Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3308. 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. 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 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 11-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Day 4\JLS_NH3BH3_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=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 Frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0.95076 1.0968 H -0.82338 -0.47538 1.0968 H 0.82338 -0.47538 1.0968 H 0. -1.17098 -1.24175 H -1.0141 0.58549 -1.24175 H 1.0141 0.58549 -1.24175 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 0.950757 1.096796 2 1 0 -0.823380 -0.475379 1.096796 3 1 0 0.823380 -0.475379 1.096796 4 1 0 0.000000 -1.170983 -1.241749 5 1 0 -1.014101 0.585492 -1.241749 6 1 0 1.014101 0.585492 -1.241749 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646760 0.000000 3 H 1.646760 1.646760 0.000000 4 H 3.157621 2.574998 2.574998 0.000000 5 H 2.574997 2.574998 3.157622 2.028202 0.000000 6 H 2.574997 3.157622 2.574998 2.028202 2.028202 7 N 1.018603 1.018603 1.018603 2.294338 2.294338 8 B 2.244871 2.244872 2.244872 1.210040 1.210040 6 7 8 6 H 0.000000 7 N 2.294338 0.000000 8 B 1.210040 1.668064 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 0.950757 0.000000 1.096796 2 1 0 -0.475379 0.823380 1.096796 3 1 0 -0.475379 -0.823380 1.096796 4 1 0 -1.170983 0.000000 -1.241749 5 1 0 0.585492 1.014101 -1.241749 6 1 0 0.585491 -1.014101 -1.241749 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936799 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4687517 17.4993161 17.4993161 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 40.4350239505 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= 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2589559. 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) = -83.2246889354 A.U. after 12 cycles NFock= 12 Conv=0.37D-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=2559269. 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 7.32D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.69D-09 3.39D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.74D-12 6.91D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.48D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (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 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16339 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 0.418971 -0.021358 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418971 -0.021358 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021358 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766714 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766714 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766714 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417343 0.417343 0.417343 7 8 1 H 0.338484 -0.017535 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027546 0.417343 5 H -0.027546 0.417343 6 H -0.027546 0.417343 7 N 6.475918 0.182849 8 B 0.182849 3.582089 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116958 5 H -0.116958 6 H -0.116958 7 N -0.591583 8 B 0.035637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315235 8 B -0.315235 APT charges: 1 1 H 0.180591 2 H 0.180591 3 H 0.180591 4 H -0.235383 5 H -0.235385 6 H -0.235385 7 N -0.363330 8 B 0.527713 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178444 8 B -0.178440 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3554 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5918 YYY= 0.0000 ZZZ= 18.3936 XYY= -1.5918 XXY= 0.0000 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.2962 ZZZZ= -106.7225 XXXY= 0.0000 XXXZ= 0.7843 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5233 YYZZ= -23.5233 XXYZ= 0.0000 YYXZ= -0.7843 ZZXY= 0.0000 N-N= 4.043502395048D+01 E-N=-2.729566254310D+02 KE= 8.236639954904D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.953 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 --- -0.0253 -0.0030 0.0011 17.0356 17.0379 36.8912 Low frequencies --- 265.7448 632.2122 639.3345 Diagonal vibrational polarizability: 2.5468308 2.5468276 5.0258778 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 E Frequencies -- 265.7448 632.2122 639.3345 Red. masses -- 1.0078 5.0013 1.0452 Frc consts -- 0.0419 1.1778 0.2517 IR Inten -- 0.0000 14.0334 3.5501 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.45 0.00 0.00 0.00 0.36 0.00 0.21 0.00 2 1 -0.39 -0.22 0.00 0.00 0.00 0.36 0.02 0.18 -0.51 3 1 0.39 -0.22 0.00 0.00 0.00 0.36 -0.02 0.18 0.51 4 1 0.00 0.36 0.00 -0.03 0.00 -0.29 0.00 0.15 0.00 5 1 0.32 -0.18 0.00 0.02 0.03 -0.29 -0.02 0.12 0.40 6 1 -0.32 -0.18 0.00 0.02 -0.03 -0.29 0.02 0.12 -0.40 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 -- 639.3348 1069.3451 1069.3452 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5508 40.5053 40.5045 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.00 0.59 0.00 0.13 0.00 0.07 0.00 -0.45 2 1 -0.20 -0.02 -0.29 0.03 0.08 -0.39 0.11 0.03 0.22 3 1 -0.20 0.02 -0.29 -0.03 0.08 0.39 0.11 -0.03 0.22 4 1 -0.11 0.00 0.46 0.00 -0.17 0.00 -0.04 0.00 0.63 5 1 -0.14 0.02 -0.23 0.06 -0.07 -0.55 -0.14 0.06 -0.31 6 1 -0.14 -0.02 -0.23 -0.06 -0.07 0.55 -0.14 -0.06 -0.31 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 A E E Frequencies -- 1196.4637 1203.7712 1203.7712 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0485 3.4981 3.4983 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 2 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.01 3 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.01 0.01 4 1 -0.17 0.00 0.55 0.00 0.75 0.00 -0.13 0.00 0.28 5 1 0.09 0.15 0.55 -0.38 0.09 -0.24 0.53 -0.38 -0.14 6 1 0.09 -0.15 0.55 0.38 0.09 0.24 0.53 0.38 -0.14 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 0.00 10 11 12 A E E Frequencies -- 1329.3240 1676.2171 1676.2172 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5335 27.5513 27.5518 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.53 -0.15 0.00 0.29 0.00 0.75 0.00 2 1 0.11 -0.18 0.53 0.52 0.39 -0.14 0.39 0.08 0.25 3 1 0.11 0.18 0.53 0.52 -0.39 -0.14 -0.39 0.08 -0.25 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 5 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 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 A E E Frequencies -- 2470.3474 2530.2935 2530.2939 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2159 4.2159 IR Inten -- 67.2101 231.3285 231.3226 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 4 1 0.56 0.00 0.15 0.00 0.02 0.00 0.78 0.00 0.21 5 1 -0.28 -0.48 0.15 -0.35 -0.58 0.19 0.18 0.35 -0.11 6 1 -0.28 0.48 0.15 0.35 -0.58 -0.19 0.18 -0.35 -0.11 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 0.00 0.10 0.00 -0.10 0.00 0.00 16 17 18 A E E Frequencies -- 3462.6775 3579.6218 3579.6218 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2552 8.2449 8.2449 IR Inten -- 2.5091 27.9220 27.9225 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.00 0.18 0.76 0.00 0.28 0.00 -0.02 0.00 2 1 -0.27 0.47 0.18 0.18 -0.34 -0.14 -0.34 0.57 0.25 3 1 -0.27 -0.47 0.18 0.18 0.34 -0.14 0.34 0.57 -0.25 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 7 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 -0.08 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 -- 24.56475 103.13210 103.13210 X 0.00000 -0.28735 0.95783 Y 0.00000 0.95783 0.28735 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52594 0.83983 0.83983 Rotational constants (GHZ): 73.46875 17.49932 17.49932 Zero-point vibrational energy 183949.4 (Joules/Mol) 43.96496 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.35 909.61 919.86 919.86 1538.55 (Kelvin) 1538.55 1721.44 1731.96 1731.96 1912.60 2411.70 2411.70 3554.27 3640.52 3640.52 4982.01 5150.27 5150.27 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.047603 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.177086 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 57.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.598 6.045 3.095 Vibration 1 0.672 1.736 1.624 Q Log10(Q) Ln(Q) Total Bot 0.127131D-21 -21.895749 -50.416826 Total V=0 0.214166D+11 10.330751 23.787434 Vib (Bot) 0.968795D-32 -32.013768 -73.714425 Vib (Bot) 1 0.728812D+00 -0.137384 -0.316339 Vib (V=0) 0.163205D+01 0.212733 0.489835 Vib (V=0) 1 0.138384D+01 0.141085 0.324860 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192875D+04 3.285275 7.564626 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000041 -0.000097255 -0.000051753 2 1 0.000084201 0.000048660 -0.000051748 3 1 -0.000084242 0.000048589 -0.000051748 4 1 0.000000148 0.000114501 0.000039891 5 1 0.000099084 -0.000057374 0.000039885 6 1 -0.000099233 -0.000057117 0.000039885 7 7 0.000000000 0.000000001 0.000056503 8 5 0.000000000 -0.000000004 -0.000020912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114501 RMS 0.000059210 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 0.05834 Eigenvalues --- 0.05834 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14023 0.19805 0.30421 0.50806 0.50806 Eigenvalues --- 0.61174 0.94708 0.94708 Angle between quadratic step and forces= 45.60 degrees. ClnCor: largest displacement from symmetrization is 9.80D-08 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 6. TrRot= 0.000000 0.000000 0.000008 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 0.00004 0.00004 0.00004 Y1 1.79667 -0.00010 0.00000 -0.00015 -0.00015 1.79652 Z1 2.07264 -0.00005 0.00000 -0.00058 -0.00057 2.07207 X2 -1.55596 0.00008 0.00000 0.00011 0.00011 -1.55585 Y2 -0.89834 0.00005 0.00000 0.00011 0.00011 -0.89823 Z2 2.07264 -0.00005 0.00000 -0.00058 -0.00057 2.07207 X3 1.55596 -0.00008 0.00000 -0.00015 -0.00015 1.55581 Y3 -0.89834 0.00005 0.00000 0.00004 0.00004 -0.89829 Z3 2.07264 -0.00005 0.00000 -0.00058 -0.00057 2.07207 X4 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 Y4 -2.21284 0.00011 0.00000 0.00050 0.00050 -2.21234 Z4 -2.34657 0.00004 0.00000 0.00051 0.00052 -2.34605 X5 -1.91637 0.00010 0.00000 0.00042 0.00042 -1.91596 Y5 1.10642 -0.00006 0.00000 -0.00027 -0.00027 1.10614 Z5 -2.34657 0.00004 0.00000 0.00051 0.00052 -2.34605 X6 1.91637 -0.00010 0.00000 -0.00045 -0.00045 1.91593 Y6 1.10642 -0.00006 0.00000 -0.00022 -0.00022 1.10620 Z6 -2.34657 0.00004 0.00000 0.00051 0.00052 -2.34605 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 0.00006 0.00000 -0.00027 -0.00026 1.38163 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 -0.00002 0.00000 0.00041 0.00042 -1.76988 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-1.711030D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JLS12|11- Dec-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine scf=conver=9||NH3BH3 Frequency||0,1|H,0.,0.950757,1.096796|H,- 0.8233797148,-0.4753785,1.096796|H,0.8233797148,-0.4753785,1.096796|H, 0.,-1.170983,-1.241749|H,-1.0141010254,0.5854915,-1.241749|H,1.0141010 254,0.5854915,-1.241749|N,0.,0.,0.731265|B,0.,0.,-0.936799||Version=EM 64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=3.737e-010|RMSF=5.921e-00 5|ZeroPoint=0.0700626|Thermal=0.0739032|Dipole=0.,0.,2.1894922|DipoleD eriv=0.2038125,-0.0000002,-0.0000006,0.0000004,0.1719116,-0.0372377,0. ,-0.0605697,0.1660498,0.179887,-0.0138141,0.0322499,-0.0138132,0.19583 69,0.0186189,0.0524521,0.0302849,0.1660499,0.1798868,0.0138134,-0.0322 493,0.0138137,0.195837,0.0186199,-0.052452,0.0302849,0.1660499,-0.1045 615,0.0000006,-0.0000009,0.0000004,-0.4051375,-0.0880192,-0.0000016,0. 0138506,-0.1964511,-0.3299991,0.1301525,-0.0762255,0.1301537,-0.179706 3,0.0440106,0.0119984,-0.0069242,-0.1964499,-0.3299982,-0.1301528,0.07 62264,-0.1301544,-0.1797072,0.0440091,-0.0119968,-0.0069269,-0.1964499 ,-0.1986404,0.0000001,0.,-0.0000001,-0.1986436,-0.0000019,0.,0.0000021 ,-0.6927065,0.3996227,0.0000004,0.,-0.0000004,0.3996122,-0.0000012,0., -0.0000012,0.783905|Polar=24.1101416,0.,24.1098853,0.,0.0000711,22.953 2431|PG=C03 [C3(B1N1),X(H6)]|NImag=0||0.05919474,0.00000014,0.40265957 ,0.00000205,0.12832544,0.08769124,0.00221887,0.00282289,-0.00035753,0. 31679348,-0.03194570,-0.01459497,0.01582319,0.14872456,0.14506083,-0.0 1388261,-0.00760236,0.00306549,-0.11113412,-0.06416095,0.08769124,0.00 221904,-0.00282299,0.00035747,-0.02300206,0.01738439,-0.01352452,0.316 79324,0.03194560,-0.01459514,0.01582387,-0.01738419,0.01062595,-0.0082 2122,-0.14872470,0.14506107,0.01388205,-0.00760197,0.00306549,0.013525 14,-0.00822152,0.00306549,0.11113207,-0.06416450,0.08769124,0.00081827 ,0.00000002,0.,-0.00015961,0.00018155,-0.00071311,-0.00015952,-0.00018 182,0.00071294,0.03141752,0.,0.00165384,0.00131672,0.00034905,-0.00047 264,-0.00089773,-0.00034909,-0.00047256,-0.00089755,-0.00000113,0.2089 2341,-0.00000001,0.00002749,-0.00667893,-0.00056665,-0.00033089,0.0019 1922,0.00056668,-0.00033121,0.00191888,0.00000043,0.04800225,0.0502079 6,-0.00062414,-0.00008085,-0.00042090,-0.00016441,0.00035191,-0.001133 77,0.00144494,-0.00036181,0.00114031,0.00204164,0.00092024,0.00053334, 0.16454790,0.00008664,-0.00000811,0.00106643,0.00018464,-0.00046767,-0 .00016865,-0.00036183,0.00102718,-0.00065836,0.01632449,-0.00791458,0. 00553240,-0.07686174,0.07579301,-0.00000323,0.00065618,0.00191922,-0.0 0057018,-0.00032516,0.00191888,0.00002381,-0.00001373,-0.00667893,0.00 505778,-0.00230415,0.00436091,0.04157096,-0.02400150,0.05020796,-0.000 62419,0.00008081,0.00042083,0.00144496,0.00036181,-0.00114031,-0.00016 462,-0.00035194,0.00113401,0.00204166,-0.00092022,-0.00053344,-0.01289 271,-0.00770214,0.00452453,0.16454596,-0.00008646,-0.00000789,0.001066 20,0.00036180,0.00102715,-0.00065836,-0.00018445,-0.00046762,-0.000168 71,-0.01632448,-0.00791460,0.00553224,0.00770212,0.00701976,-0.0032280 9,0.07686287,0.07579496,0.00000350,0.00065637,0.00191888,-0.00002380,- 0.00001376,-0.00667893,0.00056988,-0.00032529,0.00191922,-0.00505787,- 0.00230431,0.00436091,-0.00452434,-0.00322809,0.00436091,-0.04157139,- 0.02400076,0.05020796,-0.06393053,-0.00000003,-0.00000190,-0.29878932, -0.13559568,0.12138051,-0.29878918,0.13559586,-0.12137860,0.00042333,0 .00000003,-0.00000019,0.00038309,0.00002313,-0.02206340,0.00038324,-0. 00002333,0.02206359,0.71366507,-0.00000013,-0.37707552,-0.14015703,-0. 13559573,-0.14221667,0.07007687,0.13559570,-0.14221681,0.07008017,0.00 000014,0.00036973,-0.02547666,0.00002323,0.00041001,0.01273850,-0.0000 2320,0.00040986,0.01273816,0.,0.71366506,-0.00000170,-0.11176843,-0.08 611446,0.09679524,0.05588276,-0.08611447,-0.09679354,0.05588571,-0.086 11447,0.00000011,-0.00155952,-0.01414389,-0.00135057,0.00077966,-0.014 14380,0.00135046,0.00077985,-0.01414380,0.,-0.00000011,0.35726754,0.00 072796,0.,-0.00000002,0.00165811,0.00053713,0.02014794,0.00165820,-0.0 0053698,-0.02014791,-0.03642325,0.00000112,-0.00000015,-0.15473605,0.0 6830678,-0.02854038,-0.15473403,-0.06830804,0.02854053,-0.05334581,0., 0.,0.39519437,-0.00000010,0.00196822,-0.02326478,0.00053704,0.00103806 ,0.01163238,-0.00053709,0.00103798,0.01163242,0.00000122,-0.19417265,- 0.03295563,0.06830693,-0.07585961,0.01647798,-0.06830801,-0.07586164,0 .01647772,0.,-0.05334575,0.00000005,0.,0.39519545,-0.00000003,-0.00269 261,-0.00486688,0.00233183,0.00134626,-0.00486682,-0.00233180,0.001346 31,-0.00486682,-0.00000028,-0.04135562,-0.04194511,-0.03581515,0.02067 812,-0.04194522,0.03581543,0.02067763,-0.04194522,0.,0.00000009,-0.056 49280,0.,-0.00000025,0.19692892||-0.00000004,0.00009725,0.00005175,-0. 00008420,-0.00004866,0.00005175,0.00008424,-0.00004859,0.00005175,-0.0 0000015,-0.00011450,-0.00003989,-0.00009908,0.00005737,-0.00003988,0.0 0009923,0.00005712,-0.00003988,0.,0.,-0.00005650,0.,0.,0.00002091|||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 11 16:30:13 2014.