -0.57 -0.12 -0.22 0.49 -0.08 7 5 -0.11 0.00 0.00 0.00 0.06 -0.04 0.00 -0.04 -0.06 8 7 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 10 11 12 A A A Frequencies -- 1329.2466 1676.2150 1676.2276 Red. masses -- 1.1792 1.0555 1.0556 Frc consts -- 1.2275 1.7474 1.7474 IR Inten -- 113.5488 27.5470 27.5622 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.19 -0.10 -0.26 0.01 0.32 0.11 0.36 0.59 2 1 0.53 -0.01 0.21 0.04 0.74 0.06 -0.28 0.11 -0.14 3 1 0.53 -0.18 -0.12 0.23 0.15 -0.45 0.17 -0.40 0.45 4 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.01 5 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 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 0.00 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 2470.3920 2530.2609 2530.4026 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2158 4.2162 IR Inten -- 67.2109 231.3389 231.3128 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 2 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 3 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 4 1 -0.15 0.50 -0.25 -0.18 0.60 -0.31 0.11 -0.36 0.17 5 1 -0.15 -0.47 -0.30 0.19 0.57 0.38 0.10 0.33 0.20 6 1 -0.15 -0.03 0.56 0.00 -0.02 0.01 -0.22 -0.04 0.78 7 5 0.04 0.00 0.00 0.00 -0.10 -0.01 0.00 0.01 -0.10 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 -- 3462.7308 3579.4904 3579.9105 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2554 8.2443 8.2462 IR Inten -- 2.5116 27.9322 27.9300 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.49 -0.25 -0.28 0.67 -0.34 0.05 -0.13 0.05 2 1 -0.18 -0.03 0.55 0.09 0.00 -0.25 -0.27 -0.04 0.72 3 1 -0.18 -0.46 -0.30 0.19 0.41 0.28 0.21 0.49 0.31 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.02 0.00 -0.02 -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 -- 24.56466 103.13480 103.13582 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) 3.52595 0.83981 0.83980 Rotational constants (GHZ): 73.46901 17.49886 17.49868 Zero-point vibrational energy 183950.0 (Joules/Mol) 43.96511 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.39 909.52 919.59 920.02 1538.44 (Kelvin) 1538.57 1721.43 1731.93 1732.01 1912.49 2411.70 2411.71 3554.34 3640.48 3640.68 4982.09 5150.08 5150.69 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= -83.150785 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 20.197 Vibrational 44.598 6.045 3.095 Vibration 1 0.672 1.736 1.624 Q Log10(Q) Ln(Q) Total Bot 0.381302D-21 -21.418731 -49.318450 Total V=0 0.642509D+11 10.807879 24.886061 Vib (Bot) 0.968538D-32 -32.013883 -73.714690 Vib (Bot) 1 0.728728D+00 -0.137434 -0.316454 Vib (V=0) 0.163202D+01 0.212726 0.489821 Vib (V=0) 1 0.138377D+01 0.141063 0.324810 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578641D+04 3.762409 8.663267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000054582 -0.000125387 0.000003104 2 1 0.000042065 0.000039525 0.000056982 3 1 0.000047222 0.000052105 -0.000073201 4 1 -0.000039488 0.000115448 -0.000002334 5 1 -0.000044828 -0.000058773 0.000103552 6 1 -0.000042426 -0.000050042 -0.000091989 7 5 0.000019698 -0.000012075 -0.000009146 8 7 -0.000036825 0.000039197 0.000013031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125387 RMS 0.000058849 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 0.01759 0.01760 0.04247 0.05834 Eigenvalues --- 0.05835 0.08907 0.08908 0.12356 0.14023 Eigenvalues --- 0.14024 0.19803 0.30421 0.50805 0.50811 Eigenvalues --- 0.61172 0.94704 0.94722 Angle between quadratic step and forces= 45.80 degrees. Linear search not attempted -- first point. TrRot= 0.000003 -0.000005 0.000000 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07265 0.00005 0.00000 0.00060 0.00060 -2.07205 Y1 1.79675 -0.00013 0.00000 -0.00022 -0.00022 1.79653 Z1 -0.00246 0.00000 0.00000 0.00002 0.00002 -0.00244 X2 -2.07265 0.00004 0.00000 0.00056 0.00057 -2.07209 Y2 -0.90045 0.00004 0.00000 0.00010 0.00010 -0.90035 Z2 -1.55468 0.00006 0.00000 0.00007 0.00007 -1.55461 X3 -2.07265 0.00005 0.00000 0.00057 0.00057 -2.07208 Y3 -0.89630 0.00005 0.00000 0.00017 0.00017 -0.89613 Z3 1.55713 -0.00007 0.00000 -0.00008 -0.00008 1.55705 X4 2.34647 -0.00004 0.00000 -0.00047 -0.00047 2.34601 Y4 -2.21287 0.00012 0.00000 0.00048 0.00047 -2.21240 Z4 0.00302 0.00000 0.00000 -0.00005 -0.00005 0.00298 X5 2.34666 -0.00004 0.00000 -0.00060 -0.00059 2.34607 Y5 1.10379 -0.00006 0.00000 -0.00025 -0.00026 1.10353 Z5 -1.91788 0.00010 0.00000 0.00046 0.00046 -1.91743 X6 2.34666 -0.00004 0.00000 -0.00060 -0.00060 2.34607 Y6 1.10889 -0.00005 0.00000 -0.00020 -0.00021 1.10868 Z6 1.91486 -0.00009 0.00000 -0.00041 -0.00041 1.91445 X7 1.77030 0.00002 0.00000 -0.00042 -0.00041 1.76988 Y7 0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00005 Z7 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 X8 -1.38196 -0.00004 0.00000 0.00033 0.00033 -1.38163 Y8 0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 Z8 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000604 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-1.745580D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d,p)|B1H6N1|KVM12|02- Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||Frequency of NH3BH3||0,1|H,-1.0968,0.9508,-0.0013|H,-1.0968,- 0.4765,-0.8227|H,-1.0968,-0.4743,0.824|H,1.2417,-1.171,0.0016|H,1.2418 ,0.5841,-1.0149|H,1.2418,0.5868,1.0133|B,0.9368,0.,0.|N,-0.7313,0.,0.| |Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=4.030e-009|RMS F=5.885e-005|ZeroPoint=0.0700629|Thermal=0.0739035|Dipole=-2.1894634,0 .0000406,0.0000164|DipoleDeriv=0.1660601,0.060571,-0.0000762,0.0372419 ,0.171924,0.0000411,-0.0000503,0.0000479,0.2038227,0.166081,-0.0303381 ,-0.0523993,-0.01865,0.195795,-0.0138316,-0.0322075,-0.0138202,0.17993 38,0.1660763,-0.0301937,0.0524857,-0.0185674,0.1958722,0.0137956,0.032 2651,0.0137765,0.1798638,-0.1964563,-0.0138674,0.0000225,0.0880062,-0. 4051625,0.0004139,-0.0001158,0.0004164,-0.1045664,-0.1964527,0.0069093 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00000310,-0.00004207,-0.00003953,-0.00005698,-0.00004722,-0.00005211,0 .00007320,0.00003949,-0.00011545,0.00000233,0.00004483,0.00005877,-0.0 0010355,0.00004243,0.00005004,0.00009199,-0.00001970,0.00001207,0.0000 0915,0.00003682,-0.00003920,-0.00001303|||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 02 16:27:54 2015.