Entering Link 1 = L1.EXE PID= 2446. Copyright (c) 1988,1990,1992,1993,1995, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision B.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *********************************************** Gaussian 94: 486-Windows-G94RevB.2 3-May-1995 20-Nov-1995 *********************************************** %chk=631SMF Default route: MaxDisk=209715200 --------------------- # RHF/6-31G* FREQ MP2 --------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 8/6=3,8=1,9=4000,10=1,19=11,23=2,27=209715200,30=-1/1,4; 11/6=1,8=1,15=11,17=12,27=1,28=-2,29=300/1,11,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,23=2,27=209715200,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=11,17=2,28=-2/2,10,12; 7/8=1,10=1,12=2,25=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/10=4,30=1/3; 99//99; -------------- C2CHCH carbene -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 C 2 R3 1 A3 C 2 R3 1 A3 3 180. 0 H 4 R5 2 A5 1 0. 0 H 3 R5 2 A5 1 0. 0 Variables: R2 1.29813 R3 1.48821 R5 1.07755 A3 154.19606 A5 141.14913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.2981 calculate D2E/DX2 analytically ! ! R3 1.4882 calculate D2E/DX2 analytically ! ! R5 1.0776 calculate D2E/DX2 analytically ! ! A3 154.1961 calculate D2E/DX2 analytically ! ! A5 141.1491 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.298130( 1) 3 3 C 2 1.488209( 2) 1 154.196( 6) 4 4 C 2 1.488209( 3) 1 154.196( 7) 3 180.000( 10) 0 5 5 H 4 1.077554( 4) 2 141.149( 8) 1 0.000( 11) 0 6 6 H 3 1.077554( 5) 2 141.149( 9) 1 0.000( 12) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 6 0.000000 0.000000 1.298130 3 6 0.647807 0.000000 2.637948 4 6 -0.647807 0.000000 2.637948 5 1 -1.621642 0.000000 3.099217 6 1 1.621642 0.000000 3.099217 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.298130 0.000000 3 C 2.716325 1.488209 0.000000 4 C 2.716325 1.488209 1.295614 0.000000 5 H 3.497838 2.423559 2.315851 1.077554 0.000000 6 H 3.497838 2.423559 1.077554 2.315851 3.243283 6 6 H 0.000000 Interatomic angles: C1-C2-C3=154.1961 C1-C2-C4=154.1961 C3-C2-C4= 51.6079 C2-C4-H5=141.1491 C2-C3-H6=141.1491 Stoichiometry C4H2 Framework group C2V[C2(CC),SGV(C2H2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 1.755484 2 6 0.000000 0.000000 0.457354 3 6 0.000000 0.647807 -0.882464 4 6 0.000000 -0.647807 -0.882464 5 1 0.000000 -1.621642 -1.343733 6 1 0.000000 1.621642 -1.343733 ---------------------------------------------------------- Rotational constants (GHZ): 32.8759663 8.1938414 6.5590873 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.050. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.2412256364 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.878D-03 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (A2) (A1) (A1) (A1) (A2) (A1) (A1) (B2) (B2) (B2) (B1) (A2) (B2) (B2) (B1) (B2) (B2) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 2613937. SCF Done: E(RHF) = -152.394606665 A.U. after 13 cycles Convg = 0.3975D-08 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 13 NBE= 13 NFC= 4 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Semi-Direct transformation. ModeAB= 4 MOrb= 13 LenV= 3806660 LASXX= 593814 LTotXX= 593814 LenRXX= 1222663 LTotAB= 628849 MaxLAS= 1154816 LenRXY= 0 NonZer= 1816477 LenScr= 6531376 LnRSAI= 1154816 LnScr1= 5538884 MaxDsk= 209715200 Total= 14447739 SrtSym= T JobTyp=0 Pass 1: I= 1 to 13. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2252201825D-01 E2= -0.5920957177D-01 alpha-beta T2 = 0.1358891602D+00 E2= -0.3526600696D+00 beta-beta T2 = 0.2252201825D-01 E2= -0.5920957177D-01 ANorm= 0.1086707503D+01 E2= -0.4710792131D+00 EUMP2= -0.15286568587815D+03 G2DrvN: can do 6 atoms at a time, so will make 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. There are 21 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 16 vectors were produced by pass 6. 6 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.13D-15 Conv= 1.00D-12. Inverted reduced A of dimension 132 with in-core refinement. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 21 IRICut= 21 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Form MO integral derivatives with frozen-active canonical formalism. MDV= 4000000. Discarding MO integrals. Reordered first order wavefunction length = 879138 WUsed= 1583216 WInt= 25472 WEnd= 14886400 Dk804= 1724463 Dk1111= 7571200 Dk1112= 5612958 MaxDsk= 209715200 LAFull= 879138 LimDsk= 209715200 NUsed= 17805778 13758930 10001895 9929442 8441118 7448903 In DefCFB: NBatch= 1, ICI= 13, ICA= 51, LFMax= 13 Large arrays: LIAPS= 10862592, LIARS= 4455360 words. Semi-Direct transformation. ModeAB= 2 MOrb= 13 LenV= 3808048 LASXX= 1439139 LTotXX= 1439139 LenRXX= 1439139 LTotAB= 1507987 MaxLAS= 1730560 LenRXY= 1730560 NonZer= 2878278 LenScr= 8125465 LnRSAI= 0 LnScr1= 0 MaxDsk= 209715200 Total= 11295164 SrtSym= F JobTyp=0 Pass 1: I= 1 to 13. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2252201825D-01 E2= -0.5920957177D-01 alpha-beta T2 = 0.1358891602D+00 E2= -0.3526600696D+00 beta-beta T2 = 0.2252201825D-01 E2= -0.5920957177D-01 ANorm= 0.1536836489D+01 E2= -0.4710792131D+00 EUMP2= -0.15286568587815D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. G2DrvN: can do 6 atoms at a time, so will make 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Would need an additional 758480 words for in-memory AO integral storage. DD1Dir will call FoFDir 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 182 IRICut= 182 DoRegI=T DoRafI=T ISym2E=-1 JSym2E=1. Incrementing Dipole Derivatives Incrementing Force Constants Incrementing Polarizabilities Discarding MO integrals. Full mass-weighted force constant matrix: Low frequencies --- -1.8288 -0.0010 -0.0010 -0.0001 6.4149 14.8220 Low frequencies --- 159.9843 346.3963 619.4600 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 B2 B1 B1 Frequencies -- 159.9837 346.3959 619.4599 Red. masses -- 5.4852 6.5876 1.2060 Frc consts -- 0.0827 0.4657 0.2727 IR Inten -- 2.8366 4.0203 62.8243 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 0.37 0.00 0.33 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.45 0.00 -0.62 0.00 0.00 0.06 0.00 0.00 3 6 0.00 0.02 0.18 0.10 0.00 0.00 -0.08 0.00 0.00 4 6 0.00 0.02 -0.18 0.10 0.00 0.00 -0.08 0.00 0.00 5 1 0.00 0.18 -0.51 0.50 0.00 0.00 0.70 0.00 0.00 6 1 0.00 0.18 0.51 0.50 0.00 0.00 0.70 0.00 0.00 4 5 6 A2 B2 A1 Frequencies -- 743.7087 749.4065 849.0641 Red. masses -- 1.4731 7.0677 2.7566 Frc consts -- 0.4801 2.3386 1.1709 IR Inten -- 0.0000 0.7289 3.4823 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 0.00 0.00 0.03 0.00 0.00 0.00 0.28 2 6 0.00 0.00 0.00 0.00 0.39 0.00 0.00 0.00 0.16 3 6 0.15 0.00 0.00 0.00 -0.20 0.40 0.00 -0.03 -0.17 4 6 -0.15 0.00 0.00 0.00 -0.20 -0.40 0.00 0.03 -0.17 5 1 0.69 0.00 0.00 0.00 -0.18 -0.44 0.00 0.23 -0.61 6 1 -0.69 0.00 0.00 0.00 -0.18 0.44 0.00 -0.23 -0.61 7 8 9 A1 B2 A1 Frequencies -- 996.6419 1010.1491 1612.6419 Red. masses -- 1.4688 1.3153 6.7815 Frc consts -- 0.8596 0.7908 10.3908 IR Inten -- 5.6442 19.8141 129.7083 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 -0.08 0.00 0.00 0.00 0.00 0.00 0.31 2 6 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 -0.33 3 6 0.00 0.01 0.12 0.00 0.05 0.10 0.00 0.40 0.02 4 6 0.00 -0.01 0.12 0.00 0.05 -0.10 0.00 -0.40 0.02 5 1 0.00 0.33 -0.61 0.00 -0.29 0.63 0.00 -0.47 -0.13 6 1 0.00 -0.33 -0.61 0.00 -0.29 -0.63 0.00 0.47 -0.13 10 11 12 A1 B2 A1 Frequencies -- 1887.6746 3352.7489 3403.9184 Red. masses -- 7.1894 1.0852 1.1525 Frc consts -- 15.0938 7.1872 7.8677 IR Inten -- 62.8098 24.7271 9.7960 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 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.30 -0.05 0.00 0.05 -0.02 0.00 0.08 -0.03 4 6 0.00 -0.30 -0.05 0.00 0.05 0.02 0.00 -0.08 -0.03 5 1 0.00 -0.35 -0.31 0.00 -0.64 -0.30 0.00 0.64 0.30 6 1 0.00 0.35 -0.31 0.00 -0.64 0.30 0.00 -0.64 0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 50.01565 amu. Principle axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 54.89546 220.25581 275.15127 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 2. ROTATIONAL TEMPERATURES (KELVIN) 1.57779 0.39324 0.31478 ROTATIONAL CONSTANTS (GHZ) 32.87597 8.19384 6.55909 Zero-point vibrational energy 94097.0 (Joules/Mol) 22.48973 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 3 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 230.18 498.38 891.26 1070.02 1078.22 (KELVIN) 1221.61 1433.94 1453.37 2320.22 2715.93 4823.83 4897.45 Zero-point correction= 0.035840 (Hartree/Particle) Thermal correction to Energy= 0.040146 Thermal correction to Enthalpy= 0.041090 Thermal correction to Gibbs Free Energy= 0.010669 Sum of electronic and zero-point Energies= -152.829846 Sum of electronic and thermal Energies= -152.825540 Sum of electronic and thermal Enthalpies= -152.824596 Sum of electronic and thermal Free Energies= -152.855017 E CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 25.192 13.301 64.026 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 37.653 ROTATIONAL 0.889 2.981 21.347 VIBRATIONAL 23.415 7.339 5.026 VIBRATION 1 0.622 1.891 2.550 VIBRATION 2 0.724 1.583 1.183 VIBRATION 3 0.979 0.991 0.417 Q LOG10(Q) LN(Q) TOTAL BOT 0.123731D-04 -4.907522 -12.268253 TOTAL V=0 0.377980D+12 11.577469 25.689841 VIB (BOT) 0.862029D-16 -16.064478 -36.989827 VIB (BOT) 1 0.126368D+01 0.101636 0.234025 VIB (BOT) 2 0.533871D+00 -0.272564 -0.627602 VIB (BOT) 3 0.236214D+00 -0.626694 -1.443016 VIB (V=0) 0.263338D+01 0.420513 0.968267 VIB (V=0) 1 0.185900D+01 0.269279 0.620038 VIB (V=0) 2 0.123145D+01 0.090416 0.208192 VIB (V=0) 3 0.105299D+01 0.022424 0.051633 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.139033D+08 7.143119 16.447640 ROTATIONAL 0.103237D+05 4.013837 9.242201 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000132277 2 6 0.000000000 0.000000000 -0.000214980 3 6 -0.000112261 0.000000000 -0.000039187 4 6 0.000112261 0.000000000 -0.000039187 5 1 0.000029586 0.000000000 0.000080539 6 1 -0.000029586 0.000000000 0.000080539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214980 RMS 0.000076997 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000132( 1) 3 C 2 -0.000025( 2) 1 0.000584( 6) 4 C 2 -0.000025( 3) 1 0.000584( 7) 3 0.000000( 10) 0 5 H 4 0.000008( 4) 2 0.000174( 8) 1 0.000000( 11) 0 6 H 3 0.000008( 5) 2 0.000174( 9) 1 0.000000( 12) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000583766 RMS 0.000251816 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) Virtual (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.31762 -11.31553 -11.25596 -11.24105 -1.21454 Alpha occ. eigenvalues -- -0.95921 -0.82149 -0.75904 -0.60085 -0.52556 Alpha occ. eigenvalues -- -0.47355 -0.41533 -0.31758 Alpha virt. eigenvalues -- 0.09683 0.13206 0.24902 0.25006 0.25615 Alpha virt. eigenvalues -- 0.35312 0.37888 0.52694 0.54891 0.61760 Alpha virt. eigenvalues -- 0.68999 0.70141 0.75235 0.81346 0.83153 Alpha virt. eigenvalues -- 0.86875 0.89372 0.93950 0.95555 0.96594 Alpha virt. eigenvalues -- 1.07661 1.13651 1.16402 1.31430 1.40994 Alpha virt. eigenvalues -- 1.43979 1.53264 1.54813 1.70172 1.74951 Alpha virt. eigenvalues -- 1.81925 1.88912 1.96097 2.05287 2.18654 Alpha virt. eigenvalues -- 2.20864 2.36061 2.42894 2.45974 2.61228 Alpha virt. eigenvalues -- 2.68778 2.71695 2.76084 2.95504 3.20921 Alpha virt. eigenvalues -- 3.35112 3.44915 4.39634 4.50604 4.74226 Alpha virt. eigenvalues -- 5.02707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.423557 0.747888 -0.035224 -0.035224 -0.000564 -0.000564 2 C 0.747888 5.010236 0.217420 0.217420 -0.017802 -0.017802 3 C -0.035224 0.217420 4.953197 0.648976 -0.013572 0.362577 4 C -0.035224 0.217420 0.648976 4.953197 0.362577 -0.013572 5 H -0.000564 -0.017802 -0.013572 0.362577 0.407623 -0.000249 6 H -0.000564 -0.017802 0.362577 -0.013572 -0.000249 0.407623 Total atomic charges: 1 1 C -0.099868 2 C -0.157360 3 C -0.133374 4 C -0.133374 5 H 0.261988 6 H 0.261988 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.099868 2 C -0.157360 3 C 0.128614 4 C 0.128614 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 206.7761 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -4.7896 Tot= 4.7896 Quadrupole moment (Debye-Ang): XX= -24.9840 YY= -17.5247 ZZ= -29.0904 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -29.5775 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3392 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7763 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -26.7464 YYYY= -52.0994 ZZZZ= -260.3010 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.8910 XXZZ= -43.6306 YYZZ= -33.8486 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.224122563643D+01 E-N=-5.189518584199D+02 KE= 1.521147900102D+02 Symmetry A1 KE= 1.109415766786D+02 Symmetry A2 KE=-2.471002200994D-17 Symmetry B1 KE= 4.241074042893D+00 Symmetry B2 KE= 3.693213928867D+01 Exact polarizability: 15.955 0.000 33.411 0.000 0.000 49.543 Approx polarizability: 16.112 0.000 33.318 0.000 0.000 45.604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: R2 R3 R5 A3 A5 R2 0.66234 R3 0.01549 1.06618 R5 -0.00527 -0.00537 0.79199 A3 0.23762 -3.13702 0.01155 18.50253 A5 -0.04096 0.01489 -0.00482 0.38631 0.28242 Eigenvalues --- 0.24163 0.53169 0.67950 0.79238 19.06026 Angle between quadratic step and forces= 69.98 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 2.45311 -0.00013 0.00000 -0.00016 -0.00016 2.45295 R3 2.81231 -0.00005 0.00000 0.00013 0.00013 2.81243 R5 2.03628 0.00002 0.00000 0.00003 0.00003 2.03631 A3 2.69123 0.00117 0.00000 0.00006 0.00006 2.69129 A5 2.46352 0.00035 0.00000 0.00112 0.00112 2.46463 Item Value Threshold Converged? Maximum Force 0.001168 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.001117 0.001800 YES RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-2.386868D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|GINC-UNK|Freq|RMP2-FC|6-31G(d)|C4H2|PCUSER|20-Nov-1995|1||# RHF/6- 31G* FREQ MP2||C2CHCH carbene||0,1|C|C,1,R2|C,2,R3,1,A3|C,2,R3,1,A3,3, 180.,0|H,4,R5,2,A5,1,0.,0|H,3,R5,2,A5,1,0.,0||R2=1.29812963|R3=1.48820 912|R5=1.07755423|A3=154.19605658|A5=141.14912751||Version=486-Windows -G94RevB.2|State=1-A1|HF=-152.3946067|MP2=-152.8656859|RMSD=3.975e-009 |RMSF=7.700e-005|Dipole=0.,0.,1.8791055|DipoleDeriv=-0.3752302,0.,0.,0 .,-0.2601288,0.,0.,0.,0.7393397,0.0954388,0.,0.,0.,-0.0933675,0.,0.,0. ,-1.2351137,-0.0106935,0.,-0.4352755,0.,-0.0217023,0.,0.1015095,0.,0.2 251718,-0.0106935,0.,0.4352755,0.,-0.0217023,0.,-0.1015095,0.,0.225171 8,0.1505892,0.,-0.0398828,0.,0.1984505,0.,0.038543,0.,0.0227152,0.1505 892,0.,0.0398828,0.,0.1984505,0.,-0.038543,0.,0.0227152|Polar=33.41115 57,0.,15.9546624,0.,0.,49.5431468|PG=C02V [C2(C1C1),SGV(C2H2)]|NImag=0 ||0.00415594,0.,0.01087823,0.,0.,0.66233896,0.00098658,0.,0.,0.0849941 6,0.,-0.02116215,0.,0.,0.04412975,0.,0.,-0.60527918,0.,0.,0.96556504,- 0.00280792,0.,0.04314421,-0.04673028,0.,-0.15792667,1.08964314,0.,0.00 484630,0.,0.,-0.01518546,0.,0.,0.05667556,-0.00913580,0.,-0.03874646,- 0.04305024,0.,-0.16387654,0.21888286,0.,0.29361669,-0.00280792,0.,-0.0 4314421,-0.04673028,0.,0.15792667,-0.70527248,0.,-0.04276627,1.0896431 4,0.,0.00484631,0.,0.,-0.01518547,0.,0.,-0.02998864,0.,0.,0.05667555,0 .00913580,0.,-0.03874646,0.04305024,0.,-0.16387654,0.04276627,0.,0.002 44834,-0.21888286,0.,0.29361669,0.00023666,0.,0.00192518,0.00373991,0. ,-0.00606485,-0.00183239,0.,0.00975500,-0.33300007,0.,0.13368556,0.330 70612,0.,0.00029566,0.,0.,0.00370167,0.,0.,0.00911793,0.,0.,-0.0254656 9,0.,0.,0.01308771,0.00004939,0.,0.01021657,0.01768773,0.,-0.01626640, -0.01221726,0.,0.00382889,0.13464940,0.,-0.09727092,-0.13973507,0.,0.0 9722659,0.00023666,0.,-0.00192518,0.00373991,0.,0.00606485,-0.33300007 ,0.,-0.13368556,-0.00183239,0.,-0.00975500,0.00014977,0.,-0.00043419,0 .33070612,0.,0.00029566,0.,0.,0.00370167,0.,0.,-0.02546569,0.,0.,0.009 11793,0.,0.,-0.00073728,0.,0.,0.01308771,-0.00004939,0.,0.01021657,-0. 01768773,0.,-0.01626640,-0.13464940,0.,-0.09727092,0.01221726,0.,0.003 82889,0.00043419,0.,0.00226526,0.13973507,0.,0.09722659||0.,0.,-0.0001 3228,0.,0.,0.00021498,0.00011226,0.,0.00003919,-0.00011226,0.,0.000039 19,-0.00002959,0.,-0.00008054,0.00002959,0.,-0.00008054|||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 7 hours 6 minutes 15.0 seconds. File lengths (MBytes): RWF= 142 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94