Entering Link 1 = L1.EXE PID= 2478. 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 21-Nov-1995 *********************************************** %chk=631SMUF Default route: MaxDisk=209715200 -------------------- #UHF/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=2,25=1,30=1/1,2,3; 4/7=2/1; 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; ------------- Cyclobutenyne ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C 0.00002 0.6932 -0.87941 C -0.00002 -0.6932 -0.87941 C 0. 0.67816 0.64725 C 0. -0.67816 0.64725 H -0.00002 1.47093 1.39293 H 0.00002 -1.47093 1.39293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 28 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 0 0.000016 0.693202 -0.879405 2 2 C 0 -0.000016 -0.693202 -0.879405 3 3 C 0 0.000000 0.678157 0.647251 4 4 C 0 0.000000 -0.678157 0.647251 5 5 H 0 -0.000021 1.470931 1.392927 6 6 H 0 0.000021 -1.470931 1.392927 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000016 0.693202 -0.879405 2 6 -0.000016 -0.693202 -0.879405 3 6 0.000000 0.678157 0.647251 4 6 0.000000 -0.678157 0.647251 5 1 -0.000021 1.470931 1.392927 6 1 0.000021 -1.470931 1.392927 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386404 0.000000 3 C 1.526730 2.052146 0.000000 4 C 2.052146 1.526730 1.356314 0.000000 5 H 2.401740 3.137987 1.088358 2.274777 0.000000 6 H 3.137987 2.401740 2.274777 1.088358 2.941862 6 6 H 0.000000 Interatomic angles: C2-C1-C3= 89.4354 C1-C2-C4= 89.4354 C1-C3-C4= 90.5646 C2-C4-C3= 90.5646 C2-C1-H5=108.894 C1-C3-H5=132.6819 C2-C3-H5=175.1791 C1-C4-H5= 67.2028 C2-C4-H5=109.7 C4-C3-H5=136.7535 C1-C2-H6=108.894 C1-C3-H6=109.7 C2-C3-H6= 67.2028 C1-C4-H6=175.1791 C2-C4-H6=132.6819 C3-C4-H6=136.7535 C1-H5-H6= 71.106 C2-H6-H5= 71.106 H5-C3-H6=117.6181 H5-C4-H6=117.6181 Stoichiometry C4H2(3) Framework group C2[X(C4H2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000016 0.693202 -0.879405 2 6 -0.000016 -0.693202 -0.879405 3 6 0.000000 0.678157 0.647251 4 6 0.000000 -0.678157 0.647251 5 1 -0.000021 1.470931 1.392927 6 1 0.000021 -1.470931 1.392927 ---------------------------------------------------------- Rotational constants (GHZ): 18.7654498 15.6111318 8.5217871 Isotopes: C-12,C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 64 basis functions 120 primitive gaussians 14 alpha electrons 12 beta electrons nuclear repulsion energy 84.7822623852 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.302D-03 Projected INDO Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) of initial guess= 2.0052 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UHF) = -152.327139369 A.U. after 17 cycles Convg = 0.4293D-08 -V/T = 2.0014 S**2 = 2.0183 Annihilation of the first spin contaminant: S**2 before annihilation 2.0183, after 2.0001 Range of M.O.s used for correlation: 5 64 NBasis= 64 NAE= 14 NBE= 12 NFC= 4 NFV= 0 NROrb= 60 NOA= 10 NOB= 8 NVA= 50 NVB= 52 Semi-Direct transformation. ModeAB= 4 MOrb= 14 LenV= 3798172 LASXX= 669361 LTotXX= 669361 LenRXX= 1379161 LTotAB= 709800 MaxLAS= 1042944 LenRXY= 0 NonZer= 2048522 LenScr= 6870955 LnRSAI= 1042944 LnScr1= 5362588 MaxDsk= 209715200 Total= 14655648 SrtSym= T JobTyp=1 Pass 1: I= 1 to 14. (rs|ai) integrals will be sorted in core. ModeAB= 4 MOrb= 12 LenV= 3798172 LASXX= 520287 LTotXX= 520287 LenRXX= 619737 LTotAB= 99450 MaxLAS= 893952 LenRXY= 0 NonZer= 1140024 LenScr= 5508208 LnRSAI= 893952 LnScr1= 5139100 MaxDsk= 209715200 Total= 12160997 SrtSym= T JobTyp=2 Pass 1: I= 1 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2537375105D-01 E2= -0.6820424782D-01 alpha-beta T2 = 0.1423679360D+00 E2= -0.3500260953D+00 beta-beta T2 = 0.2464643139D-01 E2= -0.5531552506D-01 ANorm= 0.1091965255D+01 E2= -0.4735458682D+00 EUMP2= -0.15280068523678D+03 (S**2,0)= 0.20183D+01 (S**2,1)= 0.20024D+01 E(PUHF)= -0.15233086891D+03 E(PMP2)= -0.15280280683D+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. 18 vectors were produced by pass 6. 17 vectors were produced by pass 7. 11 vectors were produced by pass 8. 5 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 9.07D-13 Conv= 1.00D-12. Inverted reduced A of dimension 161 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 = 2584208 WUsed= 2325586 WInt= 42112 WEnd= 15008256 Dk804= 2839200 Dk1111= 7571200 Dk1112= 7154784 MaxDsk= 209715200 LAFull= 2584208 LimDsk= 209715200 NUsed= 35541602 28529250 20670135 20570530 17446805 15364322 In DefCFB: NBatch= 1, ICI= 14, ICA= 52, LFMax= 13 Large arrays: LIAPS= 21692416, LIARS= 9784320 words. In DefCFB: NBatch= 1, ICI= 14, ICA= 52, LFMax= 13 Large arrays: LIAPS= 21692416, LIARS= 9784320 words. Semi-Direct transformation. ModeAB= 2 MOrb= 14 LenV= 3799336 LASXX= 1526861 LTotXX= 1526861 LenRXX= 1526861 LTotAB= 1674400 MaxLAS= 1863680 LenRXY= 1863680 NonZer= 3053722 LenScr= 8379919 LnRSAI= 0 LnScr1= 0 MaxDsk= 209715200 Total= 11770460 SrtSym= F JobTyp=1 Pass 1: I= 1 to 14. (rs|ai) integrals will be sorted in core. ModeAB= 2 MOrb= 12 LenV= 3799336 LASXX= 1347711 LTotXX= 1347711 LenRXX= 1597440 LTotAB= 895050 MaxLAS= 1597440 LenRXY= 895050 NonZer= 2695422 LenScr= 7842469 LnRSAI= 0 LnScr1= 0 MaxDsk= 209715200 Total= 13725500 SrtSym= F JobTyp=2 Pass 1: I= 1 to 12. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2537375105D-01 E2= -0.6820424782D-01 alpha-beta T2 = 0.1423679360D+00 E2= -0.3500260953D+00 beta-beta T2 = 0.2464643139D-01 E2= -0.5531552506D-01 ANorm= 0.1544272073D+01 E2= -0.4735458682D+00 EUMP2= -0.15280068523678D+03 (S**2,0)= 0.20183D+01 (S**2,1)= 0.20024D+01 E(PUHF)= -0.15233086891D+03 E(PMP2)= -0.15280280683D+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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 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= 493 NAB= 168 NAA= 91 NBB= 66. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 493 IRICut= 493 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 --- -0.5752 0.0007 0.0010 0.0013 0.4123 0.8873 Low frequencies --- 231.9425 868.9283 1049.6332 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 A A A Frequencies -- 231.9425 868.9283 1049.6332 Red. masses -- 3.0601 1.6622 1.6492 Frc consts -- 0.0970 0.7395 1.0705 IR Inten -- 0.0000 0.0000 1.3840 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 0.26 0.00 0.00 -0.04 0.00 0.00 0.00 -0.03 0.14 2 6 -0.26 0.00 0.00 0.04 0.00 0.00 0.00 0.03 0.14 3 6 -0.15 0.00 0.00 0.17 0.00 0.00 0.00 0.04 -0.09 4 6 0.15 0.00 0.00 -0.17 0.00 0.00 0.00 -0.04 -0.09 5 1 -0.64 0.00 0.00 -0.69 0.00 0.00 0.00 0.44 -0.52 6 1 0.64 0.00 0.00 0.69 0.00 0.00 0.00 -0.44 -0.52 4 5 6 B A B Frequencies -- 1054.7877 1160.1134 1300.6494 Red. masses -- 2.2088 2.3797 2.0894 Frc consts -- 1.4479 1.8870 2.0826 IR Inten -- 53.9261 0.1474 224.6383 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 -0.02 0.23 0.00 -0.01 -0.16 0.00 0.06 -0.14 2 6 0.00 -0.02 -0.23 0.00 0.01 -0.16 0.00 0.06 0.14 3 6 0.00 -0.02 -0.06 0.00 0.05 0.19 0.00 -0.10 0.12 4 6 0.00 -0.02 0.06 0.00 -0.05 0.19 0.00 -0.10 -0.12 5 1 0.00 0.40 -0.53 0.00 0.57 -0.34 0.00 0.47 -0.48 6 1 0.00 0.40 0.53 0.00 -0.57 -0.34 0.00 0.47 0.48 7 8 9 A A B Frequencies -- 1378.3334 1556.9319 1614.0504 Red. masses -- 9.5065 5.8754 1.1949 Frc consts -- 10.6409 8.3913 1.8340 IR Inten -- 23.7577 8.0102 6325.0500 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 0.61 0.02 0.00 0.10 0.00 0.03 0.00 0.00 2 6 0.00 -0.61 0.02 0.00 -0.10 0.00 0.03 0.00 0.00 3 6 0.00 -0.11 0.01 0.00 0.46 -0.05 -0.09 0.00 0.00 4 6 0.00 0.11 0.01 0.00 -0.46 -0.05 -0.09 0.00 0.00 5 1 0.00 0.14 -0.31 0.00 0.06 0.52 0.70 0.00 0.00 6 1 0.00 -0.14 -0.31 0.00 -0.06 0.52 0.70 0.00 0.00 10 11 12 B A B Frequencies -- 2980.1633 3253.7898 3996.0593 Red. masses -- 1.1931 1.1162 4.6857 Frc consts -- 6.2434 6.9629 44.0849 IR Inten -- 2133.8863 16.9392 10973.9967 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 0.06 -0.03 0.00 0.00 0.00 0.00 0.16 -0.06 2 6 0.00 0.06 0.03 0.00 0.00 0.00 0.00 0.16 0.06 3 6 0.00 -0.02 -0.06 0.00 -0.06 -0.04 0.00 -0.19 -0.32 4 6 0.00 -0.02 0.06 0.00 0.06 -0.04 0.00 -0.19 0.32 5 1 0.00 -0.52 -0.48 0.00 0.52 0.48 0.00 0.42 0.39 6 1 0.00 -0.52 0.48 0.00 -0.52 0.48 0.00 0.42 -0.39 ------------------- - 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 -- 96.17362 115.60604 211.77966 X 0.00000 0.00001 1.00000 Y 0.00000 1.00000 -0.00001 Z 1.00000 0.00000 0.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 2. ROTATIONAL TEMPERATURES (KELVIN) 0.90059 0.74921 0.40898 ROTATIONAL CONSTANTS (GHZ) 18.76545 15.61113 8.52179 Zero-point vibrational energy 122290.6 (Joules/Mol) 29.22815 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 1 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 333.71 1250.19 1510.18 1517.60 1669.13 (KELVIN) 1871.33 1983.10 2240.06 2322.25 4287.77 4681.45 5749.40 Zero-point correction= 0.046578 (Hartree/Particle) Thermal correction to Energy= 0.050090 Thermal correction to Enthalpy= 0.051034 Thermal correction to Gibbs Free Energy= 0.021041 Sum of electronic and zero-point Energies= -152.754107 Sum of electronic and thermal Energies= -152.750596 Sum of electronic and thermal Enthalpies= -152.749651 Sum of electronic and thermal Free Energies= -152.779644 E CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 31.432 9.550 63.125 ELECTRONIC 0.000 0.000 2.183 TRANSLATIONAL 0.889 2.981 37.653 ROTATIONAL 0.889 2.981 21.004 VIBRATIONAL 29.654 3.589 2.285 VIBRATION 1 0.653 1.792 1.864 Q LOG10(Q) LN(Q) TOTAL BOT 0.209840D-09 -9.678113 -22.715541 TOTAL V=0 0.557367D+12 11.746142 26.615628 VIB (BOT) 0.579251D-21 -21.237133 -48.900306 VIB (BOT) 1 0.848449D+00 -0.071374 -0.164345 VIB (V=0) 0.153858D+01 0.187121 0.430863 VIB (V=0) 1 0.148482D+01 0.171673 0.395292 ELECTRONIC 0.300000D+01 0.477121 1.098612 TRANSLATIONAL 0.139033D+08 7.143119 16.447640 ROTATIONAL 0.868520D+04 3.938780 9.069376 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000276 -0.000001045 -0.000000027 2 6 0.000000276 0.000001045 -0.000000027 3 6 -0.000000582 -0.000001080 -0.000000384 4 6 0.000000582 0.000001080 -0.000000384 5 1 0.000000398 0.000000454 0.000000411 6 1 -0.000000398 -0.000000454 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001080 RMS 0.000000610 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) -0.000001( 7) 0.000000( 13) 2 C 0.000000( 2) 0.000001( 8) 0.000000( 14) 3 C -0.000001( 3) -0.000001( 9) 0.000000( 15) 4 C 0.000001( 4) 0.000001( 10) 0.000000( 16) 5 H 0.000000( 5) 0.000000( 11) 0.000000( 17) 6 H 0.000000( 6) 0.000000( 12) 0.000000( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000001080 RMS 0.000000610 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Beta Orbitals: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) The electronic state is 3-A. Alpha occ. eigenvalues -- -11.30891 -11.30740 -11.27380 -11.27238 -1.22319 Alpha occ. eigenvalues -- -0.93315 -0.86167 -0.68769 -0.64721 -0.58166 Alpha occ. eigenvalues -- -0.53343 -0.43258 -0.38475 -0.31966 Alpha virt. eigenvalues -- 0.04224 0.23277 0.25549 0.27424 0.30619 Alpha virt. eigenvalues -- 0.38214 0.50311 0.59258 0.64182 0.69543 Alpha virt. eigenvalues -- 0.71589 0.72736 0.78380 0.81787 0.82052 Alpha virt. eigenvalues -- 0.83925 0.90090 0.90518 0.98694 1.02494 Alpha virt. eigenvalues -- 1.03296 1.09855 1.15661 1.16741 1.39382 Alpha virt. eigenvalues -- 1.51100 1.58711 1.64895 1.71909 1.76545 Alpha virt. eigenvalues -- 1.80686 2.00897 2.20251 2.20876 2.27217 Alpha virt. eigenvalues -- 2.33699 2.55560 2.55572 2.56760 2.56784 Alpha virt. eigenvalues -- 2.72335 2.78100 2.82790 2.96044 3.19309 Alpha virt. eigenvalues -- 3.26709 4.32060 4.55276 4.62008 4.88220 Beta occ. eigenvalues -- -11.30008 -11.29863 -11.25214 -11.25082 -1.17562 Beta occ. eigenvalues -- -0.87258 -0.82564 -0.65328 -0.58464 -0.54051 Beta occ. eigenvalues -- -0.43922 -0.28844 Beta virt. eigenvalues -- 0.04998 0.07070 0.09319 0.26743 0.28551 Beta virt. eigenvalues -- 0.32594 0.33856 0.39868 0.55065 0.63299 Beta virt. eigenvalues -- 0.65485 0.70617 0.75612 0.77123 0.84619 Beta virt. eigenvalues -- 0.85020 0.85688 0.86074 0.95263 0.95608 Beta virt. eigenvalues -- 1.00215 1.03922 1.05128 1.11828 1.19406 Beta virt. eigenvalues -- 1.19921 1.40578 1.56657 1.62069 1.66938 Beta virt. eigenvalues -- 1.74585 1.81997 1.85726 2.04836 2.22870 Beta virt. eigenvalues -- 2.24034 2.30695 2.38367 2.58195 2.58250 Beta virt. eigenvalues -- 2.60468 2.60929 2.76258 2.81086 2.86018 Beta virt. eigenvalues -- 2.97854 3.21407 3.29001 4.34401 4.57535 Beta virt. eigenvalues -- 4.64031 4.90319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348893 0.552131 0.337094 -0.183179 -0.018885 0.010275 2 C 0.552131 5.348893 -0.183179 0.337094 0.010275 -0.018885 3 C 0.337094 -0.183179 5.104869 0.609670 0.341671 -0.026727 4 C -0.183179 0.337094 0.609670 5.104869 -0.026727 0.341671 5 H -0.018885 0.010275 0.341671 -0.026727 0.461612 0.002328 6 H 0.010275 -0.018885 -0.026727 0.341671 0.002328 0.461612 Total atomic charges: 1 1 C -0.046328 2 C -0.046328 3 C -0.183398 4 C -0.183398 5 H 0.229726 6 H 0.229726 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046328 2 C -0.046328 3 C 0.046328 4 C 0.046328 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.885709 0.058708 -0.080135 -0.078877 0.001520 0.001132 2 C 0.058708 0.885709 -0.078877 -0.080135 0.001132 0.001520 3 C -0.080135 -0.078877 0.365202 0.000805 0.005251 0.003842 4 C -0.078877 -0.080135 0.000805 0.365202 0.003842 0.005251 5 H 0.001520 0.001132 0.005251 0.003842 -0.013907 -0.001981 6 H 0.001132 0.001520 0.003842 0.005251 -0.001981 -0.013907 Total atomic spin densities: 1 1 C 0.788057 2 C 0.788057 3 C 0.216087 4 C 0.216087 5 H -0.004144 6 H -0.004144 Sum of Mulliken spin densities= 2.00000 Fermi contact analysis (atomic units). 1 1 C 0.383580 2 C 0.383580 3 C 0.157010 4 C 0.157010 5 H -0.000275 6 H -0.000275 Electronic spatial extent (au): = 174.0597 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 3.3248 Tot= 3.3248 Quadrupole moment (Debye-Ang): XX= -23.4948 YY= -23.5286 ZZ= -24.7436 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 12.4364 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7758 XZZ= 0.0000 YZZ= 0.0000 YYZ= 10.5396 XYZ= 0.0001 Hexadecapole moment (Debye-Ang**3): XXXX= -24.5133 YYYY= -106.1645 ZZZZ= -125.7750 XXXY= -0.0003 XXXZ= 0.0000 YYYX= -0.0007 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -21.8837 XXZZ= -25.5594 YYZZ= -37.8964 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 8.478226238516D+01 E-N=-5.240773419245D+02 KE= 1.521076128252D+02 Symmetry A KE= 3.902033889009D+01 Symmetry B KE= 3.858441059407D+01 Exact polarizability: -55.434 0.007 -0.733 0.000 0.000 39.997 Approx polarizability: 17.237 0.001 55.099 0.000 0.000 34.091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 28 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 0.02079 Y1 0.00000 1.04632 Z1 -0.00001 -0.29630 0.47547 X2 -0.00114 -0.00002 0.00000 0.02079 Y2 -0.00002 0.17707 -0.31033 0.00000 1.04632 Z2 0.00000 0.31033 -0.18656 0.00001 0.29630 X3 -0.05108 0.00003 0.00001 -0.00882 0.00003 Y3 0.00001 -0.59570 0.28806 0.00001 -0.64838 Z3 0.00002 -1.04429 0.20142 0.00002 -1.03202 X4 -0.00882 0.00003 0.00000 -0.05108 0.00003 Y4 0.00001 -0.64838 0.30750 0.00001 -0.59570 Z4 -0.00002 1.03202 -0.48208 -0.00002 1.04429 X5 0.02469 -0.00002 0.00000 0.01554 -0.00002 Y5 0.00000 0.01448 0.00535 0.00000 0.00622 Z5 0.00000 -0.00893 -0.00007 0.00000 -0.00717 X6 0.01554 -0.00002 0.00000 0.02469 -0.00002 Y6 0.00000 0.00622 0.00571 0.00000 0.01448 Z6 0.00000 0.00717 -0.00818 0.00000 0.00893 Z2 X3 Y3 Z3 X4 Z2 0.47547 X3 0.00000 0.16292 Y3 -0.30750 -0.00004 1.40143 Z3 -0.48208 -0.00008 1.21043 2.36483 X4 -0.00001 0.01959 -0.00003 -0.00007 0.16292 Y4 -0.28806 -0.00003 0.08249 1.03275 -0.00004 Z4 0.20142 0.00007 -1.03275 -1.89751 0.00008 X5 0.00000 -0.08439 0.00003 0.00005 -0.03823 Y5 -0.00571 0.00000 -0.22952 -0.16322 0.00000 Z5 -0.00818 0.00000 -0.15173 -0.20175 0.00000 X6 0.00000 -0.03823 0.00002 0.00005 -0.08439 Y6 -0.00535 0.00000 -0.01031 -0.00365 0.00000 Z6 -0.00007 0.00000 -0.00651 0.01509 0.00000 Y4 Z4 X5 Y5 Z5 Y4 1.40143 Z4 -1.21043 2.36483 X5 0.00002 -0.00005 0.04968 Y5 -0.01031 0.00365 0.00000 0.21949 Z5 0.00651 0.01509 0.00000 0.16062 0.19478 X6 0.00003 -0.00005 0.03271 0.00000 0.00000 Y6 -0.22952 0.16322 0.00000 -0.00036 0.00070 Z6 0.15173 -0.20175 0.00000 -0.00070 0.00014 X6 Y6 Z6 X6 0.04968 Y6 0.00000 0.21949 Z6 0.00000 -0.16062 0.19478 Eigenvalues --- 0.00986 0.05211 0.11310 0.16248 0.23430 Eigenvalues --- 0.28861 0.40744 0.66531 0.66718 0.87217 Eigenvalues --- 1.44949 6.79929 Angle between quadratic step and forces= 72.45 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000003 0.000000 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00003 0.00000 0.00000 -0.00003 -0.00004 -0.00001 Y1 1.30996 0.00000 0.00000 0.00000 0.00000 1.30996 Z1 -1.66183 0.00000 0.00000 0.00000 0.00000 -1.66184 X2 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00001 Y2 -1.30996 0.00000 0.00000 0.00000 0.00000 -1.30996 Z2 -1.66183 0.00000 0.00000 0.00000 0.00000 -1.66184 X3 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 Y3 1.28153 0.00000 0.00000 0.00000 0.00000 1.28153 Z3 1.22313 0.00000 0.00000 0.00000 0.00000 1.22313 X4 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 Y4 -1.28153 0.00000 0.00000 0.00000 0.00000 -1.28153 Z4 1.22313 0.00000 0.00000 0.00000 0.00000 1.22313 X5 -0.00004 0.00000 0.00000 0.00004 0.00002 -0.00002 Y5 2.77966 0.00000 0.00000 0.00000 0.00000 2.77966 Z5 2.63225 0.00000 0.00000 0.00000 0.00000 2.63225 X6 0.00004 0.00000 0.00000 -0.00004 -0.00002 0.00002 Y6 -2.77966 0.00000 0.00000 0.00000 0.00000 -2.77966 Z6 2.63225 0.00000 0.00000 0.00000 0.00000 2.63225 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-2.608917D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|GINC-UNK|Freq|UMP2-FC|6-31G(d)|C4H2(3)|PCUSER|22-Nov-1995|0||#UHF/ 6-31G* FREQ MP2||Cyclobutenyne||0,3|C,0.000016,0.693202,-0.8794052308| C,-0.000016,-0.693202,-0.8794052308|C,0.,0.678157,0.6472507692|C,0.,-0 .678157,0.6472507692|H,-0.000021,1.470931,1.3929267692|H,0.000021,-1.4 70931,1.3929267692||Version=486-Windows-G94RevB.2|State=3-A|HF=-152.32 71394|MP2=-152.8006852|PUHF=-152.3308689|PMP2-0=-152.8028068|S2=2.018| S2-1=2.002|S2A=2.|RMSD=4.293e-009|RMSF=6.104e-007|Dipole=0.,0.,1.35463 98|DipoleDeriv=0.5851676,-0.0000709,-0.0000152,-0.0006664,4.029967,-0. 3166656,-0.0001251,-2.7249596,-0.0776256,0.5851942,-0.0000709,0.000015 2,-0.0006664,4.0299668,0.3166655,0.0001251,2.7249598,-0.0776256,-2.263 8946,0.0002701,-0.0000052,0.0006475,-4.0991909,0.3468379,0.0015512,-6. 4585863,0.089384,-2.2639312,0.00027,0.0000052,0.0006475,-4.0991906,-0. 3468378,-0.0015512,6.458586,0.0893837,1.6787301,-0.0001992,0.0000072,0 .0000189,0.0692238,-0.0782785,0.0000446,-0.1293732,-0.0117583,1.678733 9,-0.0001992,-0.0000072,0.0000189,0.0692238,0.0782785,-0.0000446,0.129 3733,-0.0117582|Polar=-55.4344042,0.0069698,-0.7332997,0.,0.0000028,39 .9966191|PG=C02 [X(C4H2)]|NImag=0||0.02078997,0.00000162,1.04632392,-0 .00000665,-0.29630189,0.47547483,-0.00113640,-0.00001756,-0.00000101,0 .02079047,-0.00001758,0.17706575,-0.31032652,0.00000163,1.04632390,0.0 0000101,0.31032654,-0.18655950,0.00000666,0.29630188,0.47547485,-0.051 07612,0.00002989,0.00000536,-0.00881544,0.00003106,-0.00000431,0.16291 766,0.00000849,-0.59570447,0.28806143,0.00000738,-0.64838444,-0.307500 98,-0.00003790,1.40142617,0.00002321,-1.04429183,0.20141671,0.00001861 ,-1.03201853,-0.48208136,-0.00007640,1.21042626,2.36483386,-0.00881513 ,0.00003105,0.00000432,-0.05107719,0.00002988,-0.00000536,0.01959228,- 0.00002711,-0.00007103,0.16291974,0.00000739,-0.64838441,0.30750095,0. 00000848,-0.59570442,-0.28806140,-0.00002713,0.08249037,1.03275294,-0. 00003788,1.40142610,-0.00001863,1.03201854,-0.48208136,-0.00002318,1.0 4429182,0.20141669,0.00007106,-1.03275300,-1.89750804,0.00007637,-1.21 042621,2.36483388,0.02469449,-0.00002213,0.00000016,0.01554360,-0.0000 2287,0.00000217,-0.08439035,0.00002854,0.00005403,-0.03822857,0.000020 60,-0.00005158,0.04967529,-0.00000006,0.01448177,0.00535225,0.00000014 ,0.00621745,-0.00571379,0.00000389,-0.22951871,-0.16321860,0.00000018, -0.01030891,0.00365024,-0.00000434,0.21948849,0.00000099,-0.00892530,- 0.00007238,-0.00000008,-0.00717394,-0.00817831,0.00000327,-0.15172727, -0.20175013,-0.00000103,0.00650645,0.01508896,-0.00000397,0.16062499,0 .19477598,0.01554320,-0.00002287,-0.00000218,0.02469497,-0.00002213,-0 .00000016,-0.03822802,0.00002060,0.00005158,-0.08439112,0.00002854,-0. 00005403,0.03270555,0.00000019,0.00000081,0.04967543,0.00000014,0.0062 1744,0.00571379,-0.00000006,0.01448178,-0.00535225,0.00000018,-0.01030 891,-0.00365024,0.00000389,-0.22951872,0.16321860,0.00000019,-0.000360 08,0.00069508,-0.00000434,0.21948849,0.00000008,0.00717395,-0.00817831 ,-0.00000099,0.00892530,-0.00007237,0.00000102,-0.00650645,0.01508897, -0.00000327,0.15172727,-0.20175014,-0.00000081,-0.00069508,0.00013588, 0.00000397,-0.16062499,0.19477598||0.00000028,0.00000104,0.00000003,-0 .00000028,-0.00000104,0.00000003,0.00000058,0.00000108,0.00000038,-0.0 0000058,-0.00000108,0.00000038,-0.00000040,-0.00000045,-0.00000041,0.0 0000040,0.00000045,-0.00000041|||@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 13 hours 11 minutes 35.0 seconds. File lengths (MBytes): RWF= 286 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94