Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5548. 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 15-Nov-2013 ****************************************** %chk=E:\3rdyearlab\BH3 again\optbh3again.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 freq jk ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00002 0. H 0.47839 1.09214 0. H 0.70661 -0.96036 0. H -1.185 -0.13187 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 0.000000 0.000016 0.000000 2 1 0 0.478387 1.092142 0.000000 3 1 0 0.706610 -0.960359 0.000000 4 1 0 -1.184997 -0.131865 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192306 0.000000 3 H 1.192316 2.065150 0.000000 4 H 1.192313 2.065197 2.065086 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 235.1734780 235.1440587 117.5793837 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 7.4260949266 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) = -26.6153235992 A.U. after 8 cycles NFock= 8 Conv=0.80D-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 1.84D-03. 11 vectors produced by pass 3 Test12= 6.93D-16 6.67D-09 XBig12= 9.40D-09 3.45D-05. 10 vectors produced by pass 4 Test12= 6.93D-16 6.67D-09 XBig12= 1.03D-12 4.78D-07. 1 vectors produced by pass 5 Test12= 6.93D-16 6.67D-09 XBig12= 2.42D-16 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 58 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 -0.35080 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17928 0.17930 0.38114 Alpha virt. eigenvalues -- 0.38115 0.44413 0.47384 0.90327 0.90331 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17086 1.57603 1.62059 Alpha virt. eigenvalues -- 1.62067 2.00618 2.21193 2.39232 2.39238 Alpha virt. eigenvalues -- 2.55212 2.55220 3.00185 3.24488 3.24494 Alpha virt. eigenvalues -- 3.46266 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673009 0.410817 0.410815 0.410816 2 H 0.410817 0.671535 -0.025422 -0.025418 3 H 0.410815 -0.025422 0.671550 -0.025426 4 H 0.410816 -0.025418 -0.025426 0.671544 Mulliken charges: 1 1 B 0.094543 2 H -0.031512 3 H -0.031517 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 0.513686 2 H -0.171219 3 H -0.171238 4 H -0.171230 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0170 ZZ= -6.9774 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6798 ZZ= 1.3598 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1073 YYY= 0.0371 ZZZ= 0.0000 XYY= 0.1073 XXY= -0.0370 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5337 YYYY= -22.5338 ZZZZ= -6.6224 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5112 XXZZ= -5.0904 YYZZ= -5.0904 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.426094926632D+00 E-N=-7.542496689622D+01 KE= 2.631796508205D+01 Exact polarizability: 15.869 0.000 15.869 0.000 0.000 8.184 Approx polarizability: 18.729 0.000 18.729 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 --- -19.8756 -16.8659 -9.5975 0.0004 0.0004 0.0008 Low frequencies --- 1162.9125 1213.0851 1213.1692 Diagonal vibrational polarizability: 0.7180175 0.7179883 1.8419929 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 -- 1162.9125 1213.0851 1213.1692 Red. masses -- 1.2531 1.1072 1.1071 Frc consts -- 0.9985 0.9599 0.9601 IR Inten -- 92.5655 14.0546 14.0558 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 -0.09 0.04 0.00 0.04 0.09 0.00 2 1 0.00 0.00 -0.57 0.74 -0.32 0.00 0.01 0.08 0.00 3 1 0.00 0.00 -0.57 0.27 0.29 0.00 -0.60 -0.39 0.00 4 1 0.00 0.00 -0.57 -0.02 -0.43 0.00 0.12 -0.68 0.00 4 5 6 A A A Frequencies -- 2582.5414 2715.6358 2715.7177 Red. masses -- 1.0078 1.1273 1.1274 Frc consts -- 3.9603 4.8983 4.8987 IR Inten -- 0.0000 126.3451 126.3186 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.07 -0.08 0.00 0.08 0.07 0.00 2 1 0.23 0.53 0.00 0.15 0.31 0.00 -0.29 -0.67 0.00 3 1 0.34 -0.47 0.00 -0.48 0.65 0.00 0.05 -0.05 0.00 4 1 -0.57 -0.06 0.00 -0.46 -0.06 0.00 -0.66 -0.07 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 -- 7.67408 7.67504 15.34913 X 0.58811 0.80878 0.00000 Y 0.80878 -0.58811 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 11.28653 11.28512 5.64291 Rotational constants (GHZ): 235.17348 235.14406 117.57938 Zero-point vibrational energy 69401.7 (Joules/Mol) 16.58741 (Kcal/Mol) Vibrational temperatures: 1673.17 1745.36 1745.48 3715.70 3907.19 (Kelvin) 3907.31 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= 0.007191 Sum of electronic and zero-point Energies= -26.588890 Sum of electronic and thermal Energies= -26.586006 Sum of electronic and thermal Enthalpies= -26.585062 Sum of electronic and thermal Free Energies= -26.608133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.397 6.587 48.557 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 14.566 Vibrational 16.620 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.492674D-03 -3.307440 -7.615662 Total V=0 0.709906D+09 8.851201 20.380643 Vib (Bot) 0.700563D-12 -12.154553 -27.986893 Vib (V=0) 0.100946D+01 0.004088 0.009413 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.340363D+03 2.531942 5.830012 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000310 -0.000013189 0.000000000 2 1 0.000000696 0.000009226 0.000000000 3 1 0.000007303 -0.000002691 0.000000000 4 1 -0.000007689 0.000006655 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013189 RMS 0.000005942 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 0.41913 Y1 0.00003 0.41914 Z1 0.00000 0.00000 0.12140 X2 -0.07234 -0.07304 0.00000 0.06841 Y2 -0.07304 -0.20709 0.00000 0.07986 0.21574 Z2 0.00000 0.00000 -0.04046 0.00000 0.00000 X3 -0.11014 0.09486 0.00000 0.00787 -0.00724 Y3 0.09486 -0.16927 0.00000 0.01132 -0.01023 Z3 0.00000 0.00000 -0.04047 0.00000 0.00000 X4 -0.23665 -0.02185 0.00000 -0.00394 0.00042 Y4 -0.02185 -0.04278 0.00000 -0.01813 0.00158 Z4 0.00000 0.00000 -0.04047 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01348 X3 0.00000 0.10975 Y3 0.00000 -0.10371 0.17439 Z3 0.01349 0.00000 0.00000 0.01348 X4 0.00000 -0.00747 -0.00246 0.00000 0.24806 Y4 0.00000 0.01610 0.00511 0.00000 0.02388 Z4 0.01349 0.00000 0.00000 0.01349 0.00000 Y4 Z4 Y4 0.03609 Z4 0.00000 0.01348 ITU= 0 Eigenvalues --- 0.07543 0.07544 0.13868 0.25437 0.56266 Eigenvalues --- 0.56271 Angle between quadratic step and forces= 40.92 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000014 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00003 -0.00001 0.00000 -0.00005 -0.00006 -0.00003 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.90402 0.00000 0.00000 -0.00004 -0.00004 0.90398 Y2 2.06385 0.00001 0.00000 0.00002 0.00000 2.06385 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.33530 0.00001 0.00000 0.00008 0.00008 1.33538 Y3 -1.81482 0.00000 0.00000 -0.00001 -0.00003 -1.81484 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.23932 -0.00001 0.00000 -0.00004 -0.00004 -2.23936 Y4 -0.24919 0.00001 0.00000 0.00010 0.00009 -0.24910 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-1.177014D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RB3LYP|6-31G(d,p)|B1H3|JK1911|15-N ov-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultraf ine scf=conver=9||BH3 freq jk||0,1|B,0.,0.000016,0.|H,0.478387,1.09214 2,0.|H,0.70661,-0.960359,0.|H,-1.184997,-0.131865,0.||Version=EM64W-G0 9RevD.01|HF=-26.6153236|RMSD=8.021e-010|RMSF=5.942e-006|ZeroPoint=0.02 64337|Thermal=0.0293176|Dipole=0.0000003,0.0000246,0.|DipoleDeriv=0.53 32405,-0.0000126,0.,-0.0000149,0.5332378,0.,0.,0.,0.4745808,-0.1166843 ,-0.0661693,0.,-0.0661651,-0.2387739,0.,0.,0.,-0.1581984,-0.1509741,0. 0859639,0.,0.0859775,-0.2045555,0.,0.,0.,-0.1581833,-0.2655821,-0.0197 82,0.,-0.0197975,-0.0899084,0.,0.,0.,-0.1581991|Polar=15.8688011,0.000 0875,15.8691995,0.,0.,8.1844216|PG=CS [SG(B1H3)]|NImag=0||0.41912960,0 .00002770,0.41914108,0.,0.,0.12139705,-0.07233810,-0.07303973,0.,0.068 40922,-0.07303927,-0.20708822,0.,0.07985523,0.21573841,0.,0.,-0.040463 96,0.,0.,0.01347812,-0.11014112,0.09485770,0.,0.00786707,-0.00724023,0 .,0.10974631,0.09485899,-0.16927164,0.,0.01131542,-0.01022877,0.,-0.10 371373,0.17439267,0.,0.,-0.04046747,0.,0.,0.01349431,0.,0.,0.01348036, -0.23665039,-0.02184567,0.,-0.00393819,0.00042427,0.,-0.00747226,-0.00 246067,0.,0.24806084,-0.02184741,-0.04278122,0.,-0.01813092,0.00157859 ,0.,0.01609626,0.00510774,0.,0.02388208,0.03609490,0.,0.,-0.04046561,0 .,0.,0.01349153,0.,0.,0.01349280,0.,0.,0.01348128||0.00000031,0.000013 19,0.,-0.00000070,-0.00000923,0.,-0.00000730,0.00000269,0.,0.00000769, -0.00000665,0.|||@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 15 17:36:43 2013.