Entering Link 1 = c:\program files\G98W\l1.exe PID= 2152. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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. 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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 98, Revision A.7, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ********************************************* Gaussian 98: x86-Win32-G98RevA.7 11-Apr-1999 28-Aug-2002 ********************************************* %chk=chcl3.chk Default route: SCF=tight MaxDisk=2000MB ------------------------------------------ # b3lyp/6-31g* freq geom=check guess=check ------------------------------------------ 1/10=4,29=2,30=1,38=1/1,3; 2//2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,32=2,42=-5/2; 8/6=4,11=11,23=2,27=262144000/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 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; ----------- chcl3 freqs ----------- Redundant internal coordinates taken from checkpointfile: chcl3.chk Charge = 0 Multiplicity = 1 C,0,0.,0.,0.4545771398 H,0,0.,0.,1.540628292 Cl,0,1.7045678464,0.,-0.0836880614 Cl,0,-0.8522839232,-1.4761990575,-0.0836880614 Cl,0,-0.8522839232,1.4761990575,-0.0836880614 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.0861 calculate D2E/DX2 analyticall! ! R2 R(1,3) 1.7875 calculate D2E/DX2 analyticall! ! R3 R(1,4) 1.7875 calculate D2E/DX2 analyticall! ! R4 R(1,5) 1.7875 calculate D2E/DX2 analyticall! ! A1 A(2,1,3) 107.525 calculate D2E/DX2 analyticall! ! A2 A(2,1,4) 107.525 calculate D2E/DX2 analyticall! ! A3 A(2,1,5) 107.525 calculate D2E/DX2 analyticall! ! A4 A(3,1,4) 111.3454 calculate D2E/DX2 analyticall! ! A5 A(3,1,5) 111.3454 calculate D2E/DX2 analyticall! ! A6 A(4,1,5) 111.3454 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.454577 2 1 0 0.000000 0.000000 1.540628 3 17 0 1.704568 0.000000 -0.083688 4 17 0 -0.852284 -1.476199 -0.083688 5 17 0 -0.852284 1.476199 -0.083688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086051 0.000000 3 Cl 1.787535 2.354561 0.000000 4 Cl 1.787535 2.354561 2.952398 0.000000 5 Cl 1.787535 2.354561 2.952398 2.952398 0.000000 Interatomic angles: H2-C1-Cl3=107.525 H2-C1-Cl4=107.525 Cl3-C1-Cl4=111.3454 Cl3-H2-Cl4= 77.6514 H2-C1-Cl5=107.525 Cl3-C1-Cl5=111.3454 Cl3-H2-Cl5= 77.6514 Cl4-C1-Cl5=111.3454 Cl4-H2-Cl5= 77.6514 Cl3-Cl5-Cl4= 60. Stoichiometry CHCl3 Framework group C3V[C3(CH),3SGV(Cl)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.454577 2 1 0 0.000000 0.000000 1.540628 3 17 0 0.000000 1.704568 -0.083688 4 17 0 1.476199 -0.852284 -0.083688 5 17 0 -1.476199 -0.852284 -0.083688 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1988931 3.1988931 1.6580057 Isotopes: C-12,H-1,Cl-35,Cl-35,Cl-35 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.058. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions 188 primitive gaussians 29 alpha electrons 29 beta electrons nuclear repulsion energy 260.3709486437 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 46 28 NBsUse= 74 1.00D-04 NBFU= 46 28 Initial guess read from the checkpoint file: chcl3.chk Initial guess orbital symmetries: Occupied (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (?A) (?B) (?B) (A1) (?A) (?C) (?C) (E) (E) (E) (E) (A1) (A2) Virtual (?D) (?E) (?E) (A1) (?D) (?F) (?F) (?F) (?F) (A1) (?C) (E) (E) (?D) (?D) (?A) (?F) (E) (E) (?C) (?E) (?F) (?D) (?C) (?D) (?C) (?E) (?D) (?F) (?F) (?D) (?A) (?C) (?C) (?F) (?F) (?B) (?B) (?B) (?B) (?D) (A1) (?B) (?B) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -1419.27912068 A.U. after 1 cycles Convg = 0.9671D-09 -V/T = 2.0032 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 74 NOA= 29 NOB= 29 NVA= 45 NVB= 45 G2DrvN: will do 5 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 12 IRICut= 12 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 12 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 12 vectors were produced by pass 2. 12 vectors were produced by pass 3. 12 vectors were produced by pass 4. 12 vectors were produced by pass 5. 8 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.13D-15 Conv= 1.00D-12. Inverted reduced A of dimension 84 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (?A) (?B) (?B) (A1) (?A) (?C) (?C) (E) (E) (E) (E) (A1) (A2) Virtual (?D) (?E) (?E) (A1) (?D) (?F) (?F) (?F) (?F) (A1) (?C) (E) (E) (?D) (?D) (?A) (?F) (E) (E) (?E) (?C) (?F) (?D) (?C) (?D) (?E) (?C) (?D) (?F) (?F) (?D) (?A) (?C) (?C) (?F) (?F) (?B) (?B) (?B) (?B) (?D) (A1) (?B) (?B) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -101.57486-101.57486-101.57486 -10.37701 -9.49180 Alpha occ. eigenvalues -- -9.49180 -9.49179 -7.25648 -7.25646 -7.25646 Alpha occ. eigenvalues -- -7.24547 -7.24546 -7.24546 -7.24533 -7.24533 Alpha occ. eigenvalues -- -7.24532 -0.94936 -0.84802 -0.84802 -0.66170 Alpha occ. eigenvalues -- -0.51572 -0.48126 -0.48126 -0.35945 -0.35945 Alpha occ. eigenvalues -- -0.33352 -0.33352 -0.33083 -0.31589 Alpha virt. eigenvalues -- -0.04964 0.00372 0.00372 0.08140 0.28937 Alpha virt. eigenvalues -- 0.35759 0.35759 0.39658 0.39658 0.40418 Alpha virt. eigenvalues -- 0.42307 0.44697 0.44697 0.48693 0.48693 Alpha virt. eigenvalues -- 0.49685 0.50348 0.59315 0.59315 0.75920 Alpha virt. eigenvalues -- 0.75920 0.78316 0.84127 0.84843 0.84843 Alpha virt. eigenvalues -- 0.85314 0.85314 0.86294 0.87831 0.99447 Alpha virt. eigenvalues -- 1.02092 1.02092 1.05433 1.05433 1.17921 Alpha virt. eigenvalues -- 1.35020 1.70511 1.70511 2.07412 2.07412 Alpha virt. eigenvalues -- 2.13433 3.94816 4.24842 4.24842 4.28954 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.381982 0.365397 0.216532 0.216532 0.216532 2 H 0.365397 0.510941 -0.051163 -0.051163 -0.051163 3 Cl 0.216532 -0.051163 16.930825 -0.068068 -0.068068 4 Cl 0.216532 -0.051163 -0.068068 16.930825 -0.068068 5 Cl 0.216532 -0.051163 -0.068068 -0.068068 16.930825 Total atomic charges: 1 1 C -0.396975 2 H 0.277151 3 Cl 0.039941 4 Cl 0.039941 5 Cl 0.039941 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.119823 2 H 0.000000 3 Cl 0.039941 4 Cl 0.039941 5 Cl 0.039941 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 640.3257 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 1.2757 Tot= 1.2757 Quadrupole moment (Debye-Ang): XX= -44.3048 YY= -44.3048 ZZ= -41.8261 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 3.2839 ZZZ= 3.2230 XYY= 0.0000 XXY= -3.2839 XXZ= -2.4396 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.4396 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -356.6702 YYYY= -356.6702 ZZZZ= -58.3120 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -3.8247 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.8901 XXZZ= -73.3157 YYZZ= -73.3157 XXYZ= 3.8247 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.603709486437D+02 E-N=-3.890921239049D+03 KE= 1.414734071461D+03 Symmetry A' KE= 9.081896914150D+02 Symmetry A" KE= 5.065443800462D+02 Exact polarizability: 46.606 0.000 46.606 0.000 0.000 26.181 Approx polarizability: 67.575 0.000 67.575 0.000 0.000 37.736 Full mass-weighted force constant matrix: Low frequencies --- -2.7971 -2.7188 -2.7072 -0.0117 0.0984 0.1878 Low frequencies --- 260.9557 260.9595 367.3603 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 E E A1 Frequencies -- 260.9557 260.9594 367.3603 Red. masses -- 25.9226 25.9225 21.2876 Frc consts -- 1.0401 1.0401 1.6926 IR Inten -- 0.0199 0.0199 0.4284 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 -0.48 2 1 -0.46 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 -0.50 3 17 0.52 0.00 0.00 0.00 -0.45 -0.03 0.00 0.41 0.06 4 17 -0.20 0.42 -0.03 0.42 0.28 0.01 0.36 -0.21 0.06 5 17 -0.20 -0.42 0.03 -0.42 0.28 0.01 -0.36 -0.21 0.06 4 5 6 A1 E E Frequencies -- 668.1333 737.8525 737.8692 Red. masses -- 7.9905 9.5389 9.5391 Frc consts -- 2.1016 3.0598 3.0600 IR Inten -- 7.1342 188.0041 188.0362 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.68 0.00 0.79 0.00 0.79 0.00 0.00 2 1 0.00 0.00 0.70 0.00 0.57 0.00 0.57 0.00 0.00 3 17 0.00 0.11 -0.08 0.00 -0.16 0.07 -0.03 0.00 0.00 4 17 0.10 -0.06 -0.08 0.06 -0.06 -0.03 -0.13 0.06 0.06 5 17 -0.10 -0.06 -0.08 -0.06 -0.06 -0.03 -0.13 -0.06 -0.06 7 8 9 E E A1 Frequencies -- 1266.1187 1266.1213 3199.0640 Red. masses -- 1.0739 1.0739 1.0890 Frc consts -- 1.0143 1.0143 6.5666 IR Inten -- 30.8682 30.8629 0.0470 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 -0.09 2 1 1.00 0.01 0.00 -0.01 1.00 0.00 0.00 0.00 1.00 3 17 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 4 17 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 17 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Molecular mass: 117.91438 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 564.17677 564.176771088.50116 X 0.15552 0.98783 0.00000 Y 0.98783 -0.15552 0.00000 Z 0.00000 0.00000 1.00000 THIS MOLECULE IS AN OBLATE SYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 3. WARNING-- ASSUMPTION OF CLASSICAL BEHAVIOR FOR ROTATION MAY CAUSE SIGNIFICANT ERROR ROTATIONAL TEMPERATURES (KELVIN) 0.15352 0.15352 0.07957 ROTATIONAL CONSTANTS (GHZ) 3.19889 3.19889 1.65801 Zero-point vibrational energy 52423.0 (Joules/Mol) 12.52939 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 3 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 375.45 375.46 528.55 961.29 1061.60 (KELVIN) 1061.62 1821.65 1821.66 4602.71 Zero-point correction= 0.019967 (Hartree/Particle) Thermal correction to Energy= 0.024433 Thermal correction to Enthalpy= 0.025377 Thermal correction to Gibbs Free Energy= -0.008218 Sum of electronic and zero-point Energies= -1419.259154 Sum of electronic and thermal Energies= -1419.254688 Sum of electronic and thermal Enthalpies= -1419.253743 Sum of electronic and thermal Free Energies= -1419.287338 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 15.332 13.729 70.706 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 40.209 ROTATIONAL 0.889 2.981 25.157 VIBRATIONAL 13.554 7.767 5.339 VIBRATION 1 0.669 1.744 1.655 VIBRATION 2 0.669 1.744 1.655 VIBRATION 3 0.740 1.539 1.091 Q LOG10(Q) LN(Q) TOTAL BOT 0.602244D+04 3.779772 8.703247 TOTAL V=0 0.920079D+13 12.963825 29.850310 VIB (BOT) 0.170374D-08 -8.768596 -20.190439 VIB (BOT) 1 0.743963D+00 -0.128449 -0.295764 VIB (BOT) 2 0.743951D+00 -0.128456 -0.295781 VIB (BOT) 3 0.496481D+00 -0.304098 -0.700210 VIB (V=0) 0.260290D+01 0.415457 0.956624 VIB (V=0) 1 0.139637D+01 0.145001 0.333877 VIB (V=0) 2 0.139636D+01 0.144998 0.333869 VIB (V=0) 3 0.120462D+01 0.080851 0.186166 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.503281D+08 7.701811 17.734074 ROTATIONAL 0.702357D+05 4.846558 11.159612 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000396804 2 1 0.000000000 0.000000000 -0.000315953 3 17 0.000195460 0.000000000 -0.000026950 4 17 -0.000097730 -0.000169273 -0.000026950 5 17 -0.000097730 0.000169273 -0.000026950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396804 RMS 0.000157918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000315953 RMS 0.000152842 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.35964 R2 0.00456 0.19649 R3 0.00456 0.02986 0.19649 R4 0.00456 0.02986 0.02985 0.19649 A1 -0.00003 0.02913 -0.02591 -0.02591 0.15893 A2 -0.00003 -0.02592 0.02913 -0.02591 -0.00295 A3 -0.00003 -0.02592 -0.02591 0.02913 -0.00295 A4 0.00003 0.02442 0.02441 -0.02783 -0.04047 A5 0.00003 0.02442 -0.02783 0.02441 -0.04047 A6 0.00003 -0.02783 0.02441 0.02441 -0.06059 A2 A3 A4 A5 A6 A2 0.15893 A3 -0.00295 0.15893 A4 -0.04047 -0.06059 0.21648 A5 -0.06059 -0.04047 -0.04279 0.21648 A6 -0.04047 -0.04047 -0.04280 -0.04280 0.21649 Eigenvalues --- 0.10558 0.10558 0.18582 0.18582 0.23583 Eigenvalues --- 0.29639 0.29640 0.30361 0.360331000.00000 Angle between quadratic step and forces= 9.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057510 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05234 -0.00032 0.00000 -0.00091 -0.00091 2.05143 R2 3.37795 0.00019 0.00000 0.00075 0.00075 3.37870 R3 3.37795 0.00019 0.00000 0.00075 0.00075 3.37870 R4 3.37795 0.00019 0.00000 0.00075 0.00075 3.37870 A1 1.87666 -0.00006 0.00000 -0.00015 -0.00015 1.87651 A2 1.87666 -0.00006 0.00000 -0.00015 -0.00015 1.87651 A3 1.87666 -0.00006 0.00000 -0.00015 -0.00015 1.87651 A4 1.94334 0.00006 0.00000 0.00014 0.00014 1.94348 A5 1.94334 0.00006 0.00000 0.00014 0.00014 1.94348 A6 1.94334 0.00006 0.00000 0.00014 0.00014 1.94348 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.000885 0.001800 YES RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-3.878356D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.0861 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.7875 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.7875 -DE/DX = 0.0002 ! ! R4 R(1,5) 1.7875 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 107.525 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 107.525 -DE/DX = -0.0001 ! ! A3 A(2,1,5) 107.525 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 111.3454 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 111.3454 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 111.3454 -DE/DX = 0.0001 ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H1Cl3|PCUSER|28-Aug-2002|0||# B3LY P/6-31G* FREQ GEOM=CHECK GUESS=CHECK||chcl3 freqs||0,1|C,0.,0.,0.45457 71398|H,0.,0.,1.540628292|Cl,1.7045678464,0.,-0.0836880614|Cl,-0.85228 39232,-1.4761990575,-0.0836880614|Cl,-0.8522839232,1.4761990575,-0.083 6880614||Version=x86-Win32-G98RevA.7|HF=-1419.2791207|RMSD=9.671e-010| RMSF=1.579e-004|Dipole=0.,0.,0.5018774|DipoleDeriv=1.5076719,0.,0.0001 348,-0.0000001,1.5078027,0.,0.0000301,0.,0.2786211,-0.0877651,0.,-0.00 00184,0.,-0.0877763,0.,0.000002,0.,0.0168354,-0.7713007,0.0000001,0.05 09779,0.,-0.1752215,0.,0.1577516,0.,-0.0984608,-0.3242722,-0.2581324,- 0.0255179,-0.258119,-0.622342,-0.0441988,-0.078884,-0.1366226,-0.09847 88,-0.3242721,0.2581325,-0.025518,0.2581188,-0.6223421,0.0441987,-0.07 88838,0.1366227,-0.0984788|Polar=46.6056696,-0.0000005,46.6064635,-0.0 002859,-0.0000002,26.1811965|PG=C03V [C3(C1H1),3SGV(Cl1)]|NImag=0||0.2 3628327,0.,0.23629096,0.00000025,0.,0.52552788,-0.03612648,0.,-0.00000 032,0.05781124,0.,-0.03612454,0.,0.,0.05781121,-0.00000116,0.,-0.35558 200,0.00000013,0.,0.35964433,-0.10218010,0.,0.04575765,-0.01891840,0., 0.00435049,0.17998417,0.,-0.03125204,0.,0.,0.00446068,0.,0.,0.03567569 ,0.02704246,0.,-0.05664777,0.02903848,0.,-0.00135435,-0.05030531,0.,0. 04346835,-0.04898620,-0.03071645,-0.02287881,-0.00138364,-0.01012353,- 0.00217498,-0.02944548,-0.02316635,-0.00288742,0.07175281,-0.03071383, -0.08445263,-0.03962851,-0.01012310,-0.01307365,-0.00376689,-0.0201452 3,-0.00443953,0.00155335,0.06248740,0.14390705,-0.01352099,-0.02342068 ,-0.05664842,-0.01451919,-0.02514825,-0.00135416,0.00009846,0.00327725 ,0.00726689,0.02515266,0.04356568,0.04346835,-0.04898620,0.03071644,-0 .02287881,-0.00138364,0.01012354,-0.00217499,-0.02944548,0.02316634,-0 .00288742,0.00806344,-0.00151056,0.00278895,0.07175281,0.03071384,-0.0 8445263,0.03962851,0.01012310,-0.01307365,0.00376689,0.02014523,-0.004 43953,-0.00155336,0.00151056,-0.04194845,0.00172390,-0.06248740,0.1439 0705,-0.01352100,0.02342067,-0.05664842,-0.01451919,0.02514825,-0.0013 5416,0.00009847,-0.00327725,0.00726689,0.00278895,-0.00172390,0.007266 89,0.02515265,-0.04356568,0.04346835||0.,0.,-0.00039680,0.,0.,0.000315 95,-0.00019546,0.,0.00002695,0.00009773,0.00016927,0.00002695,0.000097 73,-0.00016927,0.00002695|||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 4 minutes 29.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98.