Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe /Users/af706/work/Gau-6125.inp -scrdir=/Users/af706/work/ Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 6178. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32M-G09RevA.02 11-Jun-2009 2-Nov-2009 ****************************************** %chk=BCl3_FREQ_test.chk --------------------------------- # freq hf/6-31g geom=connectivity --------------------------------- 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=6,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Cl 0. 1.77782 0. Cl 1.53964 -0.88891 0. Cl -1.53964 -0.88891 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 0.000000 0.000000 2 17 0 0.000000 1.777820 0.000000 3 17 0 1.539637 -0.888910 0.000000 4 17 0 -1.539637 -0.888910 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.777820 0.000000 3 Cl 1.777820 3.079274 0.000000 4 Cl 1.777820 3.079274 3.079274 0.000000 Stoichiometry BCl3 Framework group D3H[O(B),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.777820 0.000000 3 17 0 -1.539637 -0.888910 0.000000 4 17 0 1.539637 -0.888910 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0483791 3.0483791 1.5241896 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 160 primitive gaussians, 48 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 224.8970940307 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 22 3 15 8 NBsUse= 48 1.00D-06 NBFU= 22 3 15 8 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. 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=1517832. SCF Done: E(RHF) = -1403.16475042 A.U. after 10 cycles Convg = 0.2328D-08 -V/T = 1.9996 Range of M.O.s used for correlation: 1 48 NBasis= 48 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 48 NOA= 28 NOB= 28 NVA= 20 NVB= 20 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=1492589. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.87D-14 3.33D-08 XBig12= 1.30D+01 2.06D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.87D-14 3.33D-08 XBig12= 5.21D-01 1.94D-01. 3 vectors produced by pass 2 Test12= 1.87D-14 3.33D-08 XBig12= 2.38D-02 6.79D-02. 3 vectors produced by pass 3 Test12= 1.87D-14 3.33D-08 XBig12= 3.30D-04 6.96D-03. 3 vectors produced by pass 4 Test12= 1.87D-14 3.33D-08 XBig12= 4.02D-06 1.11D-03. 3 vectors produced by pass 5 Test12= 1.87D-14 3.33D-08 XBig12= 7.49D-08 1.02D-04. 3 vectors produced by pass 6 Test12= 1.87D-14 3.33D-08 XBig12= 9.93D-10 8.83D-06. 2 vectors produced by pass 7 Test12= 1.87D-14 3.33D-08 XBig12= 6.18D-12 1.10D-06. 2 vectors produced by pass 8 Test12= 1.87D-14 3.33D-08 XBig12= 1.05D-13 1.28D-07. Inverted reduced A of dimension 25 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=1492637. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 6 vectors produced by pass 0 Test12= 6.22D-15 1.11D-08 XBig12= 5.32D-02 8.92D-02. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 6.22D-15 1.11D-08 XBig12= 2.00D-03 2.50D-02. 6 vectors produced by pass 2 Test12= 6.22D-15 1.11D-08 XBig12= 9.04D-05 4.57D-03. 6 vectors produced by pass 3 Test12= 6.22D-15 1.11D-08 XBig12= 4.34D-06 7.06D-04. 6 vectors produced by pass 4 Test12= 6.22D-15 1.11D-08 XBig12= 7.23D-08 9.10D-05. 6 vectors produced by pass 5 Test12= 6.22D-15 1.11D-08 XBig12= 6.04D-10 8.79D-06. 6 vectors produced by pass 6 Test12= 6.22D-15 1.11D-08 XBig12= 7.58D-12 7.51D-07. 3 vectors produced by pass 7 Test12= 6.22D-15 1.11D-08 XBig12= 6.29D-14 7.50D-08. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 33.98 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. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A2") (A2') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -104.85728-104.85728-104.85726 -10.60060 -10.60060 Alpha occ. eigenvalues -- -10.60057 -8.06875 -8.06875 -8.06875 -8.06514 Alpha occ. eigenvalues -- -8.06514 -8.06514 -8.06469 -8.06469 -8.06469 Alpha occ. eigenvalues -- -7.82024 -1.20108 -1.13863 -1.13863 -0.71188 Alpha occ. eigenvalues -- -0.61741 -0.61741 -0.56730 -0.49987 -0.49987 Alpha occ. eigenvalues -- -0.49367 -0.49367 -0.47465 Alpha virt. eigenvalues -- 0.05328 0.16321 0.24974 0.24974 0.47616 Alpha virt. eigenvalues -- 0.54248 0.54248 0.54340 0.61008 0.61008 Alpha virt. eigenvalues -- 0.61146 0.63937 0.63937 0.67355 0.67355 Alpha virt. eigenvalues -- 0.68386 0.71973 0.82509 0.87307 0.87307 Condensed to atoms (all electrons): 1 2 3 4 1 B 4.061093 0.265410 0.265410 0.265410 2 Cl 0.265410 16.989444 -0.103648 -0.103648 3 Cl 0.265410 -0.103648 16.989444 -0.103648 4 Cl 0.265410 -0.103648 -0.103648 16.989444 Mulliken atomic charges: 1 1 B 0.142676 2 Cl -0.047559 3 Cl -0.047559 4 Cl -0.047559 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.142676 2 Cl -0.047559 3 Cl -0.047559 4 Cl -0.047559 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 1.506557 2 Cl -0.502186 3 Cl -0.502186 4 Cl -0.502186 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.506557 2 Cl -0.502186 3 Cl -0.502186 4 Cl -0.502186 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 677.9011 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= -47.2694 YY= -47.2694 ZZ= -43.0192 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4167 YY= -1.4167 ZZ= 2.8335 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.6248 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.6248 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.2908 YYYY= -405.2908 ZZZZ= -48.5092 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -135.0969 XXZZ= -77.4322 YYZZ= -77.4322 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.248970940307D+02 E-N=-3.789411934386D+03 KE= 1.403775471190D+03 Symmetry A1 KE= 8.057159968498D+02 Symmetry A2 KE= 4.585484809687D+01 Symmetry B1 KE= 4.613785258676D+02 Symmetry B2 KE= 9.082610037601D+01 Exact polarizability: 43.832 0.000 43.832 0.000 0.000 14.263 Approx polarizability: 37.650 0.000 37.650 0.000 0.000 11.793 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 --- -1.3243 -1.3213 -1.3213 -0.0076 -0.0072 -0.0053 Low frequencies --- 271.3009 271.3009 463.9440 Diagonal vibrational polarizability: 12.4182722 12.4182713 3.9646033 Diagonal vibrational hyperpolarizability: 0.0000000 35.0532843 0.0000000 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 E' E' A1' Frequencies -- 271.3009 271.3009 463.9440 Red. masses -- 31.2685 31.2685 34.9689 Frc consts -- 1.3560 1.3560 4.4347 IR Inten -- 2.7864 2.7864 0.0000 Raman Activ -- 6.1903 6.1903 8.8857 Depolar (P) -- 0.7500 0.7500 0.1258 Depolar (U) -- 0.8571 0.8571 0.2235 Atom AN X Y Z X Y Z X Y Z 1 5 0.01 0.39 0.00 -0.39 0.01 0.00 0.00 0.00 0.00 2 17 -0.01 0.49 0.00 0.57 0.01 0.00 0.00 0.58 0.00 3 17 0.46 -0.30 0.00 -0.22 -0.46 0.00 -0.50 -0.29 0.00 4 17 -0.45 -0.31 0.00 -0.23 0.45 0.00 0.50 -0.29 0.00 4 5 6 A2" E' E' Frequencies -- 469.5105 956.9607 956.9607 Red. masses -- 11.7756 12.2643 12.2643 Frc consts -- 1.5294 6.6173 6.6173 IR Inten -- 32.4756 387.9191 387.9192 Raman Activ -- 0.0000 0.0181 0.0181 Depolar (P) -- 0.0000 0.7500 0.7500 Depolar (U) -- 0.0000 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.98 0.00 0.97 0.00 0.97 0.00 0.00 2 17 0.00 0.00 -0.10 0.00 -0.19 0.00 -0.02 0.00 0.00 3 17 0.00 0.00 -0.10 -0.07 -0.06 0.00 -0.14 -0.07 0.00 4 17 0.00 0.00 -0.10 0.07 -0.06 0.00 -0.14 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 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 115.91586 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 592.03306 592.033061184.06611 X 0.89001 0.45595 0.00000 Y -0.45595 0.89001 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14630 0.14630 0.07315 Rotational constants (GHZ): 3.04838 3.04838 1.52419 Zero-point vibrational energy 20276.6 (Joules/Mol) 4.84622 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 390.34 390.34 667.51 675.52 1376.85 (Kelvin) 1376.85 Zero-point correction= 0.007723 (Hartree/Particle) Thermal correction to Energy= 0.012057 Thermal correction to Enthalpy= 0.013001 Thermal correction to Gibbs Free Energy= -0.019788 Sum of electronic and zero-point Energies= -1403.157027 Sum of electronic and thermal Energies= -1403.152694 Sum of electronic and thermal Enthalpies= -1403.151749 Sum of electronic and thermal Free Energies= -1403.184538 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.566 12.915 69.009 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.158 Rotational 0.889 2.981 23.959 Vibrational 5.788 6.954 4.892 Vibration 1 0.675 1.726 1.588 Vibration 2 0.675 1.726 1.588 Vibration 3 0.821 1.330 0.755 Vibration 4 0.827 1.318 0.739 Q Log10(Q) Ln(Q) Total Bot 0.126367D+10 9.101633 20.957284 Total V=0 0.450744D+13 12.653930 29.136750 Vib (Bot) 0.670246D-03 -3.173766 -7.307866 Vib (Bot) 1 0.711878D+00 -0.147594 -0.339849 Vib (Bot) 2 0.711878D+00 -0.147594 -0.339849 Vib (Bot) 3 0.365415D+00 -0.437213 -1.006721 Vib (Bot) 4 0.359404D+00 -0.444418 -1.023309 Vib (V=0) 0.239073D+01 0.378531 0.871600 Vib (V=0) 1 0.136993D+01 0.136697 0.314756 Vib (V=0) 2 0.136993D+01 0.136697 0.314756 Vib (V=0) 3 0.111930D+01 0.048945 0.112700 Vib (V=0) 4 0.111577D+01 0.047574 0.109543 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.490534D+08 7.690670 17.708421 Rotational 0.384352D+05 4.584729 10.556729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000007742 0.000000000 3 17 0.000006705 -0.000003871 0.000000000 4 17 -0.000006705 -0.000003871 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007742 RMS 0.000003871 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 0.32622 Y1 0.00000 0.32622 Z1 0.00000 0.00000 0.08312 X2 -0.02712 0.00000 0.00000 0.03662 Y2 0.00000 -0.19036 0.00000 0.00000 0.24040 Z2 0.00000 0.00000 -0.02771 0.00000 0.00000 X3 -0.14955 0.07069 0.00000 -0.00475 0.01122 Y3 0.07069 -0.06793 0.00000 0.02389 -0.02502 Z3 0.00000 0.00000 -0.02771 0.00000 0.00000 X4 -0.14955 -0.07069 0.00000 -0.00475 -0.01122 Y4 -0.07069 -0.06793 0.00000 -0.02389 -0.02502 Z4 0.00000 0.00000 -0.02771 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00923 X3 0.00000 0.18945 Y3 0.00000 -0.08824 0.08756 Z3 0.00924 0.00000 0.00000 0.00923 X4 0.00000 -0.03515 -0.00634 0.00000 0.18945 Y4 0.00000 0.00634 0.00538 0.00000 0.08824 Z4 0.00924 0.00000 0.00000 0.00924 0.00000 Y4 Z4 Y4 0.08756 Z4 0.00000 0.00923 Eigenvalues --- 0.08685 0.08685 0.10554 0.28484 0.49174 Eigenvalues --- 0.49174 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 1.36D-12 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.33D-15 for atom 2. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.35959 0.00001 0.00000 0.00003 0.00003 3.35962 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.90949 0.00001 0.00000 0.00002 0.00002 2.90952 Y3 -1.67980 0.00000 0.00000 -0.00001 -0.00001 -1.67981 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.90949 -0.00001 0.00000 -0.00002 -0.00002 -2.90952 Y4 -1.67980 0.00000 0.00000 -0.00001 -0.00001 -1.67981 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-3.156428D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-INTELIMAC3\Freq\RHF\6-31G\B1Cl3\ROOT\02-Nov-2009\0\\# freq hf /6-31g geom=connectivity\\Title Card Required\\0,1\B,0.,0.,0.\Cl,-0.00 00001417,1.77782,0.\Cl,1.5396373542,-0.8889098773,0.\Cl,-1.5396372125, -0.8889101227,0.\\Version=IA32M-G09RevA.02\State=1-A1'\HF=-1403.164750 4\RMSD=2.328e-09\RMSF=3.871e-06\ZeroPoint=0.0077229\Thermal=0.0120568\ Dipole=0.,0.,0.\DipoleDeriv=1.9717749,0.,0.,0.,1.9717748,0.,0.,0.,0.57 61199,-0.3063175,0.,0.,0.,-1.0081992,0.,0.,0.,-0.19204,-0.8327288,0.30 39236,0.,0.3039236,-0.4817879,0.,0.,0.,-0.19204,-0.8327287,-0.3039237, 0.,-0.3039237,-0.481788,0.,0.,0.,-0.19204\Polar=43.8320145,0.,43.83201 45,0.,0.,14.2633931\PolarDeriv=0.0000003,-1.1795387,-0.0000003,0.,0.,0 .,-1.1795368,-0.0000003,1.1795399,0.,0.,-0.0000002,0.,0.,0.,0.,0.,0.,- 0.0000012,6.8984142,0.,0.,0.,0.,0.884122,-0.0000004,13.1082305,0.,0.,- 0.0173875,0.,0.,0.,-0.0000005,5.8675011,0.,11.6925649,-2.8594367,0.425 1684,0.,0.,-0.015058,0.147709,5.6336985,-7.1438843,0.,0.,0.0086937,0., 0.,0.,5.0814052,-2.9337501,0.,-11.692564,-2.8594376,-0.4251681,0.,0.,0 .015058,0.1477089,-5.6336978,-7.1438861,0.,0.,0.0086937,0.,0.,0.,-5.08 14048,-2.933751,0.\HyperPolar=-0.0000127,53.0691423,0.0000127,-53.0691 423,0.,0.,0.,0.,0.,0.\PG=D03H [O(B1),3C2(Cl1)]\NImag=0\\0.32622291,0., 0.32622291,0.,0.,0.08311928,-0.02712005,0.00000001,0.,0.03662059,0.000 00001,-0.19036189,0.,-0.00000002,0.24039658,0.,0.,-0.02770643,0.,0.,0. 00923394,-0.14955144,0.07068578,0.,-0.00475027,0.01121679,0.,0.1894526 0,0.07068578,-0.06793050,0.,0.02388682,-0.02501734,0.,-0.08823759,0.08 756457,0.,0.,-0.02770643,0.,0.,0.00923625,0.,0.,0.00923394,-0.14955142 ,-0.07068580,0.,-0.00475027,-0.01121679,0.,-0.03515088,-0.00633501,0., 0.18945257,-0.07068580,-0.06793052,0.,-0.02388681,-0.02501735,0.,0.006 33501,0.00538327,0.,0.08823760,0.08756460,0.,0.,-0.02770643,0.,0.,0.00 923625,0.,0.,0.00923625,0.,0.,0.00923394\\0.,0.,0.,0.,-0.00000774,0.,- 0.00000670,0.00000387,0.,0.00000670,0.00000387,0.\\\@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 6.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 2 14:53:30 2009.