1Entering Gaussian System, Link 0=g92 Initial command: /cray/uss/usr/mbin/g92/l1.exe /tmp/c2h6.f/g92-43911.int-inp -scrdir /tmp/c2h6.f 1Entering Link 1 = /cray/uss/usr/mbin/g92/l1.exe PID= 43921. Copyright (c) 1992, Gaussian, Inc. All Rights Reserved. This work is based on 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., 4415 Fifth Avenue, Pittsburgh, PA 15213 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., 4415 Fifth Avenue, Pittsburgh, PA 15213 Cite this work as: Gaussian 92, Revision C, M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1992. ************************************************ Gaussian 92: CrayYMP-Unicos-G92RevC 18-Jul-1992 18-Nov-1993 ************************************************ ---------------------------------------------------------------------- #P RHF/3-21G FCHK=ALL FREQ POLAR CUBE=POTENTIAL NOSYMM OPTCYC=20 SCF=( DIRECT,TIGHT) SCFCYC=64 ---------------------------------------------------------------------- 1/6=20,10=4,29=10000,30=1/1,3; 2/12=2,15=1/2; 3/5=5,11=1,25=1,30=1,31=1/1,2,3; 4/7=1/1; 5/5=2,7=64,32=2,38=4/2; 8/6=4,11=10/1; 10/13=10,31=1/2; 11/6=2,8=1,9=11,15=111,16=11,31=1/1,2,10; 10/6=1,9=1,31=1/2; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 6/7=2,8=2,9=2,10=2,15=4,18=1,22=-1,28=1/1,2; 99//99; Leave Link 1 at 14:29:15 on 11/18/93 , MaxMem= 0 cpu: 5.0 (Enter /cray/uss/usr/mbin/g92/l101.exe) --------------------- c2h6.f.10.18.14.28.38 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.73206 0. 0.26021 C 0.73526 0. -0.25901 H -0.76431 0. 1.34281 H -1.26962 0.87453 -0.08516 H -1.26962 -0.87453 -0.08516 H 1.44123 0. 0.56236 H 0.93594 0.87453 -0.86562 H 0.93594 -0.87453 -0.86562 Leave Link 101 at 14:29:17 on 11/18/93 , MaxMem= 15244288 cpu: 0.2 (Enter /cray/uss/usr/mbin/g92/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 0Berny optimization. 0Initialization pass. 0No z-matrix variables hence no action by Optmz. Leave Link 103 at 14:29:18 on 11/18/93 , MaxMem= 15350784 cpu: 0.0 (Enter /cray/uss/usr/mbin/g92/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 0 -0.732063 0.000000 0.260213 2 2 C 0 0.735259 0.000000 -0.259012 3 3 H 0 -0.764307 0.000000 1.342807 4 4 H 0 -1.269619 0.874535 -0.085156 5 5 H 0 -1.269619 -0.874535 -0.085156 6 6 H 0 1.441235 0.000000 0.562358 7 7 H 0 0.935945 0.874534 -0.865617 8 8 H 0 0.935945 -0.874534 -0.865617 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -0.732063 0.000000 0.260213 2 6 0.735259 0.000000 -0.259012 3 1 -0.764307 0.000000 1.342807 4 1 -1.269619 0.874535 -0.085156 5 1 -1.269619 -0.874535 -0.085156 6 1 1.441235 0.000000 0.562358 7 1 0.935945 0.874534 -0.865617 8 1 0.935945 -0.874534 -0.865617 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556480 0.000000 3 H 1.083074 2.194202 0.000000 4 H 1.083078 2.194214 1.749065 0.000000 5 H 1.083078 2.194214 1.749065 1.749070 0.000000 6 H 2.194200 1.083075 2.339555 2.921098 2.921098 7 H 2.194209 1.083076 2.921096 2.339579 2.921108 8 H 2.194209 1.083076 2.921096 2.921108 2.339579 6 7 8 6 H 0.000000 7 H 1.749068 0.000000 8 H 1.749068 1.749068 0.000000 Interatomic angles: C2-C1-H3=111.1928 C2-C1-H4=111.1935 H3-C1-H4=107.6956 C2-H3-H4= 66.5119 C2-C1-H5=111.1935 H3-C1-H5=107.6956 C2-H3-H5= 66.5119 H4-C1-H5=107.6957 C2-H4-H5= 66.5115 H4-H3-H5= 60.0002 C1-C2-H6=111.1926 H3-C1-H6= 83.7911 H3-C2-H6= 83.791 H4-C1-H6=122.3781 H4-C2-H6=122.3773 H4-H3-H6= 90.0005 H5-C1-H6=122.3781 H5-C2-H6=122.3773 H5-H3-H6= 90.0005 H5-H4-H6= 72.5793 C1-C2-H7=111.1932 H3-C1-H7=122.3775 H3-C2-H7=122.3779 H4-C1-H7= 83.792 H4-C2-H7= 83.7918 H3-H4-H7= 89.9996 H5-C1-H7=122.3783 H5-C2-H7=122.378 H5-H3-H7= 72.5797 H5-H4-H7= 90. C1-H6-H7= 66.5117 H6-C2-H7=107.6959 H3-H6-H7= 90.0003 H4-H7-H6= 89.9996 H5-H6-H7= 72.5797 C1-C2-H8=111.1932 H3-C1-H8=122.3775 H3-C2-H8=122.3779 H4-C1-H8=122.3783 H4-C2-H8=122.378 H4-H3-H8= 72.5797 H5-C1-H8= 83.792 H5-C2-H8= 83.7918 H3-H5-H8= 89.9996 H4-H5-H8= 90. C1-H6-H8= 66.5117 H6-C2-H8=107.6959 H3-H6-H8= 90.0003 H4-H6-H8= 72.5797 H5-H8-H6= 89.9996 C1-H7-H8= 66.5115 H7-C2-H8=107.6958 H3-H7-H8= 72.5793 H4-H7-H8= 90. H5-H8-H7= 90. H6-H7-H8= 60. Symmetry turned off by external request. STOICHIOMETRY C2H6 FRAMEWORK GROUP CS[SG(C2H2),X(H4)] DEG. OF FREEDOM 11 FULL POINT GROUP CS NOP 2 Rotational constants (GHZ): 81.9575396 19.5175444 19.5175371 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at 14:29:21 on 11/18/93 , MaxMem= 15326208 cpu: 0.4 (Enter /cray/uss/usr/mbin/g92/l301.exe) Standard basis: 3-21G (S, S=P, 6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 30 basis functions 48 primitive gaussians 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0914543996 Hartrees. Leave Link 301 at 14:29:27 on 11/18/93 , MaxMem= 15145984 cpu: 0.2 (Enter /cray/uss/usr/mbin/g92/l302.exe) One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.911E-02 Leave Link 302 at 14:29:58 on 11/18/93 , MaxMem= 15268864 cpu: 1.4 (Enter /cray/uss/usr/mbin/g92/l303.exe) DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Leave Link 303 at 14:30:03 on 11/18/93 , MaxMem= 15358976 cpu: 0.1 (Enter /cray/uss/usr/mbin/g92/l401.exe) PROJECTED INDO GUESS. INITIAL GUESS ORBITAL SYMMETRIES. OCCUPIED (?A) (?B) (?C) (?D) (?D) (?E) (?C) (?E) (?C) VIRTUAL (?D) (?E) (?D) (?C) (?E) (?C) (?D) (?C) (?C) (?E) (?B) (?A) (?A) (?E) (?A) (?C) (?C) (?E) (?A) (?A) (?E) Alpha deviation from unit magnitude is 1.07E-13 for orbital 17. Alpha deviation from orthogonality is 4.83E-13 for orbitals 25 11. Leave Link 401 at 14:30:13 on 11/18/93 , MaxMem= 15236096 cpu: 0.2 (Enter /cray/uss/usr/mbin/g92/l502.exe) A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Two-electron integral symmetry not used. Keep R1 integrals in memory in canonical form, NReq= 529946. IEnd= 19644 IEndB= 19644 NGot= 15154176 MDV= 15034688 LenX= 15034688 MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Cycle 1 Pass 1: E=-0.120485863207035E+03 DIIS: error= 3.37E-01 at cycle 1. RMSDP=1.12E-02 MaxDP=6.00E-02 Cycle 2 Pass 1: E=-0.120877267958918E+03 Delta-E= -0.391404751883 DIIS: error= 2.11E-02 at cycle 2. RMSDP=1.83E-03 MaxDP=7.87E-03 Cycle 3 Pass 1: E=-0.120880851681327E+03 Delta-E= -0.003583722409 DIIS: error= 1.16E-03 at cycle 3. Coeff: 0.888E-01-0.109E+01 RMSDP=5.70E-04 MaxDP=2.46E-03 Cycle 4 Pass 1: E=-0.120881011306421E+03 Delta-E= -0.000159625095 DIIS: error= 4.03E-04 at cycle 4. Coeff: 0.310E-02 0.100E+00-0.110E+01 RMSDP=1.39E-04 MaxDP=7.76E-04 Cycle 5 Pass 1: E=-0.120881019415154E+03 Delta-E= -0.000008108732 DIIS: error= 8.35E-05 at cycle 5. Coeff:-0.725E-02 0.977E-01-0.195E+00-0.896E+00 RMSDP=3.41E-05 MaxDP=1.63E-04 Cycle 6 Pass 1: E=-0.120881020029789E+03 Delta-E= -0.000000614636 DIIS: error= 8.51E-06 at cycle 6. Coeff: 0.129E-02-0.191E-01 0.565E-01 0.144E+00-0.118E+01 RMSDP=4.05E-06 MaxDP=4.28E-05 Cycle 7 Pass 1: E=-0.120881020035142E+03 Delta-E= -0.000000005352 DIIS: error= 4.06E-07 at cycle 7. Coeff:-0.253E-03 0.382E-02-0.119E-01-0.281E-01 0.278E+00-0.124E+01 RMSDP=5.15E-07 MaxDP=4.97E-06 Cycle 8 Pass 1: E=-0.120881020035206E+03 Delta-E= -0.000000000064 DIIS: error= 5.36E-08 at cycle 8. Coeff: 0.249E-04-0.378E-03 0.119E-02 0.286E-02-0.303E-01 0.203E+00 Coeff:-0.118E+01 RMSDP=5.17E-08 MaxDP=4.28E-07 Cycle 9 Pass 1: E=-0.120881020035220E+03 Delta-E= -0.000000000014 DIIS: error= 6.55E-09 at cycle 9. Coeff:-0.580E-05 0.880E-04-0.277E-03-0.666E-03 0.735E-02-0.544E-01 Coeff: 0.381E+00-0.133E+01 RMSDP=7.93E-09 MaxDP=3.18E-08 SCF DONE: E(RHF) = -78.7895656356 A.U. AFTER 9 CYCLES CONVG = 0.7928E-08 -V/T = 2.0019 S**2 = 0.0000 KE= 7.863749107195E+01 PE=-2.667342088931E+02 EE= 6.721569778593E+01 Leave Link 502 at 14:30:46 on 11/18/93 , MaxMem= 15154176 cpu: 1.2 (Enter /cray/uss/usr/mbin/g92/l801.exe) Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 9 NVA= 21 NVB= 21 Leave Link 801 at 14:30:47 on 11/18/93 , MaxMem= 15408128 cpu: 0.0 (Enter /cray/uss/usr/mbin/g92/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Requested convergence is 1.0E-08 RMS, and 1.0E-07 maximum. Secondary convergence is 1.0E-12 RMS, and 1.0E-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. MDV= 15129600 Store integrals in memory, NReq= 530454. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.93E-14 Conv= 1.00E-12. Inverted reduced A of dimension 22 with in-core refinement. Leave Link 1002 at 14:30:59 on 11/18/93 , MaxMem= 15129600 cpu: 1.2 (Enter /cray/uss/usr/mbin/g92/l1101.exe) Grad1E: Ngot = 15342592 Grad1E: In-core method used. RysSet: KIntrp= 1526 KCalc= 0 KAssym= 2306 Leave Link 1101 at 14:31:16 on 11/18/93 , MaxMem= 15342592 cpu: 0.5 (Enter /cray/uss/usr/mbin/g92/l1102.exe) Using generalized density number 0. Leave Link 1102 at 14:31:18 on 11/18/93 , MaxMem= 15334400 cpu: 0.1 (Enter /cray/uss/usr/mbin/g92/l1110.exe) Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 15006720. G2DrvN: can do 8 atoms at a time, so will make 1 passes doing MaxLOS=1. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. FoFDir used for L=0 through L=1. Leave Link 1110 at 14:31:35 on 11/18/93 , MaxMem= 15006720 cpu: 3.3 (Enter /cray/uss/usr/mbin/g92/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Requested convergence is 1.0E-08 RMS, and 1.0E-07 maximum. Secondary convergence is 1.0E-12 RMS, and 1.0E-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. MDV= 15129600 Store integrals in memory, NReq= 530502. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 22 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.96E-13 Conv= 1.00E-12. Inverted reduced A of dimension 145 with in-core refinement. Leave Link 1002 at 14:32:00 on 11/18/93 , MaxMem= 15129600 cpu: 4.7 (Enter /cray/uss/usr/mbin/g92/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 1728 KCalc= 0 KAssym= 2104 Leave Link 701 at 14:32:08 on 11/18/93 , MaxMem= 15350784 cpu: 1.1 (Enter /cray/uss/usr/mbin/g92/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at 14:32:10 on 11/18/93 , MaxMem= 15301632 cpu: 0.0 (Enter /cray/uss/usr/mbin/g92/l703.exe) Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPDF). MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Leave Link 703 at 14:33:28 on 11/18/93 , MaxMem= 14785536 cpu: 5.2 (Enter /cray/uss/usr/mbin/g92/l716.exe) Dipole = 8.31382204E-07 8.70414851E-14 3.23671015E-06 Polarizability= 2.18860438E+01-4.51194637E-13 2.04567374E+01 -5.05781179E-01-1.78523862E-10 2.06356612E+01 HyperPolar = 1.42987633E+00 1.05515066E-10-1.28555300E+01 7.59861255E-09 4.04238819E+00 1.63834872E-09 -3.63288389E+01 1.14252343E+01 1.33607673E-09 3.22864096E+01 Full mass-weighted force constant matrix: Low frequencies --- -302.5407 -30.1591 -5.7769 -5.6210 0.0050 0.0073 Low frequencies --- 0.0137 994.6034 995.9106 ****** 1 imaginary frequencies (negative signs) ****** 0Harmonic 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 4 5 ?A ?B ?A ?B ?A Frequencies --- -302.5407 994.6034 995.9106 995.9138 1313.2968 Reduced masses --- 1.0078 4.5912 1.0592 1.0592 1.4438 Force constants --- 0.0544 2.6760 0.6190 0.6190 1.4672 IR Intensities --- 0.0000 0.0001 6.6125 6.6125 0.0000 Raman Activities --- 0.0000 18.2930 0.0019 0.0021 5.2506 Depolarizations --- 0.7500 0.2276 0.7500 0.6890 0.7500 Coord Atom Element: 1 1 6 0.00000 -0.38071 0.00000 -0.01555 0.00000 2 1 6 0.00000 0.00000 -0.04834 0.00000 0.14082 3 1 6 0.00000 0.13438 0.00000 -0.04578 0.00000 1 2 6 0.00000 0.38050 0.00000 -0.01670 0.00000 2 2 6 0.00000 0.00000 -0.04834 0.00000 -0.14082 3 2 6 0.00000 -0.13498 0.00000 -0.04537 0.00000 1 3 1 0.00000 -0.30077 -0.00001 0.52763 0.00001 2 3 1 -0.40825 0.00000 0.23082 0.00000 -0.24351 3 3 1 0.00000 0.14050 0.00000 -0.02456 0.00000 1 4 1 0.11794 -0.32087 0.42362 -0.16709 -0.43994 2 4 1 0.20412 0.02717 0.17239 0.03370 -0.10783 3 4 1 0.33330 0.09850 -0.11412 0.28334 0.07259 1 5 1 -0.11794 -0.32087 -0.42362 -0.16710 0.43993 2 5 1 0.20412 -0.02717 0.17239 -0.03369 -0.10783 3 5 1 -0.33330 0.09850 0.11411 0.28334 -0.07258 1 6 1 0.00000 0.32220 0.00000 -0.42564 0.00001 2 6 1 0.40825 0.00000 0.23082 0.00000 0.24351 3 6 1 0.00000 -0.07995 0.00000 0.31276 0.00000 1 7 1 -0.11794 0.31141 -0.40112 0.30811 -0.38768 2 7 1 -0.20412 0.02717 0.17239 0.03370 0.10783 3 7 1 -0.33330 -0.12524 0.17772 0.11518 0.22027 1 8 1 0.11794 0.31141 0.40111 0.30812 0.38767 2 8 1 -0.20412 -0.02717 0.17239 -0.03369 0.10783 3 8 1 0.33330 -0.12524 -0.17772 0.11518 -0.22027 6 7 8 9 10 ?B ?B ?B ?A ?B Frequencies --- 1313.2971 1577.6221 1595.9526 1675.2277 1675.2290 Reduced masses --- 1.4438 1.2003 1.1315 1.0228 1.0228 Force constants --- 1.4671 1.7601 1.6980 1.6912 1.6912 IR Intensities --- 0.0000 5.6438 0.0000 0.0000 0.0000 Raman Activities --- 5.2507 0.0000 6.9718 29.2100 29.2104 Depolarizations --- 0.7500 0.7490 0.7404 0.7500 0.7500 Coord Atom Element: 1 1 6 0.04698 0.08819 0.07071 0.00000 0.00872 2 1 6 0.00000 0.00000 0.00000 -0.02612 0.00000 3 1 6 0.13275 -0.03121 -0.02502 0.00000 0.02463 1 2 6 -0.04698 0.08820 -0.07070 0.00000 -0.00872 2 2 6 0.00000 0.00000 0.00000 0.02613 0.00000 3 2 6 -0.13275 -0.03121 0.02502 0.00000 -0.02463 1 3 1 -0.49870 -0.40367 -0.40537 0.00000 0.30139 2 3 1 0.00000 0.00000 0.00000 0.49177 0.00000 3 3 1 0.11006 -0.02775 -0.02222 0.00000 0.01224 1 4 1 0.17275 -0.32319 -0.32722 -0.14140 -0.24570 2 4 1 -0.07833 -0.13928 -0.13526 0.03889 -0.26148 3 4 1 -0.27146 0.19967 0.19863 0.32740 -0.27459 1 5 1 0.17277 -0.32319 -0.32722 0.14140 -0.24570 2 5 1 0.07833 0.13928 0.13526 0.03889 0.26149 3 5 1 -0.27146 0.19967 0.19863 -0.32740 -0.27459 1 6 1 -0.45694 -0.29643 0.30112 0.00000 0.22663 2 6 1 0.00000 0.00000 0.00000 -0.49186 0.00000 3 6 1 0.22810 0.27552 -0.27219 0.00000 -0.19909 1 7 1 0.30505 -0.37691 0.37925 -0.31590 -0.01831 2 7 1 0.07833 0.13930 -0.13523 -0.03890 0.26151 3 7 1 0.10239 0.04806 -0.05138 -0.16563 0.36804 1 8 1 0.30506 -0.37691 0.37925 0.31590 -0.01831 2 8 1 -0.07833 -0.13930 0.13523 -0.03890 -0.26151 3 8 1 0.10238 0.04806 -0.05138 0.16563 0.36805 11 12 13 14 15 ?A ?B ?B ?B ?A Frequencies --- 1689.0343 1689.0356 3203.7013 3215.3842 3250.9263 Reduced masses --- 1.0618 1.0618 1.0326 1.0350 1.1017 Force constants --- 1.7847 1.7847 6.2446 6.3044 6.8598 IR Intensities --- 12.3778 12.3787 56.2827 0.0000 0.0000 Raman Activities --- 17.1056 17.1053 0.0000 184.7076 61.1401 Depolarizations --- 0.7500 0.7500 0.1223 0.0190 0.7500 Coord Atom Element: 1 1 6 0.00000 -0.01653 0.03169 0.03312 0.00000 2 1 6 0.04956 0.00000 0.00000 0.00000 0.06535 3 1 6 0.00000 -0.04672 -0.01119 -0.01170 0.00000 1 2 6 0.00000 -0.01653 0.03166 -0.03313 0.00000 2 2 6 0.04955 0.00000 0.00000 0.00000 -0.06531 3 2 6 0.00000 -0.04672 -0.01121 0.01173 0.00000 1 3 1 0.00000 -0.26177 0.00287 0.00345 0.00000 2 3 1 -0.51198 0.00000 0.00000 0.00000 0.01948 3 3 1 0.00000 -0.03315 0.40772 0.40742 0.00000 1 4 1 0.10136 0.22931 -0.19007 -0.18945 0.24490 2 4 1 -0.03906 0.27303 0.33391 0.33386 -0.39889 3 4 1 -0.32550 0.29471 -0.13723 -0.13742 0.16956 1 5 1 -0.10137 0.22931 -0.19007 -0.18945 -0.24490 2 5 1 -0.03906 -0.27303 -0.33391 -0.33386 -0.39889 3 5 1 0.32550 0.29471 -0.13723 -0.13742 -0.16956 1 6 1 0.00000 0.18264 -0.25412 0.25382 0.00000 2 6 1 -0.51190 0.00000 0.00000 0.00000 -0.01946 3 6 1 0.00000 -0.19040 -0.31866 0.31922 0.00000 1 7 1 -0.28348 0.00709 -0.06141 0.06088 0.08368 2 7 1 -0.03905 0.27301 -0.33369 0.33398 0.39863 3 7 1 -0.18927 0.37331 0.22609 -0.22608 -0.28567 1 8 1 0.28348 0.00709 -0.06141 0.06088 -0.08368 2 8 1 -0.03905 -0.27301 0.33369 -0.33398 0.39863 3 8 1 0.18927 0.37331 0.22609 -0.22608 0.28567 16 17 18 ?B ?A ?B Frequencies --- 3250.9436 3274.9970 3275.0147 Reduced masses --- 1.1017 1.1014 1.1014 Force constants --- 6.8599 6.9604 6.9605 IR Intensities --- 0.0000 60.9843 60.9838 Raman Activities --- 61.1379 60.0413 60.0423 Depolarizations --- 0.7500 0.7500 0.7500 Coord Atom Element: 1 1 6 0.02178 0.00000 0.02176 2 1 6 0.00000 -0.06524 0.00000 3 1 6 0.06160 0.00000 0.06152 1 2 6 -0.02180 0.00000 0.02177 2 2 6 0.00000 -0.06528 0.00000 3 2 6 -0.06159 0.00000 0.06152 1 3 1 0.01014 0.00000 0.01251 2 3 1 0.00000 -0.01934 0.00000 3 3 1 -0.57466 0.00000 -0.57451 1 4 1 -0.13478 -0.24641 -0.13580 2 4 1 0.24134 0.39804 0.24095 3 4 1 -0.07946 -0.16842 -0.07899 1 5 1 -0.13478 0.24641 -0.13580 2 5 1 -0.24134 0.39804 -0.24095 3 5 1 -0.07946 0.16842 -0.07899 1 6 1 0.36921 0.00000 -0.37107 2 6 1 0.00000 -0.01935 0.00000 3 6 1 0.44024 0.00000 -0.43878 1 7 1 -0.05482 0.08569 0.05590 2 7 1 -0.24142 0.39831 0.24102 3 7 1 0.14660 -0.28611 -0.14687 1 8 1 -0.05482 -0.08569 0.05590 2 8 1 0.24142 0.39831 -0.24102 3 8 1 0.14660 0.28611 -0.14687 0Harmonic 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 ?B ?A Frequencies -- -302.5407 994.6034 995.9106 Red. masses -- 1.0078 4.5912 1.0592 Frc consts -- 0.0544 2.6760 0.6190 IR Inten -- 0.0000 0.0001 6.6125 Raman Activ -- 0.0000 18.2930 0.0019 Depolar -- 0.7500 0.2276 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.38 0.00 0.13 0.00 -0.05 0.00 2 6 0.00 0.00 0.00 0.38 0.00 -0.13 0.00 -0.05 0.00 3 1 0.00 -0.41 0.00 -0.30 0.00 0.14 0.00 0.23 0.00 4 1 0.12 0.20 0.33 -0.32 0.03 0.10 0.42 0.17 -0.11 5 1 -0.12 0.20 -0.33 -0.32 -0.03 0.10 -0.42 0.17 0.11 6 1 0.00 0.41 0.00 0.32 0.00 -0.08 0.00 0.23 0.00 7 1 -0.12 -0.20 -0.33 0.31 0.03 -0.13 -0.40 0.17 0.18 8 1 0.12 -0.20 0.33 0.31 -0.03 -0.13 0.40 0.17 -0.18 4 5 6 ?B ?A ?B Frequencies -- 995.9138 1313.2968 1313.2971 Red. masses -- 1.0592 1.4438 1.4438 Frc consts -- 0.6190 1.4672 1.4671 IR Inten -- 6.6125 0.0000 0.0000 Raman Activ -- 0.0021 5.2506 5.2507 Depolar -- 0.6890 0.7500 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.00 0.14 0.00 0.05 0.00 0.13 2 6 -0.02 0.00 -0.05 0.00 -0.14 0.00 -0.05 0.00 -0.13 3 1 0.53 0.00 -0.02 0.00 -0.24 0.00 -0.50 0.00 0.11 4 1 -0.17 0.03 0.28 -0.44 -0.11 0.07 0.17 -0.08 -0.27 5 1 -0.17 -0.03 0.28 0.44 -0.11 -0.07 0.17 0.08 -0.27 6 1 -0.43 0.00 0.31 0.00 0.24 0.00 -0.46 0.00 0.23 7 1 0.31 0.03 0.12 -0.39 0.11 0.22 0.31 0.08 0.10 8 1 0.31 -0.03 0.12 0.39 0.11 -0.22 0.31 -0.08 0.10 7 8 9 ?B ?B ?A Frequencies -- 1577.6221 1595.9526 1675.2277 Red. masses -- 1.2003 1.1315 1.0228 Frc consts -- 1.7601 1.6980 1.6912 IR Inten -- 5.6438 0.0000 0.0000 Raman Activ -- 0.0000 6.9718 29.2100 Depolar -- 0.7490 0.7404 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.03 0.07 0.00 -0.03 0.00 -0.03 0.00 2 6 0.09 0.00 -0.03 -0.07 0.00 0.03 0.00 0.03 0.00 3 1 -0.40 0.00 -0.03 -0.41 0.00 -0.02 0.00 0.49 0.00 4 1 -0.32 -0.14 0.20 -0.33 -0.14 0.20 -0.14 0.04 0.33 5 1 -0.32 0.14 0.20 -0.33 0.14 0.20 0.14 0.04 -0.33 6 1 -0.30 0.00 0.28 0.30 0.00 -0.27 0.00 -0.49 0.00 7 1 -0.38 0.14 0.05 0.38 -0.14 -0.05 -0.32 -0.04 -0.17 8 1 -0.38 -0.14 0.05 0.38 0.14 -0.05 0.32 -0.04 0.17 10 11 12 ?B ?A ?B Frequencies -- 1675.2290 1689.0343 1689.0356 Red. masses -- 1.0228 1.0618 1.0618 Frc consts -- 1.6912 1.7847 1.7847 IR Inten -- 0.0000 12.3778 12.3787 Raman Activ -- 29.2104 17.1056 17.1053 Depolar -- 0.7500 0.7500 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.05 0.00 -0.02 0.00 -0.05 2 6 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 -0.05 3 1 0.30 0.00 0.01 0.00 -0.51 0.00 -0.26 0.00 -0.03 4 1 -0.25 -0.26 -0.27 0.10 -0.04 -0.33 0.23 0.27 0.29 5 1 -0.25 0.26 -0.27 -0.10 -0.04 0.33 0.23 -0.27 0.29 6 1 0.23 0.00 -0.20 0.00 -0.51 0.00 0.18 0.00 -0.19 7 1 -0.02 0.26 0.37 -0.28 -0.04 -0.19 0.01 0.27 0.37 8 1 -0.02 -0.26 0.37 0.28 -0.04 0.19 0.01 -0.27 0.37 13 14 15 ?B ?B ?A Frequencies -- 3203.7013 3215.3842 3250.9263 Red. masses -- 1.0326 1.0350 1.1017 Frc consts -- 6.2446 6.3044 6.8598 IR Inten -- 56.2827 0.0000 0.0000 Raman Activ -- 0.0000 184.7076 61.1401 Depolar -- 0.1223 0.0190 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.03 0.00 -0.01 0.00 0.07 0.00 2 6 0.03 0.00 -0.01 -0.03 0.00 0.01 0.00 -0.07 0.00 3 1 0.00 0.00 0.41 0.00 0.00 0.41 0.00 0.02 0.00 4 1 -0.19 0.33 -0.14 -0.19 0.33 -0.14 0.24 -0.40 0.17 5 1 -0.19 -0.33 -0.14 -0.19 -0.33 -0.14 -0.24 -0.40 -0.17 6 1 -0.25 0.00 -0.32 0.25 0.00 0.32 0.00 -0.02 0.00 7 1 -0.06 -0.33 0.23 0.06 0.33 -0.23 0.08 0.40 -0.29 8 1 -0.06 0.33 0.23 0.06 -0.33 -0.23 -0.08 0.40 0.29 16 17 18 ?B ?A ?B Frequencies -- 3250.9436 3274.9970 3275.0147 Red. masses -- 1.1017 1.1014 1.1014 Frc consts -- 6.8599 6.9604 6.9605 IR Inten -- 0.0000 60.9843 60.9838 Raman Activ -- 61.1379 60.0413 60.0423 Depolar -- 0.7500 0.7500 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.06 2 6 -0.02 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.06 3 1 0.01 0.00 -0.57 0.00 -0.02 0.00 0.01 0.00 -0.57 4 1 -0.13 0.24 -0.08 -0.25 0.40 -0.17 -0.14 0.24 -0.08 5 1 -0.13 -0.24 -0.08 0.25 0.40 0.17 -0.14 -0.24 -0.08 6 1 0.37 0.00 0.44 0.00 -0.02 0.00 -0.37 0.00 -0.44 7 1 -0.05 -0.24 0.15 0.09 0.40 -0.29 0.06 0.24 -0.15 8 1 -0.05 0.24 0.15 -0.09 0.40 0.29 0.06 -0.24 -0.15 ------------------- - 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 1 AND MASS 1.00783 ATOM 4 HAS ATOMIC NUMBER 1 AND MASS 1.00783 ATOM 5 HAS ATOMIC NUMBER 1 AND MASS 1.00783 ATOM 6 HAS ATOMIC NUMBER 1 AND MASS 1.00783 ATOM 7 HAS ATOMIC NUMBER 1 AND MASS 1.00783 ATOM 8 HAS ATOMIC NUMBER 1 AND MASS 1.00783 Molecular mass: 30.04695 amu. Principle axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 22.02044 92.46763 92.46767 X -0.94272 0.00000 -0.33359 Y 0.00000 1.00000 0.00000 Z 0.33359 0.00000 -0.94272 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 3.93332 0.93669 0.93669 ROTATIONAL CONSTANTS (GHZ) 81.95754 19.51754 19.51754 1 IMAGINARY FREQUENCIES IGNORED. ZERO-POINT VIBRATIONAL ENERGY 209263.3 (JOULES/MOL) 50.01513 (KCAL/MOL) 0.0797042 (HARTREE/PARTICLE) VIBRATIONAL TEMPERATURES: 1431.00 1432.88 1432.89 1889.53 1889.53 (KELVIN) 2269.83 2296.21 2410.27 2410.27 2430.13 2430.13 4609.39 4626.19 4677.33 4677.36 4711.96 4711.99 SUM OF THERMAL ENERGIES: 0.0826864 (HARTREE/PARTICLE) SUM OF HARTREE-FOCK AND THERMAL ENERGIES: -78.7068792 (HARTREE/PARTICLE) E CV S JOULES/MOL JOULES/MOL-KELVIN JOULES/MOL-KELVIN TOTAL 217093.247 32.044 235.896 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 3718.457 12.472 151.185 ROTATIONAL 3718.457 12.472 83.140 VIBRATIONAL 209656.332 7.101 1.571 E CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 51.887 7.659 56.381 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 36.134 ROTATIONAL 0.889 2.981 19.871 VIBRATIONAL 50.109 1.697 0.375 Q LOG10(Q) LN(Q) TOTAL BOT 0.715276E-26 -26.145527 -60.232678 TOTAL V=0 0.327798E+11 10.515606 24.182700 VIB (BOT) 0.224937E-36 -36.647940 -84.385000 VIB (V=0) 0.103084E+01 0.013193 0.030378 ELECTRONIC 0.100000E+01 0.000000 0.000000 TRANSLATIONAL 0.647383E+07 6.811161 15.683278 ROTATIONAL 0.491193E+04 3.691252 8.499422 c2h6.f.10.18.14.28.38 IR Spectrum 3333 11 11 1 2222 66 55 3 99 7510 87 97 1 99 5154 95 68 3 65 X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X c2h6.f.10.18.14.28.38 Raman Spectrum 3333 11 11 1 2222 66 55 3 99 7510 87 97 1 99 5154 95 68 3 65 XXX XX X X X XXX XX X XXX XX XXX XX XXX X XXX X XXX XXX XXX XXX XXX XXX XXX X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151921 0.000000000 -0.000055507 2 6 -0.000154917 0.000000000 0.000053693 3 1 0.000006547 0.000000000 0.000069398 4 1 -0.000025197 0.000056441 -0.000025979 5 1 -0.000025197 -0.000056441 -0.000025979 6 1 0.000038596 0.000000000 0.000057181 7 1 0.000004123 0.000057282 -0.000036404 8 1 0.000004123 -0.000057282 -0.000036404 ------------------------------------------------------------------- MAX 0.000154917 RMS 0.000058058 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000152( 1) 0.000000( 9) -0.000056( 17) 2 C -0.000155( 2) 0.000000( 10) 0.000054( 18) 3 H 0.000007( 3) 0.000000( 11) 0.000069( 19) 4 H -0.000025( 4) 0.000056( 12) -0.000026( 20) 5 H -0.000025( 5) -0.000056( 13) -0.000026( 21) 6 H 0.000039( 6) 0.000000( 14) 0.000057( 22) 7 H 0.000004( 7) 0.000057( 15) -0.000036( 23) 8 H 0.000004( 8) -0.000057( 16) -0.000036( 24) ------------------------------------------------------------------------ MAX 0.000154917 RMS 0.000058058 FORCE CONSTANTS IN CARTESIAN COORDINATES (HARTREES/BOHR). 1 2 3 4 5 1 0.504182E+00 2 0.000000E+00 0.636358E+00 3 0.467734E-01 0.000000E+00 0.619815E+00 4 -0.158774E+00 0.000000E+00 0.248193E-01 0.504180E+00 5 0.000000E+00 -0.886371E-01 0.000000E+00 0.000000E+00 0.636363E+00 6 0.248182E-01 0.000000E+00 -0.974190E-01 0.467750E-01 0.000000E+00 7 -0.566160E-01 0.000000E+00 0.206587E-02 -0.436050E-02 0.000000E+00 8 0.000000E+00 -0.596492E-01 0.000000E+00 0.000000E+00 -0.105596E-02 9 0.437140E-02 0.000000E+00 -0.341465E+00 -0.130388E-02 0.000000E+00 10 -0.122785E+00 0.110071E+00 -0.450695E-01 -0.194302E-01 0.281016E-01 11 0.111953E+00 -0.245713E+00 0.743343E-01 -0.390300E-02 0.220457E-02 12 -0.462219E-01 0.750000E-01 -0.892260E-01 0.889221E-02 -0.119412E-01 13 -0.122785E+00 -0.110071E+00 -0.450695E-01 -0.194302E-01 -0.281016E-01 14 -0.111953E+00 -0.245713E+00 -0.743343E-01 0.390300E-02 0.220457E-02 15 -0.462219E-01 -0.750000E-01 -0.892260E-01 0.889221E-02 0.119412E-01 16 -0.239710E-01 0.000000E+00 -0.255435E-01 -0.172447E+00 0.000000E+00 17 0.000000E+00 -0.105592E-02 0.000000E+00 0.000000E+00 -0.596496E-01 18 0.136583E-01 0.000000E+00 0.109103E-01 -0.141109E+00 0.000000E+00 19 -0.962542E-02 -0.293580E-01 0.210120E-01 -0.648691E-01 -0.384005E-01 20 0.264699E-02 0.220450E-02 -0.293356E-02 -0.402825E-01 -0.245715E+00 21 0.141126E-02 0.839148E-02 -0.669469E-02 0.265170E-01 0.127540E+00 22 -0.962542E-02 0.293580E-01 0.210120E-01 -0.648691E-01 0.384005E-01 23 -0.264699E-02 0.220450E-02 0.293356E-02 0.402825E-01 -0.245715E+00 24 0.141126E-02 -0.839148E-02 -0.669469E-02 0.265170E-01 -0.127540E+00 6 7 8 9 10 6 0.619816E+00 7 0.378979E-01 0.661534E-01 8 0.000000E+00 0.000000E+00 0.569078E-01 9 -0.869994E-02 -0.423154E-02 0.000000E+00 0.373536E+00 10 -0.107084E-01 -0.615241E-04 -0.544243E-03 -0.592680E-03 0.137107E+00 11 -0.615830E-03 -0.126193E-02 0.126733E-02 0.187846E-03 -0.122015E+00 12 0.311034E-02 -0.197368E-01 0.353486E-01 -0.127444E-01 0.463463E-01 13 -0.107084E-01 -0.615241E-04 0.544243E-03 -0.592680E-03 0.104939E-01 14 0.615830E-03 0.126193E-02 0.126733E-02 -0.187846E-03 -0.159883E-01 15 0.311034E-02 -0.197368E-01 -0.353486E-01 -0.127444E-01 0.792308E-02 16 -0.138803E+00 0.251960E-02 0.000000E+00 -0.133356E-03 -0.385747E-02 17 0.000000E+00 0.000000E+00 0.132802E-02 0.000000E+00 0.438333E-03 18 -0.225633E+00 0.863973E-04 0.000000E+00 0.246153E-02 0.173999E-02 19 0.253644E-01 -0.378673E-02 -0.579894E-03 0.124137E-02 0.242577E-02 20 0.128206E+00 0.274187E-03 -0.326576E-04 -0.649466E-03 -0.729127E-04 21 -0.147142E+00 0.182746E-02 -0.198572E-04 -0.172323E-03 -0.343770E-03 22 0.253644E-01 -0.378673E-02 0.579894E-03 0.124137E-02 -0.389275E-02 23 -0.128206E+00 -0.274187E-03 -0.326576E-04 0.649466E-03 0.973241E-05 24 -0.147142E+00 0.182746E-02 0.198572E-04 -0.172323E-03 0.704898E-03 11 12 13 14 15 11 0.266722E+00 12 -0.853196E-01 0.927606E-01 13 0.159883E-01 0.792308E-02 0.137107E+00 14 -0.272230E-01 -0.120495E-01 0.122015E+00 0.266722E+00 15 0.120495E-01 0.519066E-02 0.463463E-01 0.853196E-01 0.927606E-01 16 -0.621662E-03 0.115390E-02 -0.385747E-02 0.621662E-03 0.115390E-02 17 -0.326588E-04 -0.380164E-03 -0.438333E-03 -0.326587E-04 0.380164E-03 18 -0.332464E-03 -0.101565E-03 0.173999E-02 0.332464E-03 -0.101565E-03 19 -0.252096E-03 -0.234115E-03 -0.389275E-02 -0.112677E-03 0.187724E-02 20 0.217181E-02 -0.490972E-03 -0.973240E-05 0.602124E-03 0.167129E-03 21 -0.427574E-03 0.171149E-02 0.704898E-03 -0.123818E-03 -0.701097E-03 22 0.112677E-03 0.187724E-02 0.242577E-02 0.252096E-03 -0.234115E-03 23 0.602124E-03 -0.167129E-03 0.729127E-04 0.217181E-02 0.490972E-03 24 0.123818E-03 -0.701097E-03 -0.343770E-03 0.427574E-03 0.171149E-02 16 17 18 19 20 16 0.191889E+00 17 0.000000E+00 0.569079E-01 18 0.151186E+00 0.000000E+00 0.247799E+00 19 0.486186E-02 0.226560E-01 -0.136511E-01 0.742388E-01 20 0.109923E-02 0.126748E-02 -0.647808E-03 0.411959E-01 0.266725E+00 21 0.549299E-02 0.271388E-01 -0.176676E-01 -0.313622E-01 -0.143075E+00 22 0.486186E-02 -0.226560E-01 -0.136511E-01 0.647569E-03 -0.485119E-02 23 -0.109923E-02 0.126748E-02 0.647808E-03 0.485119E-02 -0.272230E-01 24 0.549299E-02 -0.271388E-01 -0.176676E-01 -0.424760E-02 0.194238E-01 21 22 23 24 21 0.155630E+00 22 -0.424760E-02 0.742388E-01 23 -0.194238E-01 -0.411959E-01 0.266725E+00 24 0.150371E-01 -0.313622E-01 0.143075E+00 0.155630E+00 FORCE CONSTANTS IN INTERNAL COORDINATES (ATOMIC UNITS). 1 2 3 4 5 1 0.504182E+00 2 -0.158774E+00 0.504180E+00 3 -0.566160E-01 -0.436050E-02 0.661534E-01 4 -0.122785E+00 -0.194302E-01 -0.615241E-04 0.137107E+00 5 -0.122785E+00 -0.194302E-01 -0.615241E-04 0.104939E-01 0.137107E+00 6 -0.239710E-01 -0.172447E+00 0.251960E-02 -0.385747E-02 -0.385747E-02 7 -0.962542E-02 -0.648691E-01 -0.378673E-02 0.242577E-02 -0.389275E-02 8 -0.962542E-02 -0.648691E-01 -0.378673E-02 -0.389275E-02 0.242577E-02 9 0.000000E+00 0.000000E+00 0.000000E+00 0.110071E+00 -0.110071E+00 10 0.000000E+00 0.000000E+00 0.000000E+00 0.281016E-01 -0.281016E-01 11 0.000000E+00 0.000000E+00 0.000000E+00 -0.544243E-03 0.544243E-03 12 0.111953E+00 -0.390300E-02 -0.126193E-02 -0.122015E+00 0.159883E-01 13 -0.111953E+00 0.390300E-02 0.126193E-02 -0.159883E-01 0.122015E+00 14 0.000000E+00 0.000000E+00 0.000000E+00 0.438333E-03 -0.438333E-03 15 0.264699E-02 -0.402825E-01 0.274187E-03 -0.729127E-04 -0.973240E-05 16 -0.264699E-02 0.402825E-01 -0.274187E-03 0.973241E-05 0.729127E-04 17 0.467734E-01 0.248193E-01 0.206587E-02 -0.450695E-01 -0.450695E-01 18 0.248182E-01 0.467750E-01 0.378979E-01 -0.107084E-01 -0.107084E-01 19 0.437140E-02 -0.130388E-02 -0.423154E-02 -0.592680E-03 -0.592680E-03 20 -0.462219E-01 0.889221E-02 -0.197368E-01 0.463463E-01 0.792308E-02 21 -0.462219E-01 0.889221E-02 -0.197368E-01 0.792308E-02 0.463463E-01 22 0.136583E-01 -0.141109E+00 0.863973E-04 0.173999E-02 0.173999E-02 23 0.141126E-02 0.265170E-01 0.182746E-02 -0.343770E-03 0.704898E-03 24 0.141126E-02 0.265170E-01 0.182746E-02 0.704898E-03 -0.343770E-03 6 7 8 9 10 6 0.191889E+00 7 0.486186E-02 0.742388E-01 8 0.486186E-02 0.647569E-03 0.742388E-01 9 0.000000E+00 -0.293580E-01 0.293580E-01 0.636358E+00 10 0.000000E+00 -0.384005E-01 0.384005E-01 -0.886371E-01 0.636363E+00 11 0.000000E+00 -0.579894E-03 0.579894E-03 -0.596492E-01 -0.105596E-02 12 -0.621662E-03 -0.252096E-03 0.112677E-03 -0.245713E+00 0.220457E-02 13 0.621662E-03 -0.112677E-03 0.252096E-03 -0.245713E+00 0.220457E-02 14 0.000000E+00 0.226560E-01 -0.226560E-01 -0.105592E-02 -0.596496E-01 15 0.109923E-02 0.411959E-01 -0.485119E-02 0.220450E-02 -0.245715E+00 16 -0.109923E-02 0.485119E-02 -0.411959E-01 0.220450E-02 -0.245715E+00 17 -0.255435E-01 0.210120E-01 0.210120E-01 0.000000E+00 0.000000E+00 18 -0.138803E+00 0.253644E-01 0.253644E-01 0.000000E+00 0.000000E+00 19 -0.133356E-03 0.124137E-02 0.124137E-02 0.000000E+00 0.000000E+00 20 0.115390E-02 -0.234115E-03 0.187724E-02 0.750000E-01 -0.119412E-01 21 0.115390E-02 0.187724E-02 -0.234115E-03 -0.750000E-01 0.119412E-01 22 0.151186E+00 -0.136511E-01 -0.136511E-01 0.000000E+00 0.000000E+00 23 0.549299E-02 -0.313622E-01 -0.424760E-02 0.839148E-02 0.127540E+00 24 0.549299E-02 -0.424760E-02 -0.313622E-01 -0.839148E-02 -0.127540E+00 11 12 13 14 15 11 0.569078E-01 12 0.126733E-02 0.266722E+00 13 0.126733E-02 -0.272230E-01 0.266722E+00 14 0.132802E-02 -0.326588E-04 -0.326587E-04 0.569079E-01 15 -0.326576E-04 0.217181E-02 0.602124E-03 0.126748E-02 0.266725E+00 16 -0.326576E-04 0.602124E-03 0.217181E-02 0.126748E-02 -0.272230E-01 17 0.000000E+00 0.743343E-01 -0.743343E-01 0.000000E+00 -0.293356E-02 18 0.000000E+00 -0.615830E-03 0.615830E-03 0.000000E+00 0.128206E+00 19 0.000000E+00 0.187846E-03 -0.187846E-03 0.000000E+00 -0.649466E-03 20 0.353486E-01 -0.853196E-01 -0.120495E-01 -0.380164E-03 -0.490972E-03 21 -0.353486E-01 0.120495E-01 0.853196E-01 0.380164E-03 0.167129E-03 22 0.000000E+00 -0.332464E-03 0.332464E-03 0.000000E+00 -0.647808E-03 23 -0.198572E-04 -0.427574E-03 -0.123818E-03 0.271388E-01 -0.143075E+00 24 0.198572E-04 0.123818E-03 0.427574E-03 -0.271388E-01 0.194238E-01 16 17 18 19 20 16 0.266725E+00 17 0.293356E-02 0.619815E+00 18 -0.128206E+00 -0.974190E-01 0.619816E+00 19 0.649466E-03 -0.341465E+00 -0.869994E-02 0.373536E+00 20 -0.167129E-03 -0.892260E-01 0.311034E-02 -0.127444E-01 0.927606E-01 21 0.490972E-03 -0.892260E-01 0.311034E-02 -0.127444E-01 0.519066E-02 22 0.647808E-03 0.109103E-01 -0.225633E+00 0.246153E-02 -0.101565E-03 23 -0.194238E-01 -0.669469E-02 -0.147142E+00 -0.172323E-03 0.171149E-02 24 0.143075E+00 -0.669469E-02 -0.147142E+00 -0.172323E-03 -0.701097E-03 21 22 23 24 21 0.927606E-01 22 -0.101565E-03 0.247799E+00 23 -0.701097E-03 -0.176676E-01 0.155630E+00 24 0.171149E-02 -0.176676E-01 0.150371E-01 0.155630E+00 Leave Link 716 at 14:33:30 on 11/18/93 , MaxMem= 15318016 cpu: 0.2 (Enter /cray/uss/usr/mbin/g92/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 0Berny optimization. 0No z-matrix variables hence no action by Optmz. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at 14:33:31 on 11/18/93 , MaxMem= 15350784 cpu: 0.0 (Enter /cray/uss/usr/mbin/g92/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** ORBITAL SYMMETRIES. OCCUPIED (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) VIRTUAL (?A) (?B) (?A) (?A) (?A) (?B) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (?A) (?B) (?A) (?B) (?A) (?A) (?A) (?A) Unable to determine electronic state: partially filled degenerate orbitals. Alpha eigenvalues -- -11.15152 -11.15124 -1.01428 -0.84845 -0.59715 Alpha eigenvalues -- -0.59715 -0.50114 -0.48587 -0.48587 0.27945 Alpha eigenvalues -- 0.30557 0.30557 0.34214 0.42398 0.42499 Alpha eigenvalues -- 0.42499 0.90347 0.90347 0.98462 1.06917 Alpha eigenvalues -- 1.12377 1.12378 1.30132 1.34765 1.34765 Alpha eigenvalues -- 1.36727 1.36728 1.44757 1.91879 2.31967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.364156 0.228189 0.379827 0.379827 0.379827 -0.039890 2 C 0.228189 5.364155 -0.039890 -0.039889 -0.039889 0.379827 3 H 0.379827 -0.039890 0.511201 -0.027073 -0.027073 -0.004953 4 H 0.379827 -0.039889 -0.027073 0.511201 -0.027072 0.001953 5 H 0.379827 -0.039889 -0.027073 -0.027072 0.511201 0.001953 6 H -0.039890 0.379827 -0.004953 0.001953 0.001953 0.511200 7 H -0.039889 0.379827 0.001953 -0.004953 0.001953 -0.027072 8 H -0.039889 0.379827 0.001953 0.001953 -0.004953 -0.027072 7 8 1 C -0.039889 -0.039889 2 C 0.379827 0.379827 3 H 0.001953 0.001953 4 H -0.004953 0.001953 5 H 0.001953 -0.004953 6 H -0.027072 -0.027072 7 H 0.511200 -0.027072 8 H -0.027072 0.511200 Total atomic charges: 1 1 C -0.612158 2 C -0.612158 3 H 0.204053 4 H 0.204052 5 H 0.204052 6 H 0.204053 7 H 0.204053 8 H 0.204053 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 110.8882 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -15.3509 YY= -15.0107 ZZ= -15.0533 XY= 0.0000 XZ= 0.1204 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= -0.0318 YYY= 0.0000 ZZZ= 0.9161 XYY= -0.3995 XXY= 0.0000 XXZ= 0.1093 XZZ= 0.3099 YZZ= 0.0000 YYZ= -1.0704 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -85.9161 YYYY= -27.5604 ZZZZ= -34.2321 XXXY= 0.0000 XXXZ= 11.3480 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 9.5604 ZZZY= 0.0000 XXYY= -17.9507 XXZZ= -19.7692 YYZZ= -10.2853 XXYZ= 0.0000 YYXZ= 3.0988 ZZXY= 0.0000 N-N= 4.209145439960E+01 E-N=-2.667342088825E+02 KE= 7.863749107195E+01 Exact polarizability: 21.886 0.000 20.457 -0.506 0.000 20.636 Approx polarizability: 16.117 0.000 16.942 0.292 0.000 16.839 Leave Link 601 at 14:33:33 on 11/18/93 , MaxMem= 15326208 cpu: 0.0 (Enter /cray/uss/usr/mbin/g92/l602.exe) ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at -0.732063 0.000000 0.260213 Atomic Center 2 is at 0.735259 0.000000 -0.259012 Atomic Center 3 is at -0.764307 0.000000 1.342807 Atomic Center 4 is at -1.269619 0.874535 -0.085156 Atomic Center 5 is at -1.269619 -0.874535 -0.085156 Atomic Center 6 is at 1.441235 0.000000 0.562358 Atomic Center 7 is at 0.935945 0.874534 -0.865617 Atomic Center 8 is at 0.935945 -0.874534 -0.865617 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.653190 -0.009004 0.000000 0.003186 2 Atom -14.653190 0.009004 0.000000 -0.003186 3 Atom -1.118836 -0.001494 0.000000 0.078908 4 Atom -1.118836 -0.038465 0.063988 -0.025577 5 Atom -1.118836 -0.038465 -0.063988 -0.025577 6 Atom -1.118836 0.050791 0.000000 0.060406 7 Atom -1.118836 0.013818 0.063989 -0.044078 8 Atom -1.118836 0.013818 -0.063989 -0.044078 ----------------------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- XX YY ZZ ----------------------------------------------------- 1 Atom -393.647984 -393.555618 -393.567180 2 Atom -393.647987 -393.555619 -393.567184 3 Atom -1.396469 -1.384462 -1.902447 4 Atom -1.518617 -1.724367 -1.440367 5 Atom -1.518617 -1.724367 -1.440367 6 Atom -1.609771 -1.384460 -1.689141 7 Atom -1.411965 -1.724372 -1.547023 8 Atom -1.411965 -1.724372 -1.547023 ----------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- XY XZ YZ ----------------------------------------------------- 1 Atom 0.000000 0.032685 0.000000 2 Atom 0.000000 0.032686 0.000000 3 Atom 0.000000 0.013440 0.000000 4 Atom 0.203906 -0.077404 0.136017 5 Atom -0.203906 -0.077404 -0.136017 6 Atom 0.000000 -0.250217 0.000000 7 Atom -0.072973 0.054425 0.233996 8 Atom 0.072973 0.054425 -0.233996 ----------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- ---- Eigenvalues ---- ----------------------------------------------------- 1 Atom -393.659549 -393.555618 -393.555614 2 Atom -393.659553 -393.555619 -393.555618 3 Atom -1.902804 -1.396112 -1.384462 4 Atom -1.902788 -1.396106 -1.384456 5 Atom -1.902788 -1.396106 -1.384456 6 Atom -1.902801 -1.396111 -1.384460 7 Atom -1.902794 -1.396108 -1.384458 8 Atom -1.902794 -1.396108 -1.384458 ----------------------------------------------------- -------------------------------------------------------------- Electrostatic Grid Calculations -------------------------------------------------------------- Grid 1 is a regular grid Map a grid with origin -4.269619 -3.874535 -3.865617 Take 29 steps of 0.300374 0.000000 0.000000 Take 29 steps of 0.000000 0.267209 0.000000 Take 29 steps of 0.000000 0.000000 0.283049 Compute potential derivative range 0 to 0 and write to file g92.esp Leave Link 602 at 14:34:34 on 11/18/93 , MaxMem= 15227904 cpu: 4.1 (Enter /cray/uss/usr/mbin/g92/l9999.exe) Updating new format database. Unable to open new format main database, error: No browse error message available. 1\1\CRI-RAIN\FREQ\RHF\3-21G\C2H6\CPSOSA\18-Nov-1993\0\\#P RHF/3-21G FC HK=ALL FREQ POLAR CUBE=POTENTIAL NOSYMM OPTCYC=20 SCF=(DIRECT,TIGHT) S CFCYC=64\\c2h6.f.10.18.14.28.38\\0,1\C,0,-0.732063,0.,0.260213\C,0,0.7 35259,0.,-0.259012\H,0,-0.764307,0.,1.342807\H,0,-1.269619,0.874535,-0 .085156\H,0,-1.269619,-0.874535,-0.085156\H,0,1.441235,0.,0.562358\H,0 ,0.935945,0.874534,-0.865617\H,0,0.935945,-0.874534,-0.865617\\Version =CrayYMP-Unicos-G92RevC\HF=-78.7895656\RMSD=7.928e-09\RMSF=5.806e-05\D ipole=0.0000008,0.,0.0000032\DipoleDeriv=0.0237839,0.,0.0181852,0.,0.0 751731,0.,0.0181833,0.,0.0687335,0.0237829,0.,0.018183,0.,0.0751712,0. ,0.0181841,0.,0.0687356,0.0328432,0.,0.0060617,0.,0.07968,0.,0.0455396 ,0.,-0.1684208,-0.028315,0.0821959,-0.0121241,0.1144245,-0.0774266,0.0 557266,-0.0318613,0.06713,0.0498436,-0.028315,-0.0821959,-0.0121241,-0 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THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 0 minutes 30.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 2 0Normal termination of Gaussian 92.