Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5764. 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 15-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\tew111\Computational\Inorganic\NH3BH3\new bh3 keywords fre q.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=con ver=9 ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------- BH3 frequency keywords ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0.03279 1.29508 0. H 1.22511 1.29508 0. H -0.56337 2.32766 0. H -0.56337 0.2625 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 5 0 0.032787 1.295082 0.000000 2 1 0 1.225105 1.295082 0.000000 3 1 0 -0.563372 2.327660 0.000000 4 1 0 -0.563372 0.262504 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192318 0.000000 3 H 1.192318 2.065156 0.000000 4 H 1.192318 2.065156 2.065156 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Rotational constants (GHZ): 235.1562863 235.1561394 117.5781064 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260545904 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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 off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.55D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=992383. 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) = -26.6153236358 A.U. after 8 cycles NFock= 8 Conv=0.98D-09 -V/T= 2.0113 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=969059. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 6.93D-16 6.67D-09 XBig12= 8.58D+00 2.15D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.93D-16 6.67D-09 XBig12= 3.59D-02 1.05D-01. 12 vectors produced by pass 2 Test12= 6.93D-16 6.67D-09 XBig12= 1.91D-05 2.27D-03. 11 vectors produced by pass 3 Test12= 6.93D-16 6.67D-09 XBig12= 1.39D-08 6.06D-05. 9 vectors produced by pass 4 Test12= 6.93D-16 6.67D-09 XBig12= 5.44D-12 1.19D-06. 3 vectors produced by pass 5 Test12= 6.93D-16 6.67D-09 XBig12= 1.50D-15 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 59 with 12 vectors. Isotropic polarizability for W= 0.000000 13.31 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. ********************************************************************** Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57603 1.62062 Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39235 2.39235 Alpha virt. eigenvalues -- 2.55215 2.55215 3.00184 3.24489 3.24489 Alpha virt. eigenvalues -- 3.46266 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673011 0.410815 0.410815 0.410815 2 H 0.410815 0.671544 -0.025422 -0.025422 3 H 0.410815 -0.025422 0.671544 -0.025422 4 H 0.410815 -0.025422 -0.025422 0.671544 Mulliken charges: 1 1 B 0.094545 2 H -0.031515 3 H -0.031515 4 H -0.031515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513688 2 H -0.171226 3 H -0.171231 4 H -0.171231 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 81.7725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0171 ZZ= -6.9774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7734 YYY= -35.0335 ZZZ= 0.0000 XYY= -0.4091 XXY= -11.6778 XXZ= 0.0000 XZZ= -0.2288 YZZ= -9.0363 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5772 YYYY= -113.2764 ZZZZ= -6.6224 XXXY= -1.0017 XXXZ= 0.0000 YYYX= -1.5896 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.6522 XXZZ= -5.0980 YYZZ= -16.7933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2963 N-N= 7.426054590440D+00 E-N=-7.542486983475D+01 KE= 2.631794508235D+01 Exact polarizability: 15.869 0.000 15.869 0.000 0.000 8.184 Approx polarizability: 18.730 0.000 18.730 0.000 0.000 10.593 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 --- -16.0448 -13.0317 -5.3536 -0.0005 -0.0001 0.0006 Low frequencies --- 1162.9728 1213.1393 1213.1564 Diagonal vibrational polarizability: 0.7179728 0.7180134 1.8418034 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 -- 1162.9728 1213.1393 1213.1564 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9986 0.9600 0.9600 IR Inten -- 92.5655 14.0551 14.0559 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.10 0.00 0.00 0.00 -0.10 0.00 2 1 0.00 0.00 -0.57 0.08 0.00 0.00 0.00 0.81 0.00 3 1 0.00 0.00 -0.57 -0.59 -0.39 0.00 0.39 0.14 0.00 4 1 0.00 0.00 -0.57 -0.59 0.39 0.00 -0.39 0.14 0.00 4 5 6 A A A Frequencies -- 2582.5685 2715.6952 2715.7099 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9604 4.8986 4.8986 IR Inten -- 0.0000 126.3274 126.3379 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.58 0.00 0.00 -0.81 0.00 0.00 0.00 0.02 0.00 3 1 -0.29 0.50 0.00 -0.19 0.36 0.00 0.36 -0.60 0.00 4 1 -0.29 -0.50 0.00 -0.19 -0.36 0.00 -0.36 -0.60 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.67465 7.67465 15.34930 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28571 11.28570 5.64285 Rotational constants (GHZ): 235.15629 235.15614 117.57811 Zero-point vibrational energy 69402.8 (Joules/Mol) 16.58767 (Kcal/Mol) Vibrational temperatures: 1673.26 1745.43 1745.46 3715.74 3907.27 (Kelvin) 3907.30 Zero-point correction= 0.026434 (Hartree/Particle) Thermal correction to Energy= 0.029318 Thermal correction to Enthalpy= 0.030262 Thermal correction to Gibbs Free Energy= 0.008883 Sum of electronic and zero-point Energies= -26.588890 Sum of electronic and thermal Energies= -26.586006 Sum of electronic and thermal Enthalpies= -26.585061 Sum of electronic and thermal Free Energies= -26.606441 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.397 6.587 44.997 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.006 Vibrational 16.620 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.820778D-04 -4.085774 -9.407842 Total V=0 0.118319D+09 8.073056 18.588898 Vib (Bot) 0.700257D-12 -12.154743 -27.987329 Vib (V=0) 0.100946D+01 0.004087 0.009411 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567281D+02 1.753798 4.038269 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000291 0.000000000 0.000000000 2 1 0.000004413 0.000000000 0.000000000 3 1 -0.000002061 0.000003607 0.000000000 4 1 -0.000002061 -0.000003607 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004413 RMS 0.000002123 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.41914 Y1 0.00000 0.41915 Z1 0.00000 0.00000 0.12141 X2 -0.23908 0.00000 0.00000 0.25071 Y2 0.00000 -0.04035 0.00000 0.00000 0.03344 Z2 0.00000 0.00000 -0.04047 0.00000 0.00000 X3 -0.09003 0.08605 0.00000 -0.00582 0.01731 Y3 0.08606 -0.18940 0.00000 -0.00125 0.00346 Z3 0.00000 0.00000 -0.04047 0.00000 0.00000 X4 -0.09003 -0.08605 0.00000 -0.00582 -0.01731 Y4 -0.08606 -0.18940 0.00000 0.00125 0.00346 Z4 0.00000 0.00000 -0.04047 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01348 X3 0.00000 0.08776 Y3 0.00000 -0.09409 0.19640 Z3 0.01349 0.00000 0.00000 0.01348 X4 0.00000 0.00809 0.00928 0.00000 0.08776 Y4 0.00000 -0.00928 -0.01046 0.00000 0.09409 Z4 0.01349 0.00000 0.00000 0.01349 0.00000 Y4 Z4 Y4 0.19640 Z4 0.00000 0.01348 ITU= 0 Eigenvalues --- 0.07544 0.07544 0.13869 0.25438 0.56269 Eigenvalues --- 0.56270 Angle between quadratic step and forces= 1.75 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.06196 0.00000 0.00000 0.00000 0.00000 0.06196 Y1 2.44735 0.00000 0.00000 0.00000 0.00000 2.44735 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.31511 0.00000 0.00000 0.00002 0.00002 2.31513 Y2 2.44735 0.00000 0.00000 0.00000 0.00000 2.44735 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.06462 0.00000 0.00000 -0.00001 -0.00001 -1.06463 Y3 4.39864 0.00000 0.00000 0.00001 0.00001 4.39865 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.06462 0.00000 0.00000 -0.00001 -0.00001 -1.06463 Y4 0.49606 0.00000 0.00000 -0.00001 -0.00001 0.49605 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.061412D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d,p)|B1H3|TEW111|15-N ov-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultraf ine scf=conver=9||BH3 frequency keywords||0,1|B,0.032787,1.295082,0.|H ,1.225105,1.295082,0.|H,-0.563372,2.32766,0.|H,-0.563372,0.262504,0.|| Version=EM64W-G09RevD.01|HF=-26.6153236|RMSD=9.803e-010|RMSF=2.123e-00 6|ZeroPoint=0.0264341|Thermal=0.029318|Dipole=0.,0.,0.|DipoleDeriv=0.5 332318,0.,0.,0.,0.5332523,0.,0.,0.,0.474581,-0.2677758,0.,0.,0.,-0.087 7038,0.,0.,0.,-0.1581989,-0.132728,0.0779696,0.,0.0779749,-0.2227742,0 .,0.,0.,-0.158191,-0.132728,-0.0779696,0.,-0.0779749,-0.2227742,0.,0., 0.,-0.158191|Polar=15.8688156,0.,15.8693857,0.,0.,8.1844687|PG=D03H [O (B1),3C2(H1)]|NImag=0||0.41914243,0.,0.41914802,0.,0.,0.12140964,-0.23 907769,0.,0.,0.25071394,0.,-0.04035036,0.,0.,0.03343810,0.,0.,-0.04046 680,0.,0.,0.01348359,-0.09003237,0.08605447,0.,-0.00581813,0.01730975, 0.,0.08775670,0.08605517,-0.18939883,0.,-0.00124594,0.00345613,0.,-0.0 9408673,0.19639869,0.,0.,-0.04047142,0.,0.,0.01349161,0.,0.,0.01348500 ,-0.09003237,-0.08605447,0.,-0.00581813,-0.01730975,0.,0.00809380,0.00 927749,0.,0.08775670,-0.08605517,-0.18939883,0.,0.00124594,0.00345613, 0.,-0.00927749,-0.01045599,0.,0.09408673,0.19639869,0.,0.,-0.04047142, 0.,0.,0.01349161,0.,0.,0.01349482,0.,0.,0.01348500||0.00000029,0.,0.,- 0.00000441,0.,0.,0.00000206,-0.00000361,0.,0.00000206,0.00000361,0.||| @ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 15 17:19:25 2013.