Entering Gaussian System, Link 0=g98 Input=C2H5_BHHLYP_ccpvdz.com Output=C2H5_BHHLYP_ccpvdz.log Initial command: /uufs/icebox/sys/gaussian/g98/l1.exe /scratch/local/Gau-23979.inp -scrdir=/scratch/local/ Entering Link 1 = /uufs/icebox/sys/gaussian/g98/l1.exe PID= 23980. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 98, Revision A.11, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2001. ********************************************** Gaussian 98: x86-Linux-G98RevA.11 25-Sep-2001 25-Jun-2002 ********************************************** %chk=C2r.chk %nproc=1 Will use up to 1 processors via shared memory. ------------------------ #p BHandHLYP/cc-pvdz opt ------------------------ 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=16,11=2,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4,42=-3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=16,11=2,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4,42=-3/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Tue Jun 25 21:19:44 2002, MaxMem= 0 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l101.exe) ---- C2H5 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 Variables: B1 1.07 B2 1.07 B3 1.07 B4 1.54 B5 1.07 B6 1.07 A1 109.4712 A2 109.47123 A3 109.4712 A4 109.4712 A5 109.47123 D1 119.99999 D2 -120.00002 D3 120.00002 D4 -119.99999 Leave Link 101 at Tue Jun 25 21:19:48 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,5) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4713 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 120. estimate D2E/DX2 ! ! D2 D(2,1,5,7) -120. estimate D2E/DX2 ! ! D3 D(3,1,5,6) 0. estimate D2E/DX2 ! ! D4 D(3,1,5,7) 120. estimate D2E/DX2 ! ! D5 D(4,1,5,6) -120. estimate D2E/DX2 ! ! D6 D(4,1,5,7) 0. estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 25 21:19:49 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356666 4 1 0 -0.504403 -0.873651 -0.356667 5 6 0 -0.725963 1.257405 -0.513333 6 1 0 -0.053426 1.839839 -1.107777 7 1 0 -1.566635 0.966188 -1.107777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 1.540000 2.148263 2.148263 2.148263 0.000000 6 H 2.148263 2.851417 2.253334 2.851417 1.070000 7 H 2.148263 2.851417 2.851417 2.253333 1.070000 6 7 6 H 0.000000 7 H 1.747303 0.000000 Stoichiometry C2H5(2) Framework group CS[SG(C2H),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059341 -0.703725 0.000000 2 1 0 -1.068147 -1.060392 0.000000 3 1 0 0.445061 -1.060393 0.873651 4 1 0 0.445061 -1.060393 -0.873651 5 6 0 -0.059341 0.836275 0.000000 6 1 0 0.445062 1.192941 0.873651 7 1 0 0.445062 1.192941 -0.873651 --------------------------------------------------------------------- Rotational constants (GHZ): 100.7271520 22.3644168 21.2934013 Isotopes: C-12,H-1,H-1,H-1,C-12,H-1,H-1 Leave Link 202 at Tue Jun 25 21:19:49 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 34 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.154. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 53 basis functions 101 primitive gaussians 9 alpha electrons 8 beta electrons nuclear repulsion energy 37.0203968840 Hartrees. Leave Link 301 at Tue Jun 25 21:19:50 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 53 RedAO= T NBF= 34 19 NBsUse= 53 1.00D-04 NBFU= 34 19 Leave Link 302 at Tue Jun 25 21:19:51 2002, MaxMem= 6291456 cpu: 0.8 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 25 21:19:54 2002, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") of initial guess= 0.7538 Leave Link 401 at Tue Jun 25 21:19:56 2002, MaxMem= 6291456 cpu: 0.6 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 2817823. IEnd= 14669 IEndB= 14669 NGot= 6291456 MDV= 3910938 LenX= 3910938 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.115711102617267D+03 DIIS: error= 5.92D-01 at cycle 1. T= 3000. Gap= 0.402 NK=0 IS= 1 IE= 53 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=8.8D-11 T= 3000. Gap= 0.402 NK=0 IS= 1 IE= 53 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=1.5D-11 RMSDP=1.13D-02 MaxDP=1.39D-01 Cycle 2 Pass 0 IDiag 1: E=-0.116100728917680D+03 Delta-E= -0.389626300413 DIIS: error= 2.56D-02 at cycle 2. Coeff: 0.223D-01-0.102D+01 T= 2850. Gap= 0.412 NK=4 IS= 5 IE= 15 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 T= 2850. Gap= 0.391 NK=4 IS= 7 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=1.8D-15 RMSDP=2.01D-03 MaxDP=3.46D-02 Cycle 3 Pass 0 IDiag 1: E=-0.116104528406812D+03 Delta-E= -0.003799489132 DIIS: error= 2.21D-02 at cycle 3. Coeff: 0.110D-01-0.418D+00-0.593D+00 T= 2673. Gap= 0.407 NK=4 IS= 5 IE= 15 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 T= 2673. Gap= 0.404 NK=4 IS= 7 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=7.85D-04 MaxDP=1.36D-02 Cycle 4 Pass 0 IDiag 1: E=-0.116107286242313D+03 Delta-E= -0.002757835502 DIIS: error= 2.27D-03 at cycle 4. Coeff:-0.208D-02 0.942D-01 0.322D-01-0.112D+01 T= 1143. Gap= 0.405 NK=4 IS= 5 IE= 15 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 T= 1143. Gap= 0.404 NK=4 IS= 4 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.85D-04 MaxDP=6.71D-03 Cycle 5 Pass 0 IDiag 1: E=-0.116107375984669D+03 Delta-E= -0.000089742356 DIIS: error= 5.11D-04 at cycle 5. Coeff:-0.588D-03 0.218D-01 0.287D-01-0.267D-01-0.102D+01 RMSDP=6.96D-05 MaxDP=1.60D-03 Cycle 6 Pass 0 IDiag 1: E=-0.116107382321021D+03 Delta-E= -0.000006336352 DIIS: error= 1.85D-04 at cycle 6. Coeff: 0.169D-03-0.824D-02-0.106D-02 0.115D+00-0.605D-01-0.105D+01 RMSDP=2.61D-05 MaxDP=4.30D-04 Cycle 7 Pass 0 IDiag 1: E=-0.116107383306399D+03 Delta-E= -0.000000985378 DIIS: error= 1.04D-04 at cycle 7. Coeff: 0.130D-03-0.490D-02-0.409D-02 0.283D-01 0.116D+00-0.226D+00 Coeff:-0.909D+00 RMSDP=8.14D-06 MaxDP=1.12D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E=-0.116107378314580D+03 Delta-E= 0.000004991819 DIIS: error= 3.28D-05 at cycle 1. RMSDP=8.14D-06 MaxDP=1.12D-04 Cycle 9 Pass 1 IDiag 1: E=-0.116107378336699D+03 Delta-E= -0.000000022119 DIIS: error= 1.92D-05 at cycle 2. Coeff:-0.169D+00-0.831D+00 RMSDP=1.38D-06 MaxDP=1.98D-05 Cycle 10 Pass 1 IDiag 1: E=-0.116107378342522D+03 Delta-E= -0.000000005824 DIIS: error= 1.01D-05 at cycle 3. Coeff: 0.357D+00-0.293D-01-0.133D+01 RMSDP=1.48D-06 MaxDP=1.83D-05 Cycle 11 Pass 1 IDiag 1: E=-0.116107378345517D+03 Delta-E= -0.000000002995 DIIS: error= 2.06D-06 at cycle 4. Coeff: 0.170D-01 0.673D-01-0.320D-01-0.105D+01 RMSDP=2.47D-07 MaxDP=3.36D-06 Cycle 12 Pass 1 IDiag 1: E=-0.116107378345617D+03 Delta-E= -0.000000000100 DIIS: error= 5.50D-07 at cycle 5. Coeff:-0.311D-01 0.686D-02 0.117D+00-0.344D-01-0.106D+01 RMSDP=6.98D-08 MaxDP=1.30D-06 Cycle 13 Pass 1 IDiag 1: E=-0.116107378345623D+03 Delta-E= -0.000000000006 DIIS: error= 1.05D-07 at cycle 6. Coeff: 0.102D-02-0.422D-02-0.422D-02 0.472D-01 0.704D-01-0.111D+01 RMSDP=1.35D-08 MaxDP=3.60D-07 Cycle 14 Pass 1 IDiag 1: E=-0.116107378345623D+03 Delta-E= 0.000000000000 DIIS: error= 3.80D-08 at cycle 7. Coeff: 0.169D-02-0.125D-02-0.625D-02 0.114D-01 0.655D-01-0.236D+00 Coeff:-0.835D+00 RMSDP=2.67D-09 MaxDP=4.90D-08 SCF Done: E(UB+HF-LYP) = -79.0869814617 A.U. after 14 cycles Convg = 0.2671D-08 -V/T = 2.0056 S**2 = 0.7534 KE= 7.864583709411D+01 PE=-2.567289343553D+02 EE= 6.197571891554D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Leave Link 502 at Tue Jun 25 21:21:10 2002, MaxMem= 6291456 cpu: 31.0 (Enter /uufs/icebox/sys/gaussian/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") The electronic state is 2-A'. Alpha occ. eigenvalues -- -10.59941 -10.58041 -0.86640 -0.70686 -0.51961 Alpha occ. eigenvalues -- -0.49100 -0.42536 -0.41578 -0.29673 Alpha virt. eigenvalues -- 0.10784 0.14932 0.15280 0.19014 0.23699 Alpha virt. eigenvalues -- 0.28199 0.46818 0.48400 0.51440 0.56365 Alpha virt. eigenvalues -- 0.62149 0.66619 0.71322 0.72457 0.73504 Alpha virt. eigenvalues -- 0.76008 0.79357 0.93825 0.94507 0.95316 Alpha virt. eigenvalues -- 1.20779 1.34438 1.42551 1.52218 1.55177 Alpha virt. eigenvalues -- 1.62201 1.67242 1.68847 1.72840 1.76461 Alpha virt. eigenvalues -- 1.76967 1.91743 1.92708 2.07587 2.10971 Alpha virt. eigenvalues -- 2.13437 2.14324 2.39560 2.42965 2.57777 Alpha virt. eigenvalues -- 2.58134 2.61729 2.66522 2.73057 Beta occ. eigenvalues -- -10.58207 -10.58083 -0.84594 -0.67734 -0.51259 Beta occ. eigenvalues -- -0.47228 -0.41485 -0.40836 Beta virt. eigenvalues -- -0.00478 0.11074 0.15294 0.15735 0.19211 Beta virt. eigenvalues -- 0.24146 0.29457 0.47176 0.48846 0.52947 Beta virt. eigenvalues -- 0.63284 0.63336 0.68244 0.71686 0.73002 Beta virt. eigenvalues -- 0.74641 0.76765 0.79896 0.95796 0.96097 Beta virt. eigenvalues -- 0.97379 1.22325 1.34905 1.44330 1.52520 Beta virt. eigenvalues -- 1.58540 1.62593 1.67796 1.69890 1.73377 Beta virt. eigenvalues -- 1.76735 1.77277 1.93373 1.95470 2.09275 Beta virt. eigenvalues -- 2.11601 2.13883 2.14980 2.40273 2.43885 Beta virt. eigenvalues -- 2.58156 2.58701 2.62136 2.67118 2.73763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.500812 0.400556 0.404884 0.404884 0.414197 -0.035221 2 H 0.400556 0.634056 -0.024612 -0.024612 -0.032774 0.004050 3 H 0.404884 -0.024612 0.654376 -0.029863 -0.024408 -0.016012 4 H 0.404884 -0.024612 -0.029863 0.654376 -0.024408 0.006731 5 C 0.414197 -0.032774 -0.024408 -0.024408 4.975248 0.398784 6 H -0.035221 0.004050 -0.016012 0.006731 0.398784 0.649113 7 H -0.035221 0.004050 0.006731 -0.016012 0.398784 -0.039057 7 1 C -0.035221 2 H 0.004050 3 H 0.006731 4 H -0.016012 5 C 0.398784 6 H -0.039057 7 H 0.649113 Total atomic charges: 1 1 C -0.054892 2 H 0.039286 3 H 0.028905 4 H 0.028905 5 C -0.105425 6 H 0.031611 7 H 0.031611 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042204 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.042204 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.035808 0.013413 0.003463 0.003463 -0.039347 0.002218 2 H 0.013413 0.044814 -0.006975 -0.006975 -0.017390 0.000869 3 H 0.003463 -0.006975 0.022517 0.004507 -0.006818 -0.001195 4 H 0.003463 -0.006975 0.004507 0.022517 -0.006818 -0.001070 5 C -0.039347 -0.017390 -0.006818 -0.006818 1.113093 -0.002155 6 H 0.002218 0.000869 -0.001195 -0.001070 -0.002155 -0.027035 7 H 0.002218 0.000869 -0.001070 -0.001195 -0.002155 0.005612 7 1 C 0.002218 2 H 0.000869 3 H -0.001070 4 H -0.001195 5 C -0.002155 6 H 0.005612 7 H -0.027035 Total atomic spin densities: 1 1 C -0.050381 2 H 0.028625 3 H 0.014429 4 H 0.014429 5 C 1.038411 6 H -0.022756 7 H -0.022756 Sum of Mulliken spin densities= 1.00000 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01475 -16.57820 -5.91551 -5.52989 2 H 0.01713 76.56292 27.31956 25.53864 3 H 0.00652 29.12145 10.39126 9.71387 4 H 0.00652 29.12145 10.39126 9.71387 5 C(13) 0.32389 364.11614 129.92573 121.45607 6 H -0.00382 -17.05910 -6.08711 -5.69030 7 H -0.00382 -17.05910 -6.08711 -5.69030 Electronic spatial extent (au): = 97.8771 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.5119 Y= -0.4008 Z= 0.0000 Tot= 0.6501 Quadrupole moment (Debye-Ang): XX= -14.3163 YY= -15.1458 ZZ= -13.7325 XY= 0.7151 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.2495 YYY= -1.5729 ZZZ= 0.0000 XYY= 1.0616 XXY= -0.9972 XXZ= 0.0000 XZZ= 1.1313 YZZ= -0.2241 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -23.4731 YYYY= -86.6342 ZZZZ= -27.2162 XXXY= -1.3719 XXXZ= 0.0000 YYYX= -1.3610 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -17.8081 XXZZ= -8.3613 YYZZ= -17.8482 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.6705 N-N= 3.702039688397D+01 E-N=-2.567289347639D+02 KE= 7.864583709411D+01 Symmetry A' KE= 3.799800301574D+01 Symmetry A" KE= 1.979263872717D+00 Leave Link 601 at Tue Jun 25 21:21:11 2002, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 25 21:21:14 2002, MaxMem= 6291456 cpu: 0.9 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 25 21:21:16 2002, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 25 21:21:29 2002, MaxMem= 6291456 cpu: 11.9 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) Dipole = 2.01380753D-01-1.57697857D-01 1.07943105D-16 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019936009 0.034530157 -0.003247234 2 1 0.003181275 -0.005510121 0.019178495 3 1 0.016796235 -0.001933286 -0.002087712 4 1 -0.006723835 -0.015512614 -0.002087708 5 6 0.025287048 -0.043798426 -0.012181439 6 1 0.005354500 0.024574291 0.000212796 7 1 -0.023959215 0.007649999 0.000212801 ------------------------------------------------------------------- Cartesian Forces: Max 0.043798426 RMS 0.017674820 Leave Link 716 at Tue Jun 25 21:21:33 2002, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022742830 RMS 0.012735870 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.03840 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.32710541D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.06009954 RMS(Int)= 0.00690164 Iteration 2 RMS(Cart)= 0.00411371 RMS(Int)= 0.00537495 Iteration 3 RMS(Cart)= 0.00001290 RMS(Int)= 0.00537494 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00537494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01918 0.00000 0.02832 0.02832 2.05032 R2 2.02201 0.01653 0.00000 0.02441 0.02441 2.04642 R3 2.02201 0.01653 0.00000 0.02441 0.02441 2.04642 R4 2.91018 -0.00868 0.00000 -0.01644 -0.01644 2.89374 R5 2.02201 0.01662 0.00000 0.02454 0.02454 2.04655 R6 2.02201 0.01662 0.00000 0.02454 0.02454 2.04655 A1 1.91063 -0.00568 0.00000 -0.01929 -0.01939 1.89124 A2 1.91063 -0.00568 0.00000 -0.01929 -0.01939 1.89124 A3 1.91063 0.00719 0.00000 0.02172 0.02161 1.93225 A4 1.91063 -0.00213 0.00000 -0.00440 -0.00450 1.90613 A5 1.91063 0.00315 0.00000 0.01063 0.01053 1.92117 A6 1.91063 0.00315 0.00000 0.01063 0.01053 1.92117 A7 1.91063 0.02274 0.00000 0.10821 0.09689 2.00753 A8 1.91063 0.02274 0.00000 0.10821 0.09689 2.00753 A9 1.91063 -0.00568 0.00000 0.05337 0.03688 1.94751 D1 2.09440 -0.01045 0.00000 -0.09895 -0.10257 1.99183 D2 -2.09440 0.01045 0.00000 0.09895 0.10257 -1.99183 D3 0.00000 -0.00982 0.00000 -0.09513 -0.09875 -0.09875 D4 2.09440 0.01107 0.00000 0.10276 0.10638 2.20078 D5 -2.09440 -0.01107 0.00000 -0.10276 -0.10638 -2.20078 D6 0.00000 0.00982 0.00000 0.09513 0.09875 0.09875 Item Value Threshold Converged? Maximum Force 0.022743 0.000450 NO RMS Force 0.012736 0.000300 NO Maximum Displacement 0.132084 0.001800 NO RMS Displacement 0.057744 0.001200 NO Predicted change in Energy=-2.436585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 25 21:21:36 2002, MaxMem= 6291456 cpu: 0.2 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328889 -0.569652 0.288024 2 1 0 0.320518 -0.555152 1.372878 3 1 0 1.359179 -0.588589 -0.044921 4 1 0 -0.169856 -1.471378 -0.044921 5 6 0 -0.383026 0.663420 -0.275533 6 1 0 0.253453 1.352276 -0.817044 7 1 0 -1.297833 0.456640 -0.817044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084984 0.000000 3 H 1.082917 1.757865 0.000000 4 H 1.082917 1.757865 1.765578 0.000000 5 C 1.531302 2.167291 2.157773 2.157773 0.000000 6 H 2.218259 2.904917 2.363421 2.957767 1.082988 7 H 2.218259 2.904917 2.957767 2.363421 1.082988 6 7 6 H 0.000000 7 H 1.791271 0.000000 Stoichiometry C2H5(2) Framework group CS[SG(C2H),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046922 -0.708205 0.000000 2 1 0 -1.061799 -1.091890 0.000000 3 1 0 0.458277 -1.079912 0.882789 4 1 0 0.458277 -1.079912 -0.882789 5 6 0 -0.046922 0.823097 0.000000 6 1 0 0.354153 1.281179 0.895636 7 1 0 0.354153 1.281179 -0.895636 --------------------------------------------------------------------- Rotational constants (GHZ): 101.3498492 22.1195477 20.8519316 Isotopes: C-12,H-1,H-1,H-1,C-12,H-1,H-1 Leave Link 202 at Tue Jun 25 21:21:36 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 34 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.154. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 53 basis functions 101 primitive gaussians 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.7321769621 Hartrees. Leave Link 301 at Tue Jun 25 21:21:36 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 53 RedAO= T NBF= 34 19 NBsUse= 53 1.00D-04 NBFU= 34 19 Leave Link 302 at Tue Jun 25 21:21:37 2002, MaxMem= 6291456 cpu: 0.8 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 25 21:21:40 2002, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") of initial guess= 0.7535 Leave Link 401 at Tue Jun 25 21:21:41 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 2817823. IEnd= 14669 IEndB= 14669 NGot= 6291456 MDV= 3910938 LenX= 3910938 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.115826312101011D+03 DIIS: error= 1.65D-02 at cycle 1. T= 1136. Gap= 0.392 NK=0 IS= 1 IE= 53 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 T= 1136. Gap= 0.414 NK=0 IS= 1 IE= 53 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.17D-03 MaxDP=1.99D-02 Cycle 2 Pass 0 IDiag 1: E=-0.115828702544973D+03 Delta-E= -0.002390443962 DIIS: error= 3.51D-03 at cycle 2. Coeff: 0.159D+00-0.116D+01 T= 954. Gap= 0.391 NK=4 IS= 5 IE= 15 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 T= 954. Gap= 0.415 NK=4 IS= 4 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.22D-04 MaxDP=5.00D-03 Cycle 3 Pass 0 IDiag 1: E=-0.115828911633742D+03 Delta-E= -0.000209088769 DIIS: error= 1.16D-03 at cycle 3. Coeff: 0.170D-01 0.349D-01-0.105D+01 T= 627. Gap= 0.392 NK=4 IS= 5 IE= 15 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 T= 627. Gap= 0.414 NK=4 IS= 4 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.15D-04 MaxDP=1.51D-03 Cycle 4 Pass 0 IDiag 1: E=-0.115828936983778D+03 Delta-E= -0.000025350036 DIIS: error= 5.73D-04 at cycle 4. Coeff:-0.291D-01 0.276D+00-0.386D+00-0.862D+00 RMSDP=6.28D-05 MaxDP=8.77D-04 Cycle 5 Pass 0 IDiag 1: E=-0.115828943660272D+03 Delta-E= -0.000006676494 DIIS: error= 1.14D-04 at cycle 5. Coeff: 0.429D-03-0.162D-01 0.103D+00 0.536D-01-0.114D+01 RMSDP=1.67D-05 MaxDP=2.22D-04 Cycle 6 Pass 0 IDiag 1: E=-0.115828944060150D+03 Delta-E= -0.000000399877 DIIS: error= 3.89D-05 at cycle 6. Coeff: 0.237D-02-0.235D-01 0.358D-01 0.701D-01-0.448D-01-0.104D+01 RMSDP=3.43D-06 MaxDP=4.78D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E=-0.115828944641938D+03 Delta-E= -0.000000581788 DIIS: error= 1.13D-05 at cycle 1. RMSDP=3.43D-06 MaxDP=4.78D-05 Cycle 8 Pass 1 IDiag 1: E=-0.115828944644615D+03 Delta-E= -0.000000002677 DIIS: error= 6.40D-06 at cycle 2. Coeff:-0.222D+00-0.778D+00 RMSDP=4.45D-07 MaxDP=7.55D-06 Cycle 9 Pass 1 IDiag 1: E=-0.115828944645238D+03 Delta-E= -0.000000000623 DIIS: error= 3.76D-06 at cycle 3. Coeff: 0.237D+00-0.874D-01-0.115D+01 RMSDP=3.58D-07 MaxDP=4.91D-06 Cycle 10 Pass 1 IDiag 1: E=-0.115828944645491D+03 Delta-E= -0.000000000253 DIIS: error= 8.52D-07 at cycle 4. Coeff:-0.231D-01 0.786D-01 0.241D+00-0.130D+01 RMSDP=1.23D-07 MaxDP=1.78D-06 Cycle 11 Pass 1 IDiag 1: E=-0.115828944645510D+03 Delta-E= -0.000000000019 DIIS: error= 3.45D-07 at cycle 5. Coeff:-0.201D-01 0.234D-01 0.133D+00-0.305D+00-0.831D+00 RMSDP=2.32D-08 MaxDP=4.07D-07 Cycle 12 Pass 1 IDiag 1: E=-0.115828944645511D+03 Delta-E= -0.000000000001 DIIS: error= 1.29D-07 at cycle 6. Coeff:-0.289D-03-0.843D-02-0.137D-01 0.151D+00-0.145D+00-0.983D+00 RMSDP=1.14D-08 MaxDP=1.49D-07 Cycle 13 Pass 1 IDiag 1: E=-0.115828944645512D+03 Delta-E= 0.000000000000 DIIS: error= 2.97D-08 at cycle 7. Coeff: 0.330D-02-0.435D-02-0.229D-01 0.644D-01 0.115D+00-0.111D+00 Coeff:-0.104D+01 RMSDP=4.68D-09 MaxDP=8.61D-08 SCF Done: E(UB+HF-LYP) = -79.0967676834 A.U. after 13 cycles Convg = 0.4684D-08 -V/T = 2.0071 S**2 = 0.7540 KE= 7.854176761001D+01 PE=-2.560927777122D+02 EE= 6.172206545670D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, after 0.7500 Leave Link 502 at Tue Jun 25 21:22:52 2002, MaxMem= 6291456 cpu: 30.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 25 21:22:54 2002, MaxMem= 6291456 cpu: 0.9 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 25 21:22:58 2002, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 25 21:23:11 2002, MaxMem= 6291456 cpu: 12.1 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014351346 0.024857241 -0.006310568 2 1 0.001250200 -0.002165406 0.008368867 3 1 0.007598798 -0.001650300 -0.000200087 4 1 -0.002370193 -0.007405903 -0.000200086 5 6 0.016117147 -0.027915702 -0.011359298 6 1 0.001443169 0.010353264 0.004850585 7 1 -0.009687775 0.003926806 0.004850587 ------------------------------------------------------------------- Cartesian Forces: Max 0.027915702 RMS 0.010899217 Leave Link 716 at Tue Jun 25 21:23:15 2002, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014028788 RMS 0.006205038 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 4.02D+00 RLast= 2.97D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.03553 0.07061 0.07081 0.15552 Eigenvalues --- 0.16000 0.16000 0.16000 0.17809 0.27455 Eigenvalues --- 0.36686 0.37230 0.37230 0.37230 0.38814 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.33177245D-03. Quartic linear search produced a step of 1.37968. Iteration 1 RMS(Cart)= 0.07772845 RMS(Int)= 0.02863848 Iteration 2 RMS(Cart)= 0.01462887 RMS(Int)= 0.02192381 Iteration 3 RMS(Cart)= 0.00037196 RMS(Int)= 0.02191851 Iteration 4 RMS(Cart)= 0.00001374 RMS(Int)= 0.02191850 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.02191850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05032 0.00833 0.03907 -0.01440 0.02466 2.07499 R2 2.04642 0.00732 0.03368 -0.01151 0.02216 2.06858 R3 2.04642 0.00732 0.03368 -0.01151 0.02216 2.06858 R4 2.89374 -0.01403 -0.02268 -0.07699 -0.09966 2.79408 R5 2.04655 0.00501 0.03386 -0.02659 0.00727 2.05382 R6 2.04655 0.00501 0.03386 -0.02659 0.00727 2.05382 A1 1.89124 -0.00294 -0.02675 -0.00113 -0.02806 1.86318 A2 1.89124 -0.00294 -0.02675 -0.00113 -0.02806 1.86318 A3 1.93225 0.00238 0.02982 -0.02272 0.00692 1.93917 A4 1.90613 -0.00177 -0.00621 -0.00386 -0.01088 1.89525 A5 1.92117 0.00252 0.01453 0.01425 0.02824 1.94941 A6 1.92117 0.00252 0.01453 0.01425 0.02824 1.94941 A7 2.00753 0.00729 0.13368 -0.00240 0.07530 2.08283 A8 2.00753 0.00729 0.13368 -0.00240 0.07530 2.08283 A9 1.94751 -0.00176 0.05088 0.12006 0.11104 2.05855 D1 1.99183 -0.00627 -0.14151 -0.08864 -0.23635 1.75548 D2 -1.99183 0.00627 0.14151 0.08864 0.23635 -1.75548 D3 -0.09875 -0.00575 -0.13625 -0.08193 -0.22414 -0.32289 D4 2.20078 0.00678 0.14677 0.09534 0.24856 2.44933 D5 -2.20078 -0.00678 -0.14677 -0.09534 -0.24856 -2.44933 D6 0.09875 0.00575 0.13625 0.08193 0.22414 0.32289 Item Value Threshold Converged? Maximum Force 0.014029 0.000450 NO RMS Force 0.006205 0.000300 NO Maximum Displacement 0.188216 0.001800 NO RMS Displacement 0.083447 0.001200 NO Predicted change in Energy=-6.904350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 25 21:23:17 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318849 -0.552262 0.268834 2 1 0 0.280397 -0.485662 1.364172 3 1 0 1.376762 -0.606846 -0.007004 4 1 0 -0.162836 -1.495734 -0.007004 5 6 0 -0.350500 0.607083 -0.358891 6 1 0 0.251934 1.426314 -0.742489 7 1 0 -1.361192 0.494975 -0.742489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098035 0.000000 3 H 1.094645 1.759780 0.000000 4 H 1.094645 1.759780 1.777775 0.000000 5 C 1.478562 2.135666 2.140300 2.140300 0.000000 6 H 2.223064 2.845081 2.437195 3.041602 1.086837 7 H 2.223064 2.845081 3.041602 2.437195 1.086837 6 7 6 H 0.000000 7 H 1.862678 0.000000 Stoichiometry C2H5(2) Framework group CS[SG(C2H),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018374 -0.687580 0.000000 2 1 0 -1.042748 -1.082979 0.000000 3 1 0 0.476008 -1.092193 0.888888 4 1 0 0.476008 -1.092193 -0.888888 5 6 0 -0.018374 0.790982 0.000000 6 1 0 0.155611 1.323477 0.931339 7 1 0 0.155611 1.323477 -0.931339 --------------------------------------------------------------------- Rotational constants (GHZ): 102.3847316 23.0842150 21.3793108 Isotopes: C-12,H-1,H-1,H-1,C-12,H-1,H-1 Leave Link 202 at Tue Jun 25 21:23:18 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 34 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.154. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 53 basis functions 101 primitive gaussians 9 alpha electrons 8 beta electrons nuclear repulsion energy 37.0672985723 Hartrees. Leave Link 301 at Tue Jun 25 21:23:18 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 53 RedAO= T NBF= 34 19 NBsUse= 53 1.00D-04 NBFU= 34 19 Leave Link 302 at Tue Jun 25 21:23:19 2002, MaxMem= 6291456 cpu: 0.8 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 25 21:23:21 2002, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") of initial guess= 0.7540 Leave Link 401 at Tue Jun 25 21:23:23 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 2817823. IEnd= 14669 IEndB= 14669 NGot= 6291456 MDV= 3910938 LenX= 3910938 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.116161614842839D+03 DIIS: error= 3.10D-02 at cycle 1. T= 1515. Gap= 0.374 NK=0 IS= 1 IE= 53 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 T= 1515. Gap= 0.426 NK=0 IS= 1 IE= 53 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=2.1D-13 RMSDP=2.23D-03 MaxDP=4.22D-02 Cycle 2 Pass 0 IDiag 1: E=-0.116169690205668D+03 Delta-E= -0.008075362829 DIIS: error= 7.66D-03 at cycle 2. Coeff: 0.189D+00-0.119D+01 T= 1342. Gap= 0.371 NK=4 IS= 5 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 T= 1342. Gap= 0.428 NK=4 IS= 4 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=7.45D-04 MaxDP=1.26D-02 Cycle 3 Pass 0 IDiag 1: E=-0.116170580053119D+03 Delta-E= -0.000889847451 DIIS: error= 2.23D-03 at cycle 3. Coeff: 0.248D-01 0.245D-01-0.105D+01 T= 1022. Gap= 0.374 NK=4 IS= 5 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 T= 1022. Gap= 0.426 NK=4 IS= 4 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.81D-04 MaxDP=5.89D-03 Cycle 4 Pass 0 IDiag 1: E=-0.116170684100226D+03 Delta-E= -0.000104047107 DIIS: error= 1.10D-03 at cycle 4. Coeff:-0.335D-01 0.275D+00-0.321D+00-0.921D+00 T= 235. Gap= 0.372 NK=4 IS= 5 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 T= 235. Gap= 0.427 NK=4 IS= 4 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.52D-04 MaxDP=3.18D-03 Cycle 5 Pass 0 IDiag 1: E=-0.116170708464313D+03 Delta-E= -0.000024364088 DIIS: error= 1.74D-04 at cycle 5. Coeff:-0.120D-02 0.119D-02 0.618D-01-0.103D-01-0.105D+01 RMSDP=2.92D-05 MaxDP=5.82D-04 Cycle 6 Pass 0 IDiag 1: E=-0.116170709103730D+03 Delta-E= -0.000000639416 DIIS: error= 5.98D-05 at cycle 6. Coeff: 0.250D-02-0.227D-01 0.333D-01 0.759D-01-0.128D+00-0.961D+00 RMSDP=6.49D-06 MaxDP=1.23D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E=-0.116170714700051D+03 Delta-E= -0.000005596322 DIIS: error= 2.78D-05 at cycle 1. RMSDP=6.49D-06 MaxDP=1.23D-04 Cycle 8 Pass 1 IDiag 1: E=-0.116170714706253D+03 Delta-E= -0.000000006201 DIIS: error= 2.02D-05 at cycle 2. Coeff:-0.300D+00-0.700D+00 RMSDP=6.66D-07 MaxDP=1.52D-05 Cycle 9 Pass 1 IDiag 1: E=-0.116170714708112D+03 Delta-E= -0.000000001859 DIIS: error= 8.18D-06 at cycle 3. Coeff: 0.324D+00 0.460D-01-0.137D+01 RMSDP=7.12D-07 MaxDP=1.13D-05 Cycle 10 Pass 1 IDiag 1: E=-0.116170714708953D+03 Delta-E= -0.000000000841 DIIS: error= 1.26D-06 at cycle 4. Coeff:-0.191D-01 0.451D-01 0.195D+00-0.122D+01 RMSDP=1.80D-07 MaxDP=3.06D-06 Cycle 11 Pass 1 IDiag 1: E=-0.116170714708990D+03 Delta-E= -0.000000000038 DIIS: error= 3.11D-07 at cycle 5. Coeff:-0.252D-01 0.134D-02 0.127D+00-0.192D+00-0.910D+00 RMSDP=3.45D-08 MaxDP=4.22D-07 Cycle 12 Pass 1 IDiag 1: E=-0.116170714708992D+03 Delta-E= -0.000000000002 DIIS: error= 1.15D-07 at cycle 6. Coeff:-0.486D-03-0.507D-02-0.816D-02 0.114D+00-0.550D-01-0.105D+01 RMSDP=1.42D-08 MaxDP=2.34D-07 Cycle 13 Pass 1 IDiag 1: E=-0.116170714708993D+03 Delta-E= 0.000000000000 DIIS: error= 4.47D-08 at cycle 7. Coeff: 0.359D-02-0.105D-02-0.203D-01 0.520D-01 0.121D+00-0.263D+00 Coeff:-0.892D+00 RMSDP=4.79D-09 MaxDP=8.40D-08 SCF Done: E(UB+HF-LYP) = -79.1034161367 A.U. after 13 cycles Convg = 0.4791D-08 -V/T = 2.0071 S**2 = 0.7551 KE= 7.854479555596D+01 PE=-2.567829026108D+02 EE= 6.206739234586D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Leave Link 502 at Tue Jun 25 21:24:34 2002, MaxMem= 6291456 cpu: 30.2 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 25 21:24:37 2002, MaxMem= 6291456 cpu: 0.9 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 25 21:24:41 2002, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 25 21:24:53 2002, MaxMem= 6291456 cpu: 12.0 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001262902 -0.002187407 0.002690791 2 1 0.000726153 -0.001257733 0.002227058 3 1 0.000132716 -0.000877691 0.000572827 4 1 0.000693745 -0.000553780 0.000572827 5 6 0.000199773 -0.000346020 -0.010003538 6 1 -0.003158362 0.001658273 0.001970018 7 1 0.000143073 0.003564359 0.001970017 ------------------------------------------------------------------- Cartesian Forces: Max 0.010003538 RMS 0.002728716 Leave Link 716 at Tue Jun 25 21:24:57 2002, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007672943 RMS 0.002435905 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 Trust test= 9.63D-01 RLast= 6.12D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00237 0.01634 0.06726 0.06921 0.14879 Eigenvalues --- 0.16000 0.16000 0.16007 0.17836 0.29617 Eigenvalues --- 0.36160 0.37230 0.37230 0.37284 0.38503 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.33368151D-03. Quartic linear search produced a step of 0.35575. Iteration 1 RMS(Cart)= 0.04725367 RMS(Int)= 0.01053287 Iteration 2 RMS(Cart)= 0.00448774 RMS(Int)= 0.00956217 Iteration 3 RMS(Cart)= 0.00001771 RMS(Int)= 0.00956215 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00956215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07499 0.00212 0.00877 -0.00513 0.00365 2.07863 R2 2.06858 0.00003 0.00788 -0.01112 -0.00323 2.06535 R3 2.06858 0.00003 0.00788 -0.01112 -0.00323 2.06535 R4 2.79408 0.00767 -0.03546 0.04591 0.01046 2.80453 R5 2.05382 -0.00120 0.00259 -0.01549 -0.01290 2.04092 R6 2.05382 -0.00120 0.00259 -0.01549 -0.01290 2.04092 A1 1.86318 -0.00136 -0.00998 -0.00151 -0.01155 1.85163 A2 1.86318 -0.00136 -0.00998 -0.00151 -0.01155 1.85163 A3 1.93917 0.00189 0.00246 0.00730 0.00969 1.94886 A4 1.89525 -0.00112 -0.00387 -0.00883 -0.01300 1.88225 A5 1.94941 0.00085 0.01005 0.00198 0.01182 1.96122 A6 1.94941 0.00085 0.01005 0.00198 0.01182 1.96122 A7 2.08283 0.00254 0.02679 0.01418 0.01571 2.09854 A8 2.08283 0.00254 0.02679 0.01418 0.01571 2.09854 A9 2.05855 -0.00353 0.03950 0.01062 0.02478 2.08333 D1 1.75548 -0.00196 -0.08408 -0.05975 -0.14441 1.61107 D2 -1.75548 0.00196 0.08408 0.05975 0.14441 -1.61107 D3 -0.32289 -0.00207 -0.07974 -0.06404 -0.14427 -0.46717 D4 2.44933 0.00184 0.08842 0.05545 0.14455 2.59388 D5 -2.44933 -0.00184 -0.08842 -0.05545 -0.14455 -2.59388 D6 0.32289 0.00207 0.07974 0.06404 0.14427 0.46717 Item Value Threshold Converged? Maximum Force 0.007673 0.000450 NO RMS Force 0.002436 0.000300 NO Maximum Displacement 0.129453 0.001800 NO RMS Displacement 0.045804 0.001200 NO Predicted change in Energy=-1.110879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 25 21:25:00 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310752 -0.538238 0.294578 2 1 0 0.256060 -0.443508 1.389091 3 1 0 1.373328 -0.612009 0.049638 4 1 0 -0.156648 -1.495341 0.049638 5 6 0 -0.348237 0.603163 -0.387679 6 1 0 0.226307 1.472651 -0.671065 7 1 0 -1.388508 0.540337 -0.671065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099965 0.000000 3 H 1.092934 1.752374 0.000000 4 H 1.092934 1.752374 1.766665 0.000000 5 C 1.484095 2.148861 2.152132 2.152132 0.000000 6 H 2.232325 2.813680 2.486137 3.078157 1.080008 7 H 2.232325 2.813680 3.078157 2.486137 1.080008 6 7 6 H 0.000000 7 H 1.864628 0.000000 Stoichiometry C2H5(2) Framework group CS[SG(C2H),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002065 -0.689563 0.000000 2 1 0 -1.024353 -1.095583 0.000000 3 1 0 0.489067 -1.105517 0.883332 4 1 0 0.489067 -1.105517 -0.883332 5 6 0 -0.002065 0.794532 0.000000 6 1 0 0.035500 1.338404 0.932314 7 1 0 0.035500 1.338404 -0.932314 --------------------------------------------------------------------- Rotational constants (GHZ): 103.8576168 22.8740600 21.1655129 Isotopes: C-12,H-1,H-1,H-1,C-12,H-1,H-1 Leave Link 202 at Tue Jun 25 21:25:00 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 34 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.154. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 53 basis functions 101 primitive gaussians 9 alpha electrons 8 beta electrons nuclear repulsion energy 37.0185064873 Hartrees. Leave Link 301 at Tue Jun 25 21:25:00 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 53 RedAO= T NBF= 34 19 NBsUse= 53 1.00D-04 NBFU= 34 19 Leave Link 302 at Tue Jun 25 21:25:01 2002, MaxMem= 6291456 cpu: 0.8 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 25 21:25:03 2002, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") of initial guess= 0.7552 Leave Link 401 at Tue Jun 25 21:25:05 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 2817823. IEnd= 14669 IEndB= 14669 NGot= 6291456 MDV= 3910938 LenX= 3910938 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.116120211339682D+03 DIIS: error= 1.87D-02 at cycle 1. T= 1213. Gap= 0.371 NK=0 IS= 1 IE= 53 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 T= 1213. Gap= 0.431 NK=0 IS= 1 IE= 53 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.28D-03 MaxDP=2.59D-02 Cycle 2 Pass 0 IDiag 1: E=-0.116122742210692D+03 Delta-E= -0.002530871010 DIIS: error= 4.38D-03 at cycle 2. Coeff: 0.198D+00-0.120D+01 T= 1036. Gap= 0.371 NK=4 IS= 5 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 T= 1036. Gap= 0.432 NK=4 IS= 4 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.56D-04 MaxDP=9.13D-03 Cycle 3 Pass 0 IDiag 1: E=-0.116123040292779D+03 Delta-E= -0.000298082087 DIIS: error= 1.37D-03 at cycle 3. Coeff:-0.200D-01 0.320D+00-0.130D+01 T= 714. Gap= 0.371 NK=4 IS= 5 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 T= 714. Gap= 0.431 NK=4 IS= 4 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.04D-04 MaxDP=4.95D-03 Cycle 4 Pass 0 IDiag 1: E=-0.116123075661305D+03 Delta-E= -0.000035368526 DIIS: error= 4.16D-04 at cycle 4. Coeff:-0.280D-01 0.247D+00-0.445D+00-0.773D+00 RMSDP=5.49D-05 MaxDP=1.25D-03 Cycle 5 Pass 0 IDiag 1: E=-0.116123079091656D+03 Delta-E= -0.000003430351 DIIS: error= 9.07D-05 at cycle 5. Coeff:-0.639D-03-0.405D-02 0.778D-01-0.854D-01-0.988D+00 RMSDP=1.62D-05 MaxDP=3.77D-04 Cycle 6 Pass 0 IDiag 1: E=-0.116123079320775D+03 Delta-E= -0.000000229119 DIIS: error= 2.69D-05 at cycle 6. Coeff: 0.217D-02-0.210D-01 0.472D-01 0.517D-01-0.138D+00-0.942D+00 RMSDP=3.67D-06 MaxDP=8.37D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E=-0.116123091327767D+03 Delta-E= -0.000012006992 DIIS: error= 1.06D-05 at cycle 1. RMSDP=3.67D-06 MaxDP=8.37D-05 Cycle 8 Pass 1 IDiag 1: E=-0.116123091329246D+03 Delta-E= -0.000000001479 DIIS: error= 4.76D-06 at cycle 2. Coeff:-0.206D+00-0.794D+00 RMSDP=3.36D-07 MaxDP=6.45D-06 Cycle 9 Pass 1 IDiag 1: E=-0.116123091329506D+03 Delta-E= -0.000000000259 DIIS: error= 2.95D-06 at cycle 3. Coeff: 0.108D+00-0.211D+00-0.897D+00 RMSDP=1.63D-07 MaxDP=2.78D-06 Cycle 10 Pass 1 IDiag 1: E=-0.116123091329583D+03 Delta-E= -0.000000000077 DIIS: error= 6.42D-07 at cycle 4. Coeff:-0.636D-02 0.110D+00 0.205D+00-0.131D+01 RMSDP=7.37D-08 MaxDP=1.51D-06 Cycle 11 Pass 1 IDiag 1: E=-0.116123091329593D+03 Delta-E= -0.000000000010 DIIS: error= 2.61D-07 at cycle 5. Coeff:-0.145D-01 0.527D-01 0.159D+00-0.302D+00-0.895D+00 RMSDP=2.18D-08 MaxDP=3.79D-07 Cycle 12 Pass 1 IDiag 1: E=-0.116123091329594D+03 Delta-E= -0.000000000001 DIIS: error= 9.21D-08 at cycle 6. Coeff:-0.210D-02-0.522D-03 0.925D-02 0.667D-01-0.183D+00-0.890D+00 RMSDP=5.65D-09 MaxDP=9.58D-08 SCF Done: E(UB+HF-LYP) = -79.1045848423 A.U. after 12 cycles Convg = 0.5647D-08 -V/T = 2.0071 S**2 = 0.7554 KE= 7.854659186735D+01 PE=-2.566869781904D+02 EE= 6.201729499343D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7554, after 0.7500 Leave Link 502 at Tue Jun 25 21:26:05 2002, MaxMem= 6291456 cpu: 27.6 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 25 21:26:07 2002, MaxMem= 6291456 cpu: 0.9 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 25 21:26:11 2002, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 25 21:26:25 2002, MaxMem= 6291456 cpu: 12.4 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012558 -0.000021750 0.002178981 2 1 -0.000153846 0.000266470 0.001453374 3 1 0.001218741 0.000617020 -0.000922163 4 1 -0.001143725 -0.000746951 -0.000922163 5 6 0.003539112 -0.006129918 -0.000883321 6 1 -0.000455860 0.003746896 -0.000452354 7 1 -0.003016979 0.002268233 -0.000452354 ------------------------------------------------------------------- Cartesian Forces: Max 0.006129918 RMS 0.002095042 Leave Link 716 at Tue Jun 25 21:26:29 2002, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002892663 RMS 0.001444166 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 3 4 Trust test= 1.05D+00 RLast= 3.57D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00237 0.00792 0.06594 0.06799 0.14569 Eigenvalues --- 0.16000 0.16000 0.16057 0.17318 0.33142 Eigenvalues --- 0.34879 0.37230 0.37230 0.37290 0.41000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.09863031D-04. Quartic linear search produced a step of 0.63689. Iteration 1 RMS(Cart)= 0.03667541 RMS(Int)= 0.00701281 Iteration 2 RMS(Cart)= 0.00307024 RMS(Int)= 0.00635719 Iteration 3 RMS(Cart)= 0.00000587 RMS(Int)= 0.00635719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00635719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07863 0.00148 0.00232 0.00310 0.00543 2.08406 R2 2.06535 0.00135 -0.00206 0.00452 0.00246 2.06781 R3 2.06535 0.00135 -0.00206 0.00452 0.00246 2.06781 R4 2.80453 0.00070 0.00666 -0.01098 -0.00432 2.80021 R5 2.04092 0.00289 -0.00822 0.01077 0.00255 2.04347 R6 2.04092 0.00289 -0.00822 0.01077 0.00255 2.04347 A1 1.85163 0.00059 -0.00736 0.01026 0.00288 1.85450 A2 1.85163 0.00059 -0.00736 0.01026 0.00288 1.85450 A3 1.94886 0.00030 0.00617 -0.00101 0.00513 1.95399 A4 1.88225 0.00093 -0.00828 0.00789 -0.00046 1.88179 A5 1.96122 -0.00111 0.00753 -0.01236 -0.00489 1.95634 A6 1.96122 -0.00111 0.00753 -0.01236 -0.00489 1.95634 A7 2.09854 0.00149 0.01000 0.00589 -0.00080 2.09773 A8 2.09854 0.00149 0.01000 0.00589 -0.00080 2.09773 A9 2.08333 -0.00286 0.01578 -0.00696 -0.00812 2.07521 D1 1.61107 -0.00080 -0.09198 -0.03468 -0.12583 1.48524 D2 -1.61107 0.00080 0.09198 0.03468 0.12583 -1.48524 D3 -0.46717 -0.00101 -0.09189 -0.03866 -0.12971 -0.59687 D4 2.59388 0.00060 0.09206 0.03070 0.12196 2.71584 D5 -2.59388 -0.00060 -0.09206 -0.03070 -0.12196 -2.71584 D6 0.46717 0.00101 0.09189 0.03866 0.12971 0.59687 Item Value Threshold Converged? Maximum Force 0.002893 0.000450 NO RMS Force 0.001444 0.000300 NO Maximum Displacement 0.103564 0.001800 NO RMS Displacement 0.036464 0.001200 NO Predicted change in Energy=-4.933907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 25 21:26:31 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308023 -0.533510 0.309811 2 1 0 0.236317 -0.409313 1.403284 3 1 0 1.374878 -0.612883 0.079868 4 1 0 -0.156666 -1.497121 0.079869 5 6 0 -0.337291 0.584205 -0.418226 6 1 0 0.212757 1.494002 -0.615836 7 1 0 -1.400223 0.562748 -0.615835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102837 0.000000 3 H 1.094237 1.757610 0.000000 4 H 1.094237 1.757610 1.768475 0.000000 5 C 1.481808 2.152674 2.147707 2.147707 0.000000 6 H 2.230853 2.774889 2.504695 3.093105 1.081357 7 H 2.230853 2.774889 3.093105 2.504695 1.081357 6 7 6 H 0.000000 7 H 1.862508 0.000000 Stoichiometry C2H5(2) Framework group CS[SG(C2H),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011197 -0.688631 0.000000 2 1 0 -1.011658 -1.100964 0.000000 3 1 0 0.507327 -1.100133 0.884238 4 1 0 0.507327 -1.100133 -0.884238 5 6 0 0.011197 0.793177 0.000000 6 1 0 -0.068677 1.336978 0.931254 7 1 0 -0.068677 1.336978 -0.931254 --------------------------------------------------------------------- Rotational constants (GHZ): 103.4650231 22.9165081 21.2196347 Isotopes: C-12,H-1,H-1,H-1,C-12,H-1,H-1 Leave Link 202 at Tue Jun 25 21:26:31 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 34 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.154. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 53 basis functions 101 primitive gaussians 9 alpha electrons 8 beta electrons nuclear repulsion energy 37.0205434741 Hartrees. Leave Link 301 at Tue Jun 25 21:26:31 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 53 RedAO= T NBF= 34 19 NBsUse= 53 1.00D-04 NBFU= 34 19 Leave Link 302 at Tue Jun 25 21:26:32 2002, MaxMem= 6291456 cpu: 0.8 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 25 21:26:35 2002, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") of initial guess= 0.7554 Leave Link 401 at Tue Jun 25 21:26:36 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 2817823. IEnd= 14669 IEndB= 14669 NGot= 6291456 MDV= 3910938 LenX= 3910938 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E=-0.116123358748923D+03 DIIS: error= 1.64D-02 at cycle 1. T= 1133. Gap= 0.371 NK=0 IS= 1 IE= 53 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 T= 1133. Gap= 0.430 NK=0 IS= 1 IE= 53 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.11D-03 MaxDP=2.27D-02 Cycle 2 Pass 0 IDiag 1: E=-0.116125244601378D+03 Delta-E= -0.001885852455 DIIS: error= 3.78D-03 at cycle 2. Coeff: 0.204D+00-0.120D+01 T= 955. Gap= 0.372 NK=4 IS= 5 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 T= 955. Gap= 0.430 NK=4 IS= 4 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.98D-04 MaxDP=8.20D-03 Cycle 3 Pass 0 IDiag 1: E=-0.116125466226282D+03 Delta-E= -0.000221624904 DIIS: error= 1.16D-03 at cycle 3. Coeff:-0.448D-01 0.456D+00-0.141D+01 T= 632. Gap= 0.371 NK=4 IS= 5 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 9.00e < EF 0.00e >EF Err=0.0D+00 T= 632. Gap= 0.430 NK=4 IS= 4 IE= 14 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.87D-04 MaxDP=4.62D-03 Cycle 4 Pass 0 IDiag 1: E=-0.116125492236692D+03 Delta-E= -0.000026010410 DIIS: error= 3.04D-04 at cycle 4. Coeff:-0.276D-01 0.232D+00-0.449D+00-0.756D+00 RMSDP=3.46D-05 MaxDP=7.70D-04 Cycle 5 Pass 0 IDiag 1: E=-0.116125493612282D+03 Delta-E= -0.000001375589 DIIS: error= 8.03D-05 at cycle 5. Coeff: 0.282D-02-0.302D-01 0.124D+00-0.945D-01-0.100D+01 RMSDP=1.27D-05 MaxDP=2.95D-04 Cycle 6 Pass 0 IDiag 1: E=-0.116125493753063D+03 Delta-E= -0.000000140782 DIIS: error= 2.16D-05 at cycle 6. Coeff: 0.268D-02-0.245D-01 0.606D-01 0.391D-01-0.208D+00-0.870D+00 RMSDP=2.47D-06 MaxDP=5.54D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E=-0.116125506570064D+03 Delta-E= -0.000012817000 DIIS: error= 6.83D-06 at cycle 1. RMSDP=2.47D-06 MaxDP=5.54D-05 Cycle 8 Pass 1 IDiag 1: E=-0.116125506571353D+03 Delta-E= -0.000000001289 DIIS: error= 2.47D-06 at cycle 2. Coeff: 0.819D-02-0.101D+01 RMSDP=3.15D-07 MaxDP=4.94D-06 Cycle 9 Pass 1 IDiag 1: E=-0.116125506571448D+03 Delta-E= -0.000000000095 DIIS: error= 1.65D-06 at cycle 3. Coeff: 0.803D-01-0.367D+00-0.713D+00 RMSDP=1.01D-07 MaxDP=1.65D-06 Cycle 10 Pass 1 IDiag 1: E=-0.116125506571478D+03 Delta-E= -0.000000000030 DIIS: error= 3.59D-07 at cycle 4. Coeff:-0.124D-01 0.153D+00 0.103D+00-0.124D+01 RMSDP=5.62D-08 MaxDP=9.40D-07 Cycle 11 Pass 1 IDiag 1: E=-0.116125506571482D+03 Delta-E= -0.000000000004 DIIS: error= 1.30D-07 at cycle 5. Coeff:-0.115D-01 0.744D-01 0.999D-01-0.230D+00-0.933D+00 RMSDP=1.52D-08 MaxDP=1.73D-07 Cycle 12 Pass 1 IDiag 1: E=-0.116125506571483D+03 Delta-E= 0.000000000000 DIIS: error= 4.03D-08 at cycle 6. Coeff: 0.212D-03-0.696D-02-0.436D-02 0.890D-01-0.542D-01-0.102D+01 RMSDP=4.43D-09 MaxDP=5.95D-08 SCF Done: E(UB+HF-LYP) = -79.1049630974 A.U. after 12 cycles Convg = 0.4435D-08 -V/T = 2.0072 S**2 = 0.7553 KE= 7.853983898634D+01 PE=-2.566841315440D+02 EE= 6.201878598622D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7553, after 0.7500 Leave Link 502 at Tue Jun 25 21:27:39 2002, MaxMem= 6291456 cpu: 27.3 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 25 21:27:42 2002, MaxMem= 6291456 cpu: 0.9 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 25 21:27:45 2002, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 25 21:27:59 2002, MaxMem= 6291456 cpu: 12.1 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000991309 -0.001716996 0.001784930 2 1 -0.000205761 0.000356389 -0.000296840 3 1 0.000437597 0.000414511 -0.000368581 4 1 -0.000577776 -0.000171715 -0.000368581 5 6 0.001770259 -0.003066176 0.001119997 6 1 -0.000266784 0.002635298 -0.000935463 7 1 -0.002148844 0.001548689 -0.000935463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003066176 RMS 0.001344199 Leave Link 716 at Tue Jun 25 21:28:03 2002, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002270936 RMS 0.001026666 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 Trust test= 7.67D-01 RLast= 3.09D-01 DXMaxT set to 9.26D-01 Eigenvalues --- 0.00237 0.00578 0.06697 0.06774 0.13779 Eigenvalues --- 0.16000 0.16000 0.16031 0.16301 0.32772 Eigenvalues --- 0.33624 0.37230 0.37230 0.37246 0.39404 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.97155993D-05. Quartic linear search produced a step of 0.10576. Iteration 1 RMS(Cart)= 0.00512413 RMS(Int)= 0.00037182 Iteration 2 RMS(Cart)= 0.00003137 RMS(Int)= 0.00037055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08406 -0.00024 0.00057 -0.00022 0.00036 2.08442 R2 2.06781 0.00047 0.00026 0.00159 0.00186 2.06966 R3 2.06781 0.00047 0.00026 0.00159 0.00186 2.06966 R4 2.80021 0.00149 -0.00046 0.00439 0.00393 2.80414 R5 2.04347 0.00225 0.00027 0.00602 0.00629 2.04975 R6 2.04347 0.00225 0.00027 0.00602 0.00629 2.04975 A1 1.85450 0.00047 0.00030 0.00191 0.00221 1.85672 A2 1.85450 0.00047 0.00030 0.00191 0.00221 1.85672 A3 1.95399 -0.00041 0.00054 -0.00263 -0.00209 1.95190 A4 1.88179 0.00059 -0.00005 0.00333 0.00328 1.88507 A5 1.95634 -0.00050 -0.00052 -0.00198 -0.00250 1.95384 A6 1.95634 -0.00050 -0.00052 -0.00198 -0.00250 1.95384 A7 2.09773 0.00114 -0.00009 0.00772 0.00667 2.10440 A8 2.09773 0.00114 -0.00009 0.00772 0.00667 2.10440 A9 2.07521 -0.00227 -0.00086 -0.01379 -0.01564 2.05958 D1 1.48524 -0.00006 -0.01331 0.00495 -0.00831 1.47693 D2 -1.48524 0.00006 0.01331 -0.00495 0.00831 -1.47693 D3 -0.59687 -0.00003 -0.01372 0.00568 -0.00798 -0.60485 D4 2.71584 0.00008 0.01290 -0.00421 0.00863 2.72447 D5 -2.71584 -0.00008 -0.01290 0.00421 -0.00863 -2.72447 D6 0.59687 0.00003 0.01372 -0.00568 0.00798 0.60485 Item Value Threshold Converged? Maximum Force 0.002271 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.011995 0.001800 NO RMS Displacement 0.005129 0.001200 NO Predicted change in Energy=-4.832985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 25 21:28:06 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304642 -0.527656 0.329896 2 1 0 0.230609 -0.399426 1.422939 3 1 0 1.372566 -0.605178 0.099605 4 1 0 -0.162182 -1.491266 0.099605 5 6 0 -0.340793 0.590270 -0.401935 6 1 0 0.202861 1.508193 -0.597882 7 1 0 -1.407565 0.578413 -0.597882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103027 0.000000 3 H 1.095219 1.760004 0.000000 4 H 1.095219 1.760004 1.772175 0.000000 5 C 1.483887 2.153175 2.148543 2.148543 0.000000 6 H 2.239601 2.779119 2.514167 3.101049 1.084684 7 H 2.239601 2.779119 3.101049 2.514167 1.084684 6 7 6 H 0.000000 7 H 1.859561 0.000000 Stoichiometry C2H5(2) Framework group CS[SG(C2H),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012081 -0.690917 0.000000 2 1 0 -1.011809 -1.101182 0.000000 3 1 0 0.508870 -1.100251 0.886088 4 1 0 0.508870 -1.100251 -0.886088 5 6 0 0.012081 0.792970 0.000000 6 1 0 -0.075453 1.344681 0.929780 7 1 0 -0.075453 1.344681 -0.929780 --------------------------------------------------------------------- Rotational constants (GHZ): 103.3280596 22.8305753 21.1497682 Isotopes: C-12,H-1,H-1,H-1,C-12,H-1,H-1 Leave Link 202 at Tue Jun 25 21:28:06 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 34 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.154. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 53 basis functions 101 primitive gaussians 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.9621714858 Hartrees. Leave Link 301 at Tue Jun 25 21:28:06 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 53 RedAO= T NBF= 34 19 NBsUse= 53 1.00D-04 NBFU= 34 19 Leave Link 302 at Tue Jun 25 21:28:07 2002, MaxMem= 6291456 cpu: 0.8 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 25 21:28:09 2002, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") of initial guess= 0.7554 Leave Link 401 at Tue Jun 25 21:28:11 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 2817823. IEnd= 14669 IEndB= 14669 NGot= 6291456 MDV= 3910938 LenX= 3910938 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.116067174925655D+03 DIIS: error= 1.10D-03 at cycle 1. RMSDP=1.05D-04 MaxDP=1.34D-03 Cycle 2 Pass 1 IDiag 1: E=-0.116067191133749D+03 Delta-E= -0.000016208094 DIIS: error= 2.47D-04 at cycle 2. Coeff: 0.540D-01-0.105D+01 RMSDP=2.82D-05 MaxDP=5.33D-04 Cycle 3 Pass 1 IDiag 1: E=-0.116067192230269D+03 Delta-E= -0.000001096520 DIIS: error= 2.02D-04 at cycle 3. Coeff: 0.668D-01-0.371D+00-0.696D+00 RMSDP=1.02D-05 MaxDP=1.72D-04 Cycle 4 Pass 1 IDiag 1: E=-0.116067192532070D+03 Delta-E= -0.000000301801 DIIS: error= 5.14D-05 at cycle 4. Coeff:-0.127D-01 0.170D+00 0.873D-01-0.124D+01 RMSDP=7.26D-06 MaxDP=1.78D-04 Cycle 5 Pass 1 IDiag 1: E=-0.116067192581061D+03 Delta-E= -0.000000048991 DIIS: error= 1.24D-05 at cycle 5. Coeff:-0.524D-02 0.315D-01 0.522D-01 0.178D-02-0.108D+01 RMSDP=1.97D-06 MaxDP=4.82D-05 Cycle 6 Pass 1 IDiag 1: E=-0.116067192584081D+03 Delta-E= -0.000000003020 DIIS: error= 2.65D-06 at cycle 6. Coeff: 0.395D-03-0.876D-02-0.131D-02 0.821D-01-0.824D-01-0.990D+00 RMSDP=4.14D-07 MaxDP=9.48D-06 Cycle 7 Pass 1 IDiag 1: E=-0.116067192584225D+03 Delta-E= -0.000000000143 DIIS: error= 1.93D-06 at cycle 7. Coeff: 0.624D-03-0.601D-02-0.490D-02 0.293D-01 0.710D-01-0.367D+00 Coeff:-0.723D+00 RMSDP=9.03D-08 MaxDP=1.40D-06 Cycle 8 Pass 1 IDiag 1: E=-0.116067192584244D+03 Delta-E= -0.000000000019 DIIS: error= 2.85D-07 at cycle 8. Coeff:-0.542D-04 0.938D-03 0.490D-03-0.760D-02-0.207D-03 0.100D+00 Coeff: 0.638D-01-0.116D+01 RMSDP=2.59D-08 MaxDP=3.44D-07 Cycle 9 Pass 1 IDiag 1: E=-0.116067192584245D+03 Delta-E= -0.000000000001 DIIS: error= 8.00D-08 at cycle 9. Coeff:-0.497D-04 0.422D-03 0.327D-03-0.169D-02-0.615D-02 0.207D-01 Coeff: 0.586D-01 0.109D+00-0.118D+01 RMSDP=1.01D-08 MaxDP=1.33D-07 Cycle 10 Pass 1 IDiag 1: E=-0.116067192584245D+03 Delta-E= 0.000000000000 DIIS: error= 2.91D-08 at cycle 10. Coeff: 0.932D-05-0.136D-03-0.870D-04 0.105D-02 0.433D-03-0.140D-01 Coeff:-0.114D-01 0.154D+00 0.584D-01-0.119D+01 RMSDP=4.33D-09 MaxDP=6.05D-08 SCF Done: E(UB+HF-LYP) = -79.1050210984 A.U. after 10 cycles Convg = 0.4329D-08 -V/T = 2.0074 S**2 = 0.7554 KE= 7.852371775143D+01 PE=-2.565550860672D+02 EE= 6.196417573148D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7554, after 0.7500 Leave Link 502 at Tue Jun 25 21:29:15 2002, MaxMem= 6291456 cpu: 32.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 25 21:29:17 2002, MaxMem= 6291456 cpu: 0.9 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 25 21:29:21 2002, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 25 21:29:34 2002, MaxMem= 6291456 cpu: 12.1 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000402333 -0.000696860 0.000797476 2 1 -0.000090604 0.000156931 -0.000527196 3 1 -0.000317105 0.000222062 -0.000134925 4 1 -0.000033759 0.000385652 -0.000134925 5 6 0.000471775 -0.000817137 0.000342082 6 1 -0.000429496 0.000251598 -0.000171256 7 1 -0.000003142 0.000497754 -0.000171256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817137 RMS 0.000407774 Leave Link 716 at Tue Jun 25 21:29:39 2002, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000713566 RMS 0.000279667 Search for a local minimum. Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 6 Trust test= 1.20D+00 RLast= 2.98D-02 DXMaxT set to 9.26D-01 Eigenvalues --- 0.00237 0.00566 0.06725 0.06802 0.11444 Eigenvalues --- 0.14297 0.16000 0.16000 0.16200 0.32895 Eigenvalues --- 0.36571 0.37230 0.37230 0.37420 0.40299 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.60524514D-06. Quartic linear search produced a step of 0.25625. Iteration 1 RMS(Cart)= 0.00259574 RMS(Int)= 0.00001611 Iteration 2 RMS(Cart)= 0.00001218 RMS(Int)= 0.00001093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08442 -0.00050 0.00009 -0.00199 -0.00190 2.08252 R2 2.06966 -0.00030 0.00048 -0.00159 -0.00112 2.06855 R3 2.06966 -0.00030 0.00048 -0.00159 -0.00112 2.06855 R4 2.80414 -0.00007 0.00101 -0.00085 0.00015 2.80429 R5 2.04975 0.00003 0.00161 -0.00125 0.00036 2.05011 R6 2.04975 0.00003 0.00161 -0.00125 0.00036 2.05011 A1 1.85672 0.00028 0.00057 0.00234 0.00290 1.85962 A2 1.85672 0.00028 0.00057 0.00234 0.00290 1.85962 A3 1.95190 -0.00021 -0.00054 -0.00132 -0.00186 1.95004 A4 1.88507 0.00027 0.00084 0.00127 0.00210 1.88717 A5 1.95384 -0.00028 -0.00064 -0.00207 -0.00271 1.95113 A6 1.95384 -0.00028 -0.00064 -0.00207 -0.00271 1.95113 A7 2.10440 0.00036 0.00171 0.00089 0.00257 2.10697 A8 2.10440 0.00036 0.00171 0.00089 0.00257 2.10697 A9 2.05958 -0.00071 -0.00401 -0.00325 -0.00728 2.05230 D1 1.47693 -0.00002 -0.00213 -0.00478 -0.00690 1.47003 D2 -1.47693 0.00002 0.00213 0.00478 0.00690 -1.47003 D3 -0.60485 -0.00004 -0.00205 -0.00544 -0.00748 -0.61234 D4 2.72447 -0.00001 0.00221 0.00411 0.00632 2.73080 D5 -2.72447 0.00001 -0.00221 -0.00411 -0.00632 -2.73080 D6 0.60485 0.00004 0.00205 0.00544 0.00748 0.61234 Item Value Threshold Converged? Maximum Force 0.000714 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.005391 0.001800 NO RMS Displacement 0.002598 0.001200 NO Predicted change in Energy=-6.824817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 25 21:29:41 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304434 -0.527295 0.330976 2 1 0 0.228337 -0.395491 1.422438 3 1 0 1.371665 -0.603224 0.099759 4 1 0 -0.163425 -1.489509 0.099759 5 6 0 -0.340286 0.589393 -0.403534 6 1 0 0.199302 1.510601 -0.596322 7 1 0 -1.407871 0.582699 -0.596322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102022 0.000000 3 H 1.094627 1.760634 0.000000 4 H 1.094627 1.760634 1.772569 0.000000 5 C 1.483968 2.151164 2.146256 2.146256 0.000000 6 H 2.241418 2.776585 2.515397 3.101090 1.084872 7 H 2.241418 2.776585 3.101090 2.515397 1.084872 6 7 6 H 0.000000 7 H 1.855803 0.000000 Stoichiometry C2H5(2) Framework group CS[SG(C2H),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012718 -0.691732 0.000000 2 1 0 -1.010998 -1.099724 0.000000 3 1 0 0.510294 -1.098090 0.886285 4 1 0 0.510294 -1.098090 -0.886285 5 6 0 0.012718 0.792236 0.000000 6 1 0 -0.081105 1.346441 0.927901 7 1 0 -0.081105 1.346441 -0.927901 --------------------------------------------------------------------- Rotational constants (GHZ): 103.3994678 22.8305410 21.1579602 Isotopes: C-12,H-1,H-1,H-1,C-12,H-1,H-1 Leave Link 202 at Tue Jun 25 21:29:41 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 34 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.154. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 53 basis functions 101 primitive gaussians 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.9688765690 Hartrees. Leave Link 301 at Tue Jun 25 21:29:41 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 53 RedAO= T NBF= 34 19 NBsUse= 53 1.00D-04 NBFU= 34 19 Leave Link 302 at Tue Jun 25 21:29:42 2002, MaxMem= 6291456 cpu: 0.8 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 25 21:29:44 2002, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") of initial guess= 0.7554 Leave Link 401 at Tue Jun 25 21:29:46 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 2817823. IEnd= 14669 IEndB= 14669 NGot= 6291456 MDV= 3910938 LenX= 3910938 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.116073896007834D+03 DIIS: error= 8.49D-04 at cycle 1. RMSDP=6.58D-05 MaxDP=1.16D-03 Cycle 2 Pass 1 IDiag 1: E=-0.116073902921287D+03 Delta-E= -0.000006913453 DIIS: error= 1.99D-04 at cycle 2. Coeff: 0.131D+00-0.113D+01 RMSDP=2.06D-05 MaxDP=3.89D-04 Cycle 3 Pass 1 IDiag 1: E=-0.116073903543096D+03 Delta-E= -0.000000621810 DIIS: error= 9.49D-05 at cycle 3. Coeff: 0.827D-01-0.378D+00-0.705D+00 RMSDP=6.72D-06 MaxDP=1.32D-04 Cycle 4 Pass 1 IDiag 1: E=-0.116073903659020D+03 Delta-E= -0.000000115923 DIIS: error= 3.85D-05 at cycle 4. Coeff:-0.312D-01 0.267D+00 0.518D-01-0.129D+01 RMSDP=6.28D-06 MaxDP=1.56D-04 Cycle 5 Pass 1 IDiag 1: E=-0.116073903688732D+03 Delta-E= -0.000000029712 DIIS: error= 5.62D-06 at cycle 5. Coeff:-0.254D-02 0.118D-01 0.292D-01 0.219D-01-0.106D+01 RMSDP=9.79D-07 MaxDP=2.33D-05 Cycle 6 Pass 1 IDiag 1: E=-0.116073903689452D+03 Delta-E= -0.000000000721 DIIS: error= 2.36D-06 at cycle 6. Coeff: 0.256D-02-0.250D-01 0.377D-02 0.140D+00-0.324D+00-0.797D+00 RMSDP=2.33D-07 MaxDP=4.73D-06 Cycle 7 Pass 1 IDiag 1: E=-0.116073903689527D+03 Delta-E= -0.000000000075 DIIS: error= 6.21D-07 at cycle 7. Coeff: 0.554D-03-0.457D-02-0.101D-02 0.186D-01 0.321D-01-0.130D+00 Coeff:-0.916D+00 RMSDP=4.68D-08 MaxDP=5.97D-07 Cycle 8 Pass 1 IDiag 1: E=-0.116073903689532D+03 Delta-E= -0.000000000005 DIIS: error= 1.44D-07 at cycle 8. Coeff:-0.248D-03 0.246D-02-0.245D-03-0.131D-01 0.222D-01 0.790D-01 Coeff: 0.119D+00-0.121D+01 RMSDP=1.94D-08 MaxDP=2.53D-07 Cycle 9 Pass 1 IDiag 1: E=-0.116073903689532D+03 Delta-E= -0.000000000001 DIIS: error= 4.92D-08 at cycle 9. Coeff:-0.282D-04 0.153D-03 0.901D-04-0.193D-03-0.621D-02 0.313D-02 Coeff: 0.784D-01 0.171D+00-0.125D+01 RMSDP=7.76D-09 MaxDP=9.73D-08 SCF Done: E(UB+HF-LYP) = -79.1050271205 A.U. after 9 cycles Convg = 0.7763D-08 -V/T = 2.0074 S**2 = 0.7553 KE= 7.852629124030D+01 PE=-2.565702195428D+02 EE= 6.197002461294D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7553, after 0.7500 Leave Link 502 at Tue Jun 25 21:30:44 2002, MaxMem= 6291456 cpu: 28.7 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 25 21:30:46 2002, MaxMem= 6291456 cpu: 0.9 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 25 21:30:50 2002, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 25 21:31:03 2002, MaxMem= 6291456 cpu: 12.0 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044449 0.000076988 -0.000094550 2 1 0.000007410 -0.000012835 0.000057136 3 1 0.000053503 -0.000029815 0.000009030 4 1 -0.000000931 -0.000061243 0.000009030 5 6 -0.000005466 0.000009468 0.000136606 6 1 -0.000005139 0.000008657 -0.000058626 7 1 -0.000004928 0.000008779 -0.000058626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136606 RMS 0.000050639 Leave Link 716 at Tue Jun 25 21:31:08 2002, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053321 RMS 0.000032744 Search for a local minimum. Step number 7 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 6 7 Trust test= 8.82D-01 RLast= 2.00D-02 DXMaxT set to 9.26D-01 Eigenvalues --- 0.00237 0.00642 0.06751 0.06825 0.10176 Eigenvalues --- 0.14623 0.16000 0.16000 0.16250 0.32945 Eigenvalues --- 0.36700 0.37230 0.37230 0.37392 0.40300 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.80848200D-07. Quartic linear search produced a step of -0.09216. Iteration 1 RMS(Cart)= 0.00144708 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08252 0.00005 0.00018 0.00007 0.00024 2.08276 R2 2.06855 0.00005 0.00010 0.00013 0.00023 2.06878 R3 2.06855 0.00005 0.00010 0.00013 0.00023 2.06878 R4 2.80429 0.00002 -0.00001 -0.00006 -0.00008 2.80422 R5 2.05011 0.00002 -0.00003 0.00013 0.00010 2.05021 R6 2.05011 0.00002 -0.00003 0.00013 0.00010 2.05021 A1 1.85962 -0.00003 -0.00027 -0.00003 -0.00030 1.85932 A2 1.85962 -0.00003 -0.00027 -0.00003 -0.00030 1.85932 A3 1.95004 0.00002 0.00017 0.00008 0.00025 1.95029 A4 1.88717 -0.00003 -0.00019 -0.00003 -0.00022 1.88695 A5 1.95113 0.00003 0.00025 0.00000 0.00025 1.95138 A6 1.95113 0.00003 0.00025 0.00000 0.00025 1.95138 A7 2.10697 0.00003 -0.00024 0.00104 0.00080 2.10777 A8 2.10697 0.00003 -0.00024 0.00104 0.00080 2.10777 A9 2.05230 -0.00004 0.00067 -0.00073 -0.00007 2.05222 D1 1.47003 0.00003 0.00064 0.00394 0.00458 1.47460 D2 -1.47003 -0.00003 -0.00064 -0.00394 -0.00458 -1.47460 D3 -0.61234 0.00003 0.00069 0.00392 0.00461 -0.60772 D4 2.73080 -0.00003 -0.00058 -0.00396 -0.00454 2.72626 D5 -2.73080 0.00003 0.00058 0.00396 0.00454 -2.72626 D6 0.61234 -0.00003 -0.00069 -0.00392 -0.00461 0.60772 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003838 0.001800 NO RMS Displacement 0.001446 0.001200 NO Predicted change in Energy=-4.538568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 25 21:31:10 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303582 -0.525819 0.331731 2 1 0 0.228296 -0.395420 1.423547 3 1 0 1.370819 -0.601698 0.099937 4 1 0 -0.164323 -1.488013 0.099937 5 6 0 -0.341579 0.591632 -0.401148 6 1 0 0.198633 1.511808 -0.597383 7 1 0 -1.408582 0.583882 -0.597382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102149 0.000000 3 H 1.094751 1.760640 0.000000 4 H 1.094751 1.760640 1.772629 0.000000 5 C 1.483928 2.151404 2.146492 2.146492 0.000000 6 H 2.241917 2.778948 2.515389 3.101116 1.084925 7 H 2.241917 2.778948 3.101116 2.515389 1.084925 6 7 6 H 0.000000 7 H 1.855852 0.000000 Stoichiometry C2H5(2) Framework group CS[SG(C2H),X(H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012218 -0.691750 0.000000 2 1 0 -1.011514 -1.100047 0.000000 3 1 0 0.509767 -1.098410 0.886315 4 1 0 0.509767 -1.098410 -0.886315 5 6 0 0.012218 0.792177 0.000000 6 1 0 -0.077320 1.347153 0.927926 7 1 0 -0.077320 1.347153 -0.927926 --------------------------------------------------------------------- Rotational constants (GHZ): 103.4211463 22.8266976 21.1533986 Isotopes: C-12,H-1,H-1,H-1,C-12,H-1,H-1 Leave Link 202 at Tue Jun 25 21:31:10 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 34 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.154. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 53 basis functions 101 primitive gaussians 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.9664818766 Hartrees. Leave Link 301 at Tue Jun 25 21:31:10 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 53 RedAO= T NBF= 34 19 NBsUse= 53 1.00D-04 NBFU= 34 19 Leave Link 302 at Tue Jun 25 21:31:11 2002, MaxMem= 6291456 cpu: 0.8 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 25 21:31:13 2002, MaxMem= 6291456 cpu: 0.3 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") of initial guess= 0.7553 Leave Link 401 at Tue Jun 25 21:31:15 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.5000 ScaDFX= 0.5000 0.5000 1.0000 1.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral symmetry usage will be decided dynamically. Keep R1 and R2 integrals in memory in canonical form, NReq= 2817823. IEnd= 14669 IEndB= 14669 NGot= 6291456 MDV= 3910938 LenX= 3910938 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E=-0.116071506586755D+03 DIIS: error= 5.95D-04 at cycle 1. RMSDP=4.02D-05 MaxDP=8.15D-04 Cycle 2 Pass 1 IDiag 1: E=-0.116071509082237D+03 Delta-E= -0.000002495482 DIIS: error= 1.38D-04 at cycle 2. Coeff: 0.203D+00-0.120D+01 RMSDP=1.42D-05 MaxDP=2.88D-04 Cycle 3 Pass 1 IDiag 1: E=-0.116071509372850D+03 Delta-E= -0.000000290613 DIIS: error= 4.28D-05 at cycle 3. Coeff:-0.416D-01 0.437D+00-0.140D+01 RMSDP=6.57D-06 MaxDP=1.60D-04 Cycle 4 Pass 1 IDiag 1: E=-0.116071509406739D+03 Delta-E= -0.000000033890 DIIS: error= 1.40D-05 at cycle 4. Coeff:-0.294D-01 0.248D+00-0.485D+00-0.734D+00 RMSDP=1.31D-06 MaxDP=2.90D-05 Cycle 5 Pass 1 IDiag 1: E=-0.116071509409134D+03 Delta-E= -0.000000002394 DIIS: error= 2.97D-06 at cycle 5. Coeff: 0.300D-02-0.317D-01 0.127D+00-0.694D-01-0.103D+01 RMSDP=4.78D-07 MaxDP=1.11D-05 Cycle 6 Pass 1 IDiag 1: E=-0.116071509409327D+03 Delta-E= -0.000000000194 DIIS: error= 7.43D-07 at cycle 6. Coeff: 0.248D-02-0.228D-01 0.552D-01 0.394D-01-0.170D+00-0.904D+00 RMSDP=8.85D-08 MaxDP=1.99D-06 Cycle 7 Pass 1 IDiag 1: E=-0.116071509409336D+03 Delta-E= -0.000000000009 DIIS: error= 1.50D-07 at cycle 7. Coeff:-0.269D-03 0.294D-02-0.952D-02 0.765D-03 0.621D-01 0.550D-01 Coeff:-0.111D+01 RMSDP=1.61D-08 MaxDP=2.22D-07 Cycle 8 Pass 1 IDiag 1: E=-0.116071509409337D+03 Delta-E= -0.000000000001 DIIS: error= 5.25D-08 at cycle 8. Coeff:-0.149D-03 0.138D-02-0.339D-02-0.238D-02 0.939D-02 0.541D-01 Coeff: 0.504D-01-0.111D+01 RMSDP=6.56D-09 MaxDP=1.14D-07 SCF Done: E(UB+HF-LYP) = -79.1050275328 A.U. after 8 cycles Convg = 0.6562D-08 -V/T = 2.0074 S**2 = 0.7554 KE= 7.852551904695D+01 PE=-2.565649276011D+02 EE= 6.196789914480D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7554, after 0.7500 Leave Link 502 at Tue Jun 25 21:32:04 2002, MaxMem= 6291456 cpu: 25.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Jun 25 21:32:06 2002, MaxMem= 6291456 cpu: 0.9 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jun 25 21:32:10 2002, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Tue Jun 25 21:32:23 2002, MaxMem= 6291456 cpu: 12.0 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001372 -0.000002376 0.000024823 2 1 0.000002722 -0.000004714 -0.000024444 3 1 -0.000026676 0.000000334 0.000005414 4 1 0.000013048 0.000023269 0.000005414 5 6 -0.000022397 0.000038793 -0.000045723 6 1 -0.000012102 -0.000043858 0.000017257 7 1 0.000044033 -0.000011448 0.000017257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045723 RMS 0.000023468 Leave Link 716 at Tue Jun 25 21:32:27 2002, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046164 RMS 0.000018717 Search for a local minimum. Step number 8 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 5 6 7 8 Trust test= 9.08D-01 RLast= 1.13D-02 DXMaxT set to 9.26D-01 Eigenvalues --- 0.00237 0.00694 0.06740 0.06823 0.10782 Eigenvalues --- 0.14757 0.16000 0.16000 0.16319 0.33182 Eigenvalues --- 0.36905 0.37230 0.37230 0.37432 0.41193 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.48714216D-08. Quartic linear search produced a step of -0.12205. Iteration 1 RMS(Cart)= 0.00013868 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08276 -0.00003 -0.00003 -0.00004 -0.00007 2.08269 R2 2.06878 -0.00003 -0.00003 -0.00004 -0.00007 2.06871 R3 2.06878 -0.00003 -0.00003 -0.00004 -0.00007 2.06871 R4 2.80422 -0.00001 0.00001 -0.00001 -0.00001 2.80421 R5 2.05021 -0.00005 -0.00001 -0.00010 -0.00011 2.05010 R6 2.05021 -0.00005 -0.00001 -0.00010 -0.00011 2.05010 A1 1.85932 0.00000 0.00004 -0.00002 0.00001 1.85934 A2 1.85932 0.00000 0.00004 -0.00002 0.00001 1.85934 A3 1.95029 0.00001 -0.00003 0.00008 0.00004 1.95034 A4 1.88695 0.00000 0.00003 -0.00006 -0.00004 1.88692 A5 1.95138 0.00000 -0.00003 0.00001 -0.00002 1.95136 A6 1.95138 0.00000 -0.00003 0.00001 -0.00002 1.95136 A7 2.10777 -0.00001 -0.00010 -0.00005 -0.00014 2.10762 A8 2.10777 -0.00001 -0.00010 -0.00005 -0.00014 2.10762 A9 2.05222 0.00002 0.00001 0.00015 0.00016 2.05238 D1 1.47460 0.00000 -0.00056 0.00016 -0.00039 1.47421 D2 -1.47460 0.00000 0.00056 -0.00016 0.00039 -1.47421 D3 -0.60772 -0.00001 -0.00056 0.00013 -0.00043 -0.60815 D4 2.72626 0.00000 0.00055 -0.00020 0.00036 2.72662 D5 -2.72626 0.00000 -0.00055 0.00020 -0.00036 -2.72662 D6 0.60772 0.00001 0.00056 -0.00013 0.00043 0.60815 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000362 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.524957D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.1021 -DE/DX = 0. ! ! R2 R(1,3) 1.0948 -DE/DX = 0. ! ! R3 R(1,4) 1.0948 -DE/DX = 0. ! ! R4 R(1,5) 1.4839 -DE/DX = 0. ! ! R5 R(5,6) 1.0849 -DE/DX = 0. ! ! R6 R(5,7) 1.0849 -DE/DX = 0. ! ! A1 A(2,1,3) 106.5313 -DE/DX = 0. ! ! A2 A(2,1,4) 106.5313 -DE/DX = 0. ! ! A3 A(2,1,5) 111.7437 -DE/DX = 0. ! ! A4 A(3,1,4) 108.1144 -DE/DX = 0. ! ! A5 A(3,1,5) 111.8059 -DE/DX = 0. ! ! A6 A(4,1,5) 111.8059 -DE/DX = 0. ! ! A7 A(1,5,6) 120.7661 -DE/DX = 0. ! ! A8 A(1,5,7) 120.7661 -DE/DX = 0. ! ! A9 A(6,5,7) 117.5837 -DE/DX = 0. ! ! D1 D(2,1,5,6) 84.4884 -DE/DX = 0. ! ! D2 D(2,1,5,7) -84.4884 -DE/DX = 0. ! ! D3 D(3,1,5,6) -34.82 -DE/DX = 0. ! ! D4 D(3,1,5,7) 156.2031 -DE/DX = 0. ! ! D5 D(4,1,5,6) -156.2031 -DE/DX = 0. ! ! D6 D(4,1,5,7) 34.82 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jun 25 21:32:30 2002, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303767 -0.526139 0.331016 2 1