Entering Link 1 = L1.EXE PID= 1150. 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 25-Jan-1996 *********************************************** %chk=631SMF Default route: MaxDisk=100000000 SCF=Direct -------------------- #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=100000000,30=-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=100000000,30=-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; ------ H2CCC: ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 X 2 1. 1 90. C 2 R4 3 90. 1 180. 0 H 4 R5 2 A5 3 0. 0 H 4 R5 2 A5 3 180. 0 Variables: R2 1.29312 R4 1.33541 R5 1.08957 A5 121.8766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.2931 calculate D2E/DX2 analytically ! ! R4 1.3354 calculate D2E/DX2 analytically ! ! R5 1.0896 calculate D2E/DX2 analytically ! ! A5 121.8766 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 1.293116( 1) 3 X 2 1.000000( 2) 1 90.000( 6) 4 3 C 2 1.335406( 3) 3 90.000( 7) 1 180.000( 10) 0 5 4 H 4 1.089572( 4) 2 121.877( 8) 3 0.000( 11) 0 6 5 H 4 1.089572( 5) 2 121.877( 9) 3 180.000( 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 1.293116 3 -1 1.000000 0.000000 1.293116 4 6 0.000000 0.000000 2.628522 5 1 0.925251 0.000000 3.203916 6 1 -0.925251 0.000000 3.203916 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.293116 0.000000 3 X 1.634671 1.000000 0.000000 4 C 2.628522 1.335406 1.668325 0.000000 5 H 3.334841 2.123027 1.912261 1.089572 0.000000 6 H 3.334841 2.123027 2.712517 1.089572 1.850502 6 6 H 0.000000 Interatomic angles: C1-C2-X3= 90. C1-C2-C4=180. X3-C2-C4= 90. C2-C4-H5=121.8766 C2-C4-H6=121.8766 H5-C4-H6=116.2468 Stoichiometry C3H2 Framework group C2V[C2(CCC),SGV(H2)] Deg. of freedom 4 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 1.496883 2 6 0.000000 0.000000 0.203767 3 6 0.000000 0.000000 -1.131639 4 1 0.000000 0.925251 -1.707033 5 1 0.000000 -0.925251 -1.707033 ---------------------------------------------------------- Rotational constants (GHZ): 292.8755573 10.4578922 10.0973401 Isotopes: C-12,C-12,C-12,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.714. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 49 basis functions 92 primitive gaussians 10 alpha electrons 10 beta electrons nuclear repulsion energy 47.2546310108 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.627D-03 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) Virtual (B1) (B2) (A1) (B1) (A1) (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) (B1) (B2) (A1) (A1) (A1) (A2) (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= 1200172. SCF Done: E(RHF) = -114.590174634 A.U. after 13 cycles Convg = 0.9113D-08 -V/T = 2.0019 S**2 = 0.0000 Range of M.O.s used for correlation: 4 49 NBasis= 49 NAE= 10 NBE= 10 NFC= 3 NFV= 0 NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 **** Warning!!: The largest alpha MO coeffient is 0.10564935D+02 Spin components of T(2) and E(2): alpha-alpha T2 = 0.1645435395D-01 E2= -0.4159603184D-01 alpha-beta T2 = 0.1086373170D+00 E2= -0.2654185726D+00 beta-beta T2 = 0.1645435395D-01 E2= -0.4159603184D-01 ANorm= 0.1068431572D+01 E2= -0.3486106363D+00 EUMP2= -0.11493878527036D+03 G2DrvN: can do 5 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 18 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 15 vectors were produced by pass 4. 15 vectors were produced by pass 5. 13 vectors were produced by pass 6. 4 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.62D-15 Conv= 1.00D-12. Inverted reduced A of dimension 108 with in-core refinement. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 18 IRICut= 18 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Form MO integral derivatives with frozen-active canonical formalism. MDV= 5000000. Discarding MO integrals. Reordered first order wavefunction length = 304200 WUsed= 791161 WInt= 2176 WEnd= 5752704 Dk804= 593190 Dk1111= 2626093 Dk1112= 1931670 MaxDsk= 100000000 LAFull= 304200 LimDsk= 100000000 NUsed= 6849647 5457067 4003890 4019039 3434739 3045205 In DefCFB: NBatch= 1, ICI= 10, ICA= 39, LFMax= 13 Large arrays: LIAPS= 3745560, LIARS= 2006550 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1645435395D-01 E2= -0.4159603184D-01 alpha-beta T2 = 0.1086373170D+00 E2= -0.2654185726D+00 beta-beta T2 = 0.1645435395D-01 E2= -0.4159603184D-01 ANorm= 0.1510990420D+01 E2= -0.3486106363D+00 EUMP2= -0.11493878527036D+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= 8.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. G2DrvN: can do 5 atoms at a time, so will make 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 1931850. DD1Dir will call FoFMem 1 times, MxPair= 110 NAB= 55 NAA= 0 NBB= 0. Incrementing Dipole Derivatives Incrementing Force Constants Incrementing Polarizabilities Discarding MO integrals. Full mass-weighted force constant matrix: Low frequencies --- -25.2047 -4.6925 -0.4271 -0.0008 -0.0006 0.0006 Low frequencies --- 237.0796 273.8573 1057.8066 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 B1 B2 B1 Frequencies -- 237.0796 273.8572 1057.8066 Red. masses -- 6.0861 3.8587 1.3500 Frc consts -- 0.2015 0.1705 0.8900 IR Inten -- 2.4871 2.2344 18.8628 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 0.31 0.00 0.00 0.00 0.26 0.00 0.00 0.00 0.00 2 6 -0.58 0.00 0.00 0.00 -0.43 0.00 0.05 0.00 0.00 3 6 0.18 0.00 0.00 0.00 0.10 0.00 -0.17 0.00 0.00 4 1 0.52 0.00 0.00 0.00 0.39 0.46 0.70 0.00 0.00 5 1 0.52 0.00 0.00 0.00 0.39 -0.46 0.70 0.00 0.00 4 5 6 B2 A1 A1 Frequencies -- 1082.1336 1147.5078 1534.8298 Red. masses -- 1.3961 4.2057 1.2095 Frc consts -- 0.9632 3.2629 1.6787 IR Inten -- 1.9265 0.2366 5.7734 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 -0.01 0.00 0.00 0.00 0.39 0.00 0.00 -0.05 2 6 0.00 0.12 0.00 0.00 0.00 0.07 0.00 0.00 0.03 3 6 0.00 -0.15 0.00 0.00 0.00 -0.36 0.00 0.00 0.12 4 1 0.00 0.26 0.65 0.00 -0.11 -0.59 0.00 -0.41 -0.57 5 1 0.00 0.26 -0.65 0.00 0.11 -0.59 0.00 0.41 -0.57 7 8 9 A1 A1 B2 Frequencies -- 2063.9042 3175.8382 3263.4389 Red. masses -- 10.7451 1.0578 1.1176 Frc consts -- 26.9673 6.2861 7.0131 IR Inten -- 298.7401 6.0933 1.4674 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 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.77 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.31 0.00 0.00 0.07 0.00 0.10 0.00 4 1 0.00 0.22 -0.08 0.00 0.61 -0.36 0.00 -0.60 0.37 5 1 0.00 -0.22 -0.08 0.00 -0.61 -0.36 0.00 -0.60 -0.37 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 38.01565 amu. Principle axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 6.16214 172.57217 178.73432 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) 14.05573 0.50190 0.48459 ROTATIONAL CONSTANTS (GHZ) 292.87556 10.45789 10.09734 Zero-point vibrational energy 82760.0 (Joules/Mol) 19.78012 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 2 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 341.10 394.02 1521.94 1556.94 1651.00 (KELVIN) 2208.26 2969.48 4569.30 4695.33 Zero-point correction= 0.031522 (Hartree/Particle) Thermal correction to Energy= 0.035395 Thermal correction to Enthalpy= 0.036339 Thermal correction to Gibbs Free Energy= 0.008335 Sum of electronic and zero-point Energies= -114.907264 Sum of electronic and thermal Energies= -114.903391 Sum of electronic and thermal Enthalpies= -114.902447 Sum of electronic and thermal Free Energies= -114.930450 E CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 22.210 10.398 58.938 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 36.835 ROTATIONAL 0.889 2.981 18.503 VIBRATIONAL 20.433 4.437 3.600 VIBRATION 1 0.656 1.784 1.825 VIBRATION 2 0.676 1.722 1.572 Q LOG10(Q) LN(Q) TOTAL BOT 0.146590D-03 -3.833896 -9.537694 TOTAL V=0 0.462328D+11 10.664951 23.847134 VIB (BOT) 0.644800D-14 -14.190575 -32.675006 VIB (BOT) 1 0.828167D+00 -0.081882 -0.188541 VIB (BOT) 2 0.704310D+00 -0.152236 -0.350537 VIB (V=0) 0.203363D+01 0.308272 0.709822 VIB (V=0) 1 0.146740D+01 0.166548 0.383491 VIB (V=0) 2 0.136374D+01 0.134733 0.310233 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.921306D+07 6.964404 16.036133 ROTATIONAL 0.246760D+04 3.392275 7.811001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000003235 2 6 0.000000000 0.000000000 -0.000080589 3 6 0.000000000 0.000000000 0.000248995 4 1 0.000042356 0.000000000 -0.000085820 5 1 -0.000042356 0.000000000 -0.000085820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248995 RMS 0.000076080 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000003( 1) X 2 0.000000( 2) 1 0.000000( 6) 3 C 2 0.000077( 3) 3 0.000000( 7) 1 0.000000( 10) 0 4 H 4 -0.000009( 4) 2 -0.000196( 8) 3 0.000000( 11) 0 5 H 4 -0.000009( 5) 2 -0.000196( 9) 3 0.000000( 12) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000196109 RMS 0.000083210 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (A1) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.32292 -11.27698 -11.24306 -1.08292 -0.94272 Alpha occ. eigenvalues -- -0.71189 -0.65265 -0.44482 -0.42991 -0.38005 Alpha virt. eigenvalues -- 0.01917 0.18408 0.23857 0.29189 0.33893 Alpha virt. eigenvalues -- 0.44007 0.52417 0.61272 0.72830 0.75161 Alpha virt. eigenvalues -- 0.82140 0.83031 0.86579 0.89640 0.95372 Alpha virt. eigenvalues -- 1.05114 1.08888 1.13928 1.30506 1.37430 Alpha virt. eigenvalues -- 1.38995 1.62203 1.74553 1.81538 1.89472 Alpha virt. eigenvalues -- 1.94609 2.13671 2.23533 2.23618 2.38175 Alpha virt. eigenvalues -- 2.42264 2.44745 2.79852 3.04600 3.15528 Alpha virt. eigenvalues -- 3.56621 4.38490 4.51317 4.98304 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.342952 0.750600 -0.070354 0.000347 0.000347 2 C 0.750600 4.889667 0.540303 -0.029233 -0.029233 3 C -0.070354 0.540303 5.101265 0.375241 0.375241 4 H 0.000347 -0.029233 0.375241 0.447036 -0.027237 5 H 0.000347 -0.029233 0.375241 -0.027237 0.447036 Total atomic charges: 1 1 C -0.023893 2 C -0.122103 3 C -0.321696 4 H 0.233846 5 H 0.233846 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023893 2 C -0.122103 3 C 0.145996 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 144.1986 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -4.0606 Tot= 4.0606 Quadrupole moment (Debye-Ang): XX= -17.7674 YY= -17.7215 ZZ= -19.5702 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -24.6065 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3347 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.2619 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -18.1578 YYYY= -25.0262 ZZZZ= -189.2697 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5815 XXZZ= -29.3567 YYZZ= -29.2617 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.725463101081D+01 E-N=-3.610851153628D+02 KE= 1.143713345261D+02 Symmetry A1 KE= 1.082849252111D+02 Symmetry A2 KE= 2.747405312470D-30 Symmetry B1 KE= 1.961386080326D+00 Symmetry B2 KE= 4.125023234732D+00 Exact polarizability: 13.885 0.000 18.239 0.000 0.000 50.821 Approx polarizability: 12.607 0.000 15.551 0.000 0.000 49.573 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 R4 R5 A5 R2 0.71285 R4 0.01017 0.60760 R5 -0.00049 0.01687 0.73557 A5 0.00490 0.07574 -0.04751 0.68508 Eigenvalues --- 0.55240 0.70077 0.71796 0.76997 Angle between quadratic step and forces= 8.38 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 2.44363 0.00000 0.00000 0.00000 0.00000 2.44363 R4 2.52355 0.00008 0.00000 0.00020 0.00020 2.52376 R5 2.05899 -0.00002 0.00000 -0.00007 -0.00007 2.05892 A5 2.12715 -0.00039 0.00000 -0.00060 -0.00060 2.12655 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000200 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-1.261733D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.2931 -DE/DX = 0. ! ! R4 1.3354 -DE/DX = 0.0001 ! ! R5 1.0896 -DE/DX = 0. ! ! A5 121.8766 -DE/DX = -0.0004 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|GINC-UNK|Freq|RMP2-FC|6-31G(d)|C3H2|PCUSER|26-Jan-1996|1||#RHF/6-3 1G* FREQ MP2||H2CCC:||0,1|C|C,1,R2|X,2,1.,1,90.|C,2,R4,3,90.,1,180.,0| H,4,R5,2,A5,3,0.,0|H,4,R5,2,A5,3,180.,0||R2=1.293116|R4=1.335406|R5=1. 089572|A5=121.8766||Version=486-Windows-G94RevB.2|State=1-A1|HF=-114.5 901746|MP2=-114.9387853|RMSD=9.113e-009|RMSF=7.608e-005|Dipole=0.,0.,1 .6456987|DipoleDeriv=-0.213172,0.,0.,0.,-0.3827799,0.,0.,0.,0.9753484, -0.2009392,0.,0.,0.,0.19256,0.,0.,0.,-1.584626,0.3953942,0.,0.,0.,-0.0 215768,0.,0.,0.,0.5652063,0.0093585,0.,-0.0371216,0.,0.1058984,0.,-0.0 169867,0.,0.0220356,0.0093585,0.,0.0371216,0.,0.1058984,0.,0.0169867,0 .,0.0220356|Polar=18.2394868,0.,13.8846121,0.,0.,50.8209752|PG=C02V [C 2(C1C1C1),SGV(H2)]|NImag=0||0.00766635,0.,0.00491300,0.,0.,0.71285148, -0.01761825,0.,0.,0.08046906,0.,-0.00935256,0.,0.,0.02925994,0.,0.,-0. 70268544,0.,0.,1.30012073,0.01112850,0.,0.,-0.08246338,0.,0.,0.6195279 9,0.,0.00370484,0.,0.,-0.04516506,0.,0.,0.12958632,0.,0.,-0.00840082,0 .,0.,-0.55905036,0.,0.,0.82819486,-0.00058830,0.,0.00083537,0.00980628 ,0.,0.00171336,-0.27409656,0.,-0.12612264,0.28150995,0.,0.00036736,0., 0.,0.01262884,0.,0.,-0.04406305,0.,0.,0.01552131,0.00145964,0.,-0.0008 8261,-0.02696923,0.,-0.01919247,-0.12668162,0.,-0.13037184,0.13788256, 0.,0.13992247,-0.00058830,0.,-0.00083537,0.00980628,0.,-0.00171336,-0. 27409656,0.,0.12612264,-0.01663138,0.,0.01430865,0.28150995,0.,0.00036 736,0.,0.,0.01262884,0.,0.,-0.04406305,0.,0.,0.01554554,0.,0.,0.015521 31,-0.00145964,0.,-0.00088261,0.02696923,0.,-0.01919247,0.12668162,0., -0.13037184,-0.01430865,0.,0.01052444,-0.13788256,0.,0.13992247||0.,0. ,-0.00000323,0.,0.,0.00008059,0.,0.,-0.00024899,-0.00004236,0.,0.00008 582,0.00004236,0.,0.00008582|||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 2 hours 57 minutes 45.0 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94