Entering Link 1 = C:\G09W\l1.exe PID= 1136. 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. 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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 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 29-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\avc110\Desktop\3RD YEAR LAB\BH3_FREQ_AVC.chk ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 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=-5/1,2,3; 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=1,31=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_FREQ_AVC ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B -1.06606 0.73574 0. H 0.12626 0.73574 0. H -1.66223 1.76832 0. H -1.66223 -0.29684 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 -1.066061 0.735740 0.000000 2 1 0 0.126260 0.735740 0.000000 3 1 0 -1.662232 1.768317 0.000000 4 1 0 -1.662232 -0.296837 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192321 0.000000 3 H 1.192323 2.065168 0.000000 4 H 1.192323 2.065168 2.065154 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Rotational constants (GHZ): 235.1565949 235.1523418 117.5772342 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260270450 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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. Symmetry not used in FoFCou. 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=1020451. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153237448 A.U. after 8 cycles Convg = 0.3226D-08 -V/T = 2.0113 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 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=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=929686. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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= 1.92D-05 2.27D-03. 11 vectors produced by pass 3 Test12= 6.93D-16 6.67D-09 XBig12= 1.38D-08 6.06D-05. 9 vectors produced by pass 4 Test12= 6.93D-16 6.67D-09 XBig12= 5.43D-12 1.19D-06. 3 vectors produced by pass 5 Test12= 6.93D-16 6.67D-09 XBig12= 1.50D-15 1.88D-08. Inverted reduced A of dimension 59 with in-core refinement. Isotropic polarizability for W= 0.000000 13.31 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. ********************************************************************** Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35080 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90328 0.90329 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57603 1.62061 Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39234 2.39235 Alpha virt. eigenvalues -- 2.55213 2.55215 3.00183 3.24488 3.24489 Alpha virt. eigenvalues -- 3.46267 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673014 0.410815 0.410814 0.410814 2 H 0.410815 0.671539 -0.025421 -0.025421 3 H 0.410814 -0.025421 0.671545 -0.025422 4 H 0.410814 -0.025421 -0.025422 0.671545 Mulliken atomic charges: 1 1 B 0.094543 2 H -0.031512 3 H -0.031515 4 H -0.031515 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.513679 2 H -0.171215 3 H -0.171232 4 H -0.171232 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 81.7582 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= 1.3598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.9518 YYY= -19.9027 ZZZ= 0.0000 XYY= 9.4993 XXY= -6.6342 XXZ= 0.0000 XZZ= 7.4384 YZZ= -5.1336 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -84.5052 YYYY= -51.8205 ZZZZ= -6.6224 XXXY= 21.3010 XXXZ= 0.0000 YYYX= 20.9671 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.3983 XXZZ= -13.0203 YYZZ= -8.8675 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.4727 N-N= 7.426027045008D+00 E-N=-7.542480353019D+01 KE= 2.631793084607D+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 --- -18.7412 0.0007 0.0007 0.0008 12.4957 12.6461 Low frequencies --- 1162.9784 1213.1790 1213.2325 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 -- 1162.9784 1213.1790 1213.2325 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9986 0.9601 0.9602 IR Inten -- 92.5514 14.0573 14.0607 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 -- 2582.2650 2715.4103 2715.4467 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9595 4.8976 4.8977 IR Inten -- 0.0000 126.3292 126.3228 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.11 0.00 0.11 0.00 0.00 2 1 0.58 0.00 0.00 0.00 0.02 0.00 -0.81 0.00 0.00 3 1 -0.29 0.50 0.00 0.36 -0.60 0.00 -0.19 0.36 0.00 4 1 -0.29 -0.50 0.00 -0.36 -0.60 0.00 -0.19 -0.36 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 -- 7.67464 7.67477 15.34941 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 2. Rotational temperatures (Kelvin) 11.28572 11.28552 5.64281 Rotational constants (GHZ): 235.15659 235.15234 117.57723 Zero-point vibrational energy 69398.4 (Joules/Mol) 16.58662 (Kcal/Mol) Vibrational temperatures: 1673.26 1745.49 1745.57 3715.30 3906.86 (Kelvin) 3906.92 Zero-point correction= 0.026432 (Hartree/Particle) Thermal correction to Energy= 0.029316 Thermal correction to Enthalpy= 0.030261 Thermal correction to Gibbs Free Energy= 0.007844 Sum of electronic and zero-point Energies= -26.588891 Sum of electronic and thermal Energies= -26.586007 Sum of electronic and thermal Enthalpies= -26.585063 Sum of electronic and thermal Free Energies= -26.607480 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.396 6.587 47.180 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 13.189 Vibrational 16.619 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.246670D-03 -3.607883 -8.307459 Total V=0 0.354962D+09 8.550181 19.687520 Vib (Bot) 0.701490D-12 -12.153978 -27.985569 Vib (V=0) 0.100945D+01 0.004087 0.009410 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.170186D+03 2.230924 5.136892 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000001201 0.000000000 0.000000000 2 1 0.000005055 0.000000000 0.000000000 3 1 -0.000001927 0.000004228 0.000000000 4 1 -0.000001927 -0.000004228 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005055 RMS 0.000002418 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 0.41908 Y1 0.00000 0.41908 Z1 0.00000 0.00000 0.12141 X2 -0.23904 0.00000 0.00000 0.25067 Y2 0.00000 -0.04036 0.00000 0.00000 0.03344 Z2 0.00000 0.00000 -0.04047 0.00000 0.00000 X3 -0.09002 0.08603 0.00000 -0.00582 0.01731 Y3 0.08603 -0.18936 0.00000 -0.00125 0.00346 Z3 0.00000 0.00000 -0.04047 0.00000 0.00000 X4 -0.09002 -0.08603 0.00000 -0.00582 -0.01731 Y4 -0.08603 -0.18936 0.00000 0.00125 0.00346 Z4 0.00000 0.00000 -0.04047 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01350 X3 0.00000 0.08775 Y3 0.00000 -0.09406 0.19636 Z3 0.01349 0.00000 0.00000 0.01348 X4 0.00000 0.00809 0.00928 0.00000 0.08775 Y4 0.00000 -0.00928 -0.01045 0.00000 0.09406 Z4 0.01349 0.00000 0.00000 0.01350 0.00000 Y4 Z4 Y4 0.19636 Z4 0.00000 0.01348 ITU= 0 Eigenvalues --- 0.07544 0.07545 0.13869 0.25432 0.56259 Eigenvalues --- 0.56259 Angle between quadratic step and forces= 12.51 degrees. Linear search not attempted -- first point. TrRot= -0.000001 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 -2.01456 0.00000 0.00000 0.00000 0.00000 -2.01457 Y1 1.39035 0.00000 0.00000 0.00000 0.00000 1.39035 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.23860 0.00001 0.00000 0.00002 0.00002 0.23861 Y2 1.39035 0.00000 0.00000 0.00000 0.00000 1.39035 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.14116 0.00000 0.00000 0.00000 -0.00001 -3.14117 Y3 3.34163 0.00000 0.00000 0.00002 0.00002 3.34165 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.14116 0.00000 0.00000 0.00000 -0.00001 -3.14117 Y4 -0.56094 0.00000 0.00000 -0.00002 -0.00002 -0.56096 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.384885D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP73|Freq|RB3LYP|6-31G(d,p)|B1H3|AVC110|29-Jan-2013|0|| # freq b3lyp/6-31g(d,p) nosymm geom=connectivity||BH3_FREQ_AVC||0,1|B, -1.066061,0.73574,0.|H,0.12626,0.73574,0.|H,-1.662232,1.768317,0.|H,-1 .662232,-0.296837,0.||Version=EM64W-G09RevC.01|HF=-26.6153237|RMSD=3.2 26e-009|RMSF=2.418e-006|ZeroPoint=0.0264325|Thermal=0.0293163|Dipole=0 .0000084,0.,0.|DipoleDeriv=0.5332318,0.,0.,0.,0.5332604,0.,0.,0.,0.474 5447,-0.2677836,0.,0.,0.,-0.0876968,0.,0.,0.,-0.1581658,-0.1327241,0.0 779365,0.,0.0779603,-0.2227818,0.,0.,0.,-0.1581895,-0.1327241,-0.07793 65,0.,-0.0779603,-0.2227818,0.,0.,0.,-0.1581895|Polar=15.8691346,0.,15 .8689685,0.,0.,8.1841518|PG=C02V [C2(B1H1),SGV(H2)]|NImag=0||0.4190754 4,0.,0.41907787,0.,0.,0.12141080,-0.23903512,0.,0.,0.25067011,0.,-0.04 036010,0.,0.,0.03344460,0.,0.,-0.04047270,0.,0.,0.01349578,-0.09002016 ,0.08603025,0.,-0.00581750,0.01730851,0.,0.08774704,0.08603082,-0.1893 5889,0.,-0.00124949,0.00345775,0.,-0.09406004,0.19635550,0.,0.,-0.0404 6905,0.,0.,0.01348846,0.,0.,0.01348360,-0.09002016,-0.08603025,0.,-0.0 0581750,-0.01730851,0.,0.00809062,0.00927872,0.,0.08774704,-0.08603082 ,-0.18935889,0.,0.00124949,0.00345775,0.,-0.00927872,-0.01045436,0.,0. 09406004,0.19635550,0.,0.,-0.04046905,0.,0.,0.01348846,0.,0.,0.0134969 9,0.,0.,0.01348360||0.00000120,0.,0.,-0.00000505,0.,0.,0.00000193,-0.0 0000423,0.,0.00000193,0.00000423,0.|||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball 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 Tue Jan 29 19:20:41 2013.