Entering Gaussian System, Link 0=g98 Input=C2H4F.com Output=C2H4.log Initial command: /uufs/icebox/sys/gaussian/g98/l1.exe /scratch/local/Gau-14632.inp -scrdir=/scratch/local/ Entering Link 1 = /uufs/icebox/sys/gaussian/g98/l1.exe PID= 14633. 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 18-Jun-2003 ********************************************** %chk=C2H4.chk ----------------------------- #p BHandHLYP/cc-pvdz opt freq ----------------------------- 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 Wed Jun 18 16:16:18 2003, MaxMem= 0 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l101.exe) ---- C2H4 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 4 D2 0 H 1 B5 2 A4 5 D3 0 Variables: B1 1.32592 B2 1.09827 B3 1.09826 B4 1.07 B5 2.07887 A1 122.71594 A2 122.71798 A3 120. A4 26.47111 D1 179.99864 D2 -179.99975 D3 180. Leave Link 101 at Wed Jun 18 16:16:18 2003, 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) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 120. estimate D2E/DX2 ! ! A5 A(1,2,6) 120. estimate D2E/DX2 ! ! A6 A(5,2,6) 120. estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9984 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9998 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0002 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jun 18 16:16:18 2003, 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 6 0 0.000000 0.000000 1.325916 3 1 0 0.924038 0.000000 -0.593585 4 1 0 -0.924014 -0.000022 -0.593616 5 1 0 0.926647 0.000026 1.860916 6 1 0 -0.926647 -0.000026 1.860916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.078866 1.070000 2.454503 3.074032 0.000000 6 H 2.078866 1.070000 3.074022 2.454533 1.853294 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655633 -0.000002 -0.000003 2 6 0 -0.670283 -0.000001 0.000000 3 1 0 1.249218 0.924036 0.000014 4 1 0 1.249249 -0.924016 0.000000 5 1 0 -1.205283 0.926646 -0.000006 6 1 0 -1.205283 -0.926648 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 146.4103213 30.4022564 25.1747030 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jun 18 16:16:18 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions 94 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4671347018 Hartrees. Leave Link 301 at Wed Jun 18 16:16:19 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-04 NBFU= 48 Leave Link 302 at Wed Jun 18 16:16:20 2003, MaxMem= 6291456 cpu: 0.8 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jun 18 16:16:20 2003, MaxMem= 6291456 cpu: 0.3 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Projected INDO Guess. Leave Link 401 at Wed Jun 18 16:16:21 2003, MaxMem= 6291456 cpu: 0.5 (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. Closed 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= 2069791. IEnd= 12877 IEndB= 12877 NGot= 6291456 MDV= 4658440 LenX= 4658440 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=-0.111625543229369D+03 DIIS: error= 2.35D-01 at cycle 1. T= 2731. Gap= 0.392 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=5.6D-11 RMSDP=1.09D-02 MaxDP=1.04D-01 Cycle 2 Pass 0 IDiag 1: E=-0.111997900430080D+03 Delta-E= -0.372357200711 DIIS: error= 8.27D-03 at cycle 2. Coeff: 0.256D-01-0.103D+01 T= 2498. Gap= 0.383 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=1.5D-11 RMSDP=1.30D-03 MaxDP=2.18D-02 Cycle 3 Pass 0 IDiag 1: E=-0.112001202339245D+03 Delta-E= -0.003301909165 DIIS: error= 3.08D-03 at cycle 3. Coeff: 0.302D-02-0.100D+00-0.903D+00 T= 2100. Gap= 0.384 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=4.8D-13 RMSDP=3.41D-04 MaxDP=5.78D-03 Cycle 4 Pass 0 IDiag 1: E=-0.112001364319101D+03 Delta-E= -0.000161979856 DIIS: error= 1.50D-03 at cycle 4. Coeff:-0.120D-02 0.641D-01-0.362D+00-0.701D+00 T= 328. Gap= 0.384 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.57D-04 MaxDP=3.71D-03 Cycle 5 Pass 0 IDiag 1: E=-0.112001436697596D+03 Delta-E= -0.000072378495 DIIS: error= 4.24D-04 at cycle 5. Coeff:-0.651D-03 0.313D-01-0.867D-01-0.286D+00-0.658D+00 RMSDP=4.02D-05 MaxDP=8.46D-04 Cycle 6 Pass 0 IDiag 1: E=-0.112001441526481D+03 Delta-E= -0.000004828885 DIIS: error= 1.25D-04 at cycle 6. Coeff:-0.171D-03 0.669D-02-0.891D-03-0.475D-01-0.241D+00-0.717D+00 RMSDP=1.05D-05 MaxDP=1.55D-04 Cycle 7 Pass 0 IDiag 1: E=-0.112001441854063D+03 Delta-E= -0.000000327582 DIIS: error= 9.64D-06 at cycle 7. Coeff: 0.306D-04-0.135D-02 0.330D-02 0.126D-01 0.309D-01-0.140D-01 Coeff:-0.103D+01 RMSDP=1.21D-06 MaxDP=1.51D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E=-0.112001459297154D+03 Delta-E= -0.000017443091 DIIS: error= 3.21D-06 at cycle 1. RMSDP=1.21D-06 MaxDP=1.51D-05 Cycle 9 Pass 1 IDiag 1: E=-0.112001459297483D+03 Delta-E= -0.000000000329 DIIS: error= 1.38D-06 at cycle 2. Coeff:-0.166D+00-0.834D+00 RMSDP=1.58D-07 MaxDP=2.31D-06 Cycle 10 Pass 1 IDiag 1: E=-0.112001459297510D+03 Delta-E= -0.000000000027 DIIS: error= 7.88D-07 at cycle 3. Coeff: 0.764D-01-0.402D+00-0.674D+00 RMSDP=7.23D-08 MaxDP=1.46D-06 Cycle 11 Pass 1 IDiag 1: E=-0.112001459297528D+03 Delta-E= -0.000000000018 DIIS: error= 1.31D-07 at cycle 4. Coeff: 0.346D-01-0.126D+00-0.252D+00-0.656D+00 RMSDP=1.36D-08 MaxDP=3.11D-07 Cycle 12 Pass 1 IDiag 1: E=-0.112001459297528D+03 Delta-E= -0.000000000001 DIIS: error= 3.55D-08 at cycle 5. Coeff:-0.328D-02 0.245D-01 0.450D-01-0.114D+00-0.952D+00 RMSDP=3.33D-09 MaxDP=4.93D-08 SCF Done: E(RB+HF-LYP) = -78.5343245957 A.U. after 12 cycles Convg = 0.3332D-08 -V/T = 2.0072 S**2 = 0.0000 KE= 7.797326544267D+01 PE=-2.484071736711D+02 EE= 5.843244893093D+01 Leave Link 502 at Wed Jun 18 16:16:46 2003, MaxMem= 6291456 cpu: 24.1 (Enter /uufs/icebox/sys/gaussian/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.59593 -10.59118 -0.87240 -0.66494 -0.54195 Alpha occ. eigenvalues -- -0.48812 -0.41650 -0.32028 Alpha virt. eigenvalues -- 0.06299 0.12056 0.14701 0.15508 0.22462 Alpha virt. eigenvalues -- 0.36074 0.46089 0.49026 0.54723 0.56952 Alpha virt. eigenvalues -- 0.63506 0.64873 0.71746 0.77054 0.81214 Alpha virt. eigenvalues -- 0.87299 0.98093 1.09692 1.10285 1.10875 Alpha virt. eigenvalues -- 1.13574 1.42839 1.54961 1.58483 1.64510 Alpha virt. eigenvalues -- 1.67467 1.69924 1.74041 1.79646 1.79869 Alpha virt. eigenvalues -- 2.04001 2.05525 2.18882 2.23634 2.30924 Alpha virt. eigenvalues -- 2.43825 2.49407 2.58723 2.91691 3.17671 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.582630 0.756601 0.393871 0.393874 -0.018483 -0.018486 2 C 0.756601 4.533587 -0.020037 -0.020038 0.394743 0.394745 3 H 0.393871 -0.020037 0.649443 -0.050975 -0.016682 0.009156 4 H 0.393874 -0.020038 -0.050975 0.649441 0.009156 -0.016682 5 H -0.018483 0.394743 -0.016682 0.009156 0.651478 -0.049790 6 H -0.018486 0.394745 0.009156 -0.016682 -0.049790 0.651478 Total atomic charges: 1 1 C -0.090006 2 C -0.039600 3 H 0.035224 4 H 0.035224 5 H 0.029579 6 H 0.029579 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019558 2 C 0.019558 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 82.0730 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0074 Y= 0.0000 Z= 0.0000 Tot= 0.0074 Quadrupole moment (Debye-Ang): XX= -12.1926 YY= -12.2297 ZZ= -15.2353 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.1508 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.1197 XXY= -0.0001 XXZ= 0.0000 XZZ= -0.0579 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -67.2281 YYYY= -26.6129 ZZZZ= -16.7575 XXXY= -0.0002 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3800 XXZZ= -14.7294 YYZZ= -7.8620 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.346713470182D+01 E-N=-2.484071744432D+02 KE= 7.797326544267D+01 Leave Link 601 at Wed Jun 18 16:16:47 2003, 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 Wed Jun 18 16:16:48 2003, 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 Wed Jun 18 16:16:48 2003, 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). 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. Leave Link 703 at Wed Jun 18 16:17:03 2003, MaxMem= 6291456 cpu: 14.4 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) Dipole = 2.89436509D-03 5.69005495D-08 5.86549165D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005171 -0.000001856 -0.010473546 2 6 -0.000001998 0.000000208 -0.021246882 3 1 -0.005268159 0.000001277 0.006582657 4 1 0.005265037 0.000000149 0.006583568 5 1 0.007782972 -0.000000297 0.009276900 6 1 -0.007783023 0.000000519 0.009277303 ------------------------------------------------------------------- Cartesian Forces: Max 0.021246882 RMS 0.007440704 Leave Link 716 at Wed Jun 18 16:17:03 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011378947 RMS 0.005546469 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60481 R2 0.00000 0.33875 R3 0.00000 0.00000 0.33875 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 Eigenvalues --- 0.03069 0.03069 0.03069 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.37230 Eigenvalues --- 0.37230 0.604811000.000001000.000001000.00000 RFO step: Lambda=-1.49842563D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01257843 RMS(Int)= 0.00021901 Iteration 2 RMS(Cart)= 0.00024612 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.00269 0.00000 -0.00444 -0.00444 2.50118 R2 2.07542 -0.00799 0.00000 -0.02348 -0.02348 2.05194 R3 2.07542 -0.00799 0.00000 -0.02348 -0.02348 2.05194 R4 2.02201 0.01138 0.00000 0.03044 0.03044 2.05245 R5 2.02201 0.01138 0.00000 0.03044 0.03044 2.05245 A1 2.14180 -0.00186 0.00000 -0.01152 -0.01152 2.13028 A2 2.14183 -0.00186 0.00000 -0.01155 -0.01155 2.13029 A3 1.99956 0.00372 0.00000 0.02306 0.02306 2.02262 A4 2.09440 0.00279 0.00000 0.01729 0.01729 2.11168 A5 2.09440 0.00279 0.00000 0.01729 0.01729 2.11169 A6 2.09440 -0.00558 0.00000 -0.03458 -0.03458 2.05982 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -3.14156 0.00000 0.00000 -0.00004 -0.00004 -3.14160 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011379 0.000450 NO RMS Force 0.005546 0.000300 NO Maximum Displacement 0.028377 0.001800 NO RMS Displacement 0.012590 0.001200 NO Predicted change in Energy=-7.450417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jun 18 16:17:05 2003, 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 0.000005 -0.000008 -0.668299 2 6 0 -0.000002 -0.000001 0.655266 3 1 0 0.920289 0.000013 -1.244602 4 1 0 -0.920269 -0.000026 -1.244618 5 1 0 0.931065 0.000022 1.214504 6 1 0 -0.931072 -0.000015 1.214498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323566 0.000000 3 H 1.085840 2.111027 0.000000 4 H 1.085839 2.111031 1.840559 0.000000 5 H 2.100433 1.086108 2.459129 3.078103 0.000000 6 H 2.100436 1.086109 3.078102 2.459140 1.862137 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659648 -0.000001 -0.000001 2 6 0 0.663917 0.000000 -0.000001 3 1 0 -1.235956 0.920281 0.000003 4 1 0 -1.235962 -0.920277 0.000002 5 1 0 1.223150 0.931069 0.000001 6 1 0 1.223154 -0.931068 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 146.2989741 30.4339669 25.1931423 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jun 18 16:17:05 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions 94 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4652403267 Hartrees. Leave Link 301 at Wed Jun 18 16:17:05 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-04 NBFU= 48 Leave Link 302 at Wed Jun 18 16:17:06 2003, MaxMem= 6291456 cpu: 0.8 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jun 18 16:17:06 2003, 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. Leave Link 401 at Wed Jun 18 16:17:07 2003, 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. Closed 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= 2069791. IEnd= 12877 IEndB= 12877 NGot= 6291456 MDV= 4658440 LenX= 4658440 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=-0.110866637071665D+03 DIIS: error= 1.12D-01 at cycle 1. T= 2285. Gap= 0.379 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=2.8D-11 RMSDP=2.60D-02 MaxDP=3.15D-01 Cycle 2 Pass 0 IDiag 1: E=-0.111976741202926D+03 Delta-E= -1.110104131261 DIIS: error= 1.92D-02 at cycle 2. Coeff: 0.126D+00-0.113D+01 T= 2091. Gap= 0.383 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=4.1D-12 RMSDP=3.86D-03 MaxDP=3.03D-02 Cycle 3 Pass 0 IDiag 1: E=-0.111998884089870D+03 Delta-E= -0.022142886944 DIIS: error= 6.65D-03 at cycle 3. Coeff: 0.384D-01-0.282D+00-0.756D+00 T= 1751. Gap= 0.383 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=8.83D-04 MaxDP=1.39D-02 Cycle 4 Pass 0 IDiag 1: E=-0.112000053555877D+03 Delta-E= -0.001169466007 DIIS: error= 3.18D-03 at cycle 4. Coeff: 0.674D-02-0.388D-01-0.329D+00-0.639D+00 T= 816. Gap= 0.384 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.07D-04 MaxDP=5.37D-03 Cycle 5 Pass 0 IDiag 1: E=-0.112000350748814D+03 Delta-E= -0.000297192937 DIIS: error= 7.41D-04 at cycle 5. Coeff:-0.114D-02 0.126D-01-0.459D-01-0.209D+00-0.756D+00 RMSDP=8.35D-05 MaxDP=1.40D-03 Cycle 6 Pass 0 IDiag 1: E=-0.112000365097231D+03 Delta-E= -0.000014348417 DIIS: error= 1.93D-04 at cycle 6. Coeff:-0.919D-03 0.790D-02 0.785D-02-0.279D-01-0.281D+00-0.706D+00 RMSDP=2.20D-05 MaxDP=2.68D-04 Cycle 7 Pass 0 IDiag 1: E=-0.112000366557498D+03 Delta-E= -0.000001460267 DIIS: error= 1.49D-05 at cycle 7. Coeff: 0.425D-04-0.421D-03 0.271D-04 0.461D-02 0.405D-01 0.559D-01 Coeff:-0.110D+01 RMSDP=3.34D-06 MaxDP=3.07D-05 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E=-0.112000384332610D+03 Delta-E= -0.000017775111 DIIS: error= 2.56D-06 at cycle 1. RMSDP=3.34D-06 MaxDP=3.07D-05 Cycle 9 Pass 1 IDiag 1: E=-0.112000384332921D+03 Delta-E= -0.000000000312 DIIS: error= 1.28D-06 at cycle 2. Coeff:-0.129D+00-0.871D+00 RMSDP=1.48D-07 MaxDP=2.34D-06 Cycle 10 Pass 1 IDiag 1: E=-0.112000384332942D+03 Delta-E= -0.000000000021 DIIS: error= 7.22D-07 at cycle 3. Coeff: 0.840D-01-0.427D+00-0.657D+00 RMSDP=6.91D-08 MaxDP=1.29D-06 Cycle 11 Pass 1 IDiag 1: E=-0.112000384332958D+03 Delta-E= -0.000000000016 DIIS: error= 1.46D-07 at cycle 4. Coeff: 0.339D-01-0.134D+00-0.233D+00-0.667D+00 RMSDP=1.25D-08 MaxDP=2.92D-07 Cycle 12 Pass 1 IDiag 1: E=-0.112000384332959D+03 Delta-E= 0.000000000000 DIIS: error= 4.24D-08 at cycle 5. Coeff:-0.475D-02 0.306D-01 0.595D-01-0.137D+00-0.948D+00 RMSDP=4.30D-09 MaxDP=5.98D-08 SCF Done: E(RB+HF-LYP) = -78.5351440062 A.U. after 12 cycles Convg = 0.4299D-08 -V/T = 2.0073 S**2 = 0.0000 KE= 7.796805624770D+01 PE=-2.484019261631D+02 EE= 5.843348558247D+01 Leave Link 502 at Wed Jun 18 16:17:31 2003, MaxMem= 6291456 cpu: 23.8 (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 Wed Jun 18 16:17:32 2003, 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 Wed Jun 18 16:17:32 2003, 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). 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. Leave Link 703 at Wed Jun 18 16:17:47 2003, MaxMem= 6291456 cpu: 14.2 (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 0.000000768 0.000000510 -0.001451953 2 6 -0.000000358 0.000000275 -0.002870420 3 1 0.000904402 -0.000000264 0.000800218 4 1 -0.000904972 -0.000000195 0.000800381 5 1 -0.001175137 -0.000000133 0.001361054 6 1 0.001175298 -0.000000193 0.001360720 ------------------------------------------------------------------- Cartesian Forces: Max 0.002870420 RMS 0.001046997 Leave Link 716 at Wed Jun 18 16:17:47 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002424268 RMS 0.000931905 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.10D+00 RLast= 7.46D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60475 R2 0.00134 0.34763 R3 0.00134 0.00888 0.34763 R4 -0.00156 -0.01151 -0.01151 0.38711 R5 -0.00156 -0.01152 -0.01152 0.01481 0.38711 A1 -0.00131 -0.00325 -0.00325 0.00478 0.00478 A2 -0.00131 -0.00326 -0.00326 0.00479 0.00479 A3 0.00262 0.00651 0.00651 -0.00957 -0.00957 A4 0.00201 0.00503 0.00503 -0.00738 -0.00738 A5 0.00201 0.00503 0.00503 -0.00738 -0.00738 A6 -0.00403 -0.01006 -0.01006 0.01476 0.01476 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 -0.00001 -0.00001 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15856 A2 -0.00144 0.15856 A3 0.00287 0.00288 0.15425 A4 0.00217 0.00218 -0.00435 0.15671 A5 0.00217 0.00218 -0.00435 -0.00329 0.15671 A6 -0.00435 -0.00435 0.00870 0.00658 0.00658 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14684 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 Eigenvalues --- 0.03069 0.03069 0.03069 0.12675 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.34710 0.37230 Eigenvalues --- 0.41609 0.604881000.000001000.000001000.00000 RFO step: Lambda=-8.08808843D-05. Quartic linear search produced a step of 0.11001. Iteration 1 RMS(Cart)= 0.00600904 RMS(Int)= 0.00003571 Iteration 2 RMS(Cart)= 0.00003546 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50118 -0.00015 -0.00049 -0.00002 -0.00051 2.50067 R2 2.05194 0.00034 -0.00258 0.00244 -0.00015 2.05179 R3 2.05194 0.00034 -0.00258 0.00244 -0.00015 2.05179 R4 2.05245 -0.00031 0.00335 -0.00262 0.00073 2.05317 R5 2.05245 -0.00031 0.00335 -0.00262 0.00072 2.05317 A1 2.13028 -0.00079 -0.00127 -0.00485 -0.00612 2.12416 A2 2.13029 -0.00079 -0.00127 -0.00486 -0.00613 2.12416 A3 2.02262 0.00158 0.00254 0.00971 0.01225 2.03487 A4 2.11168 0.00121 0.00190 0.00745 0.00935 2.12103 A5 2.11169 0.00121 0.00190 0.00745 0.00935 2.12104 A6 2.05982 -0.00242 -0.00380 -0.01490 -0.01870 2.04112 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14158 0.00000 0.00000 0.00002 0.00001 3.14160 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14160 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002424 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.009433 0.001800 NO RMS Displacement 0.006015 0.001200 NO Predicted change in Energy=-4.859281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jun 18 16:17:48 2003, 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 0.000005 0.000000 -0.664370 2 6 0 -0.000003 0.000006 0.658926 3 1 0 0.923734 0.000015 -1.234987 4 1 0 -0.923718 -0.000024 -1.234998 5 1 0 0.926120 0.000024 1.227047 6 1 0 -0.926132 -0.000013 1.227038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323296 0.000000 3 H 1.085762 2.107177 0.000000 4 H 1.085763 2.107177 1.847452 0.000000 5 H 2.105979 1.086493 2.462035 3.079540 0.000000 6 H 2.105980 1.086492 3.079540 2.462037 1.852252 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661335 0.000000 0.000000 2 6 0 -0.661961 0.000000 -0.000001 3 1 0 1.231957 0.923726 0.000001 4 1 0 1.231957 -0.923726 0.000002 5 1 0 -1.230077 0.926126 0.000002 6 1 0 -1.230078 -0.926126 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 146.5403876 30.4157207 25.1877799 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jun 18 16:17:48 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions 94 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4638464497 Hartrees. Leave Link 301 at Wed Jun 18 16:17:48 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-04 NBFU= 48 Leave Link 302 at Wed Jun 18 16:17:49 2003, MaxMem= 6291456 cpu: 0.8 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jun 18 16:17:49 2003, 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. Leave Link 401 at Wed Jun 18 16:17:50 2003, 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. Closed 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= 2069791. IEnd= 12877 IEndB= 12877 NGot= 6291456 MDV= 4658440 LenX= 4658440 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=-0.110861988874160D+03 DIIS: error= 1.12D-01 at cycle 1. T= 2285. Gap= 0.379 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=4.1D-11 RMSDP=2.60D-02 MaxDP=3.14D-01 Cycle 2 Pass 1 IDiag 1: E=-0.111975644236868D+03 Delta-E= -1.113655362708 DIIS: error= 1.93D-02 at cycle 2. Coeff: 0.127D+00-0.113D+01 T= 2091. Gap= 0.383 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=2.2D-12 RMSDP=3.82D-03 MaxDP=3.04D-02 Cycle 3 Pass 1 IDiag 1: E=-0.111998092490129D+03 Delta-E= -0.022448253261 DIIS: error= 4.56D-03 at cycle 3. Coeff: 0.315D-01-0.224D+00-0.808D+00 T= 1742. Gap= 0.383 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=7.32D-04 MaxDP=7.74D-03 Cycle 4 Pass 1 IDiag 1: E=-0.111998925435582D+03 Delta-E= -0.000832945453 DIIS: error= 2.08D-03 at cycle 4. Coeff: 0.293D-02-0.123D-01-0.261D+00-0.729D+00 T= 750. Gap= 0.384 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.04D-04 MaxDP=2.95D-03 Cycle 5 Pass 1 IDiag 1: E=-0.111999040808534D+03 Delta-E= -0.000115372953 DIIS: error= 3.46D-04 at cycle 5. Coeff:-0.143D-02 0.135D-01-0.130D-01-0.185D+00-0.814D+00 RMSDP=6.02D-05 MaxDP=8.15D-04 Cycle 6 Pass 1 IDiag 1: E=-0.111999045498788D+03 Delta-E= -0.000004690253 DIIS: error= 2.24D-04 at cycle 6. Coeff:-0.881D-03 0.758D-02 0.762D-02-0.506D-01-0.397D+00-0.567D+00 RMSDP=1.96D-05 MaxDP=3.08D-04 Cycle 7 Pass 1 IDiag 1: E=-0.111999046888834D+03 Delta-E= -0.000001390046 DIIS: error= 2.24D-05 at cycle 7. Coeff: 0.429D-04-0.424D-03 0.436D-04 0.827D-02 0.593D-01-0.216D-01 Coeff:-0.105D+01 RMSDP=3.47D-06 MaxDP=4.19D-05 Cycle 8 Pass 1 IDiag 1: E=-0.111999046908752D+03 Delta-E= -0.000000019918 DIIS: error= 9.78D-07 at cycle 8. Coeff: 0.749D-06-0.109D-04-0.198D-04-0.396D-03-0.307D-02 0.550D-02 Coeff: 0.105D+00-0.111D+01 RMSDP=1.79D-07 MaxDP=2.41D-06 Cycle 9 Pass 1 IDiag 1: E=-0.111999046908801D+03 Delta-E= -0.000000000049 DIIS: error= 4.87D-08 at cycle 9. Coeff:-0.938D-07 0.154D-05 0.266D-05 0.335D-05 0.647D-04-0.496D-03 Coeff:-0.541D-02 0.969D-01-0.109D+01 RMSDP=1.52D-08 MaxDP=1.60D-07 Cycle 10 Pass 1 IDiag 1: E=-0.111999046908801D+03 Delta-E= 0.000000000000 DIIS: error= 1.15D-08 at cycle 10. Coeff: 0.544D-08-0.134D-06 0.155D-06-0.527D-06 0.828D-05 0.220D-04 Coeff: 0.344D-03-0.868D-02 0.157D+00-0.115D+01 RMSDP=2.00D-09 MaxDP=2.18D-08 SCF Done: E(RB+HF-LYP) = -78.5352004591 A.U. after 10 cycles Convg = 0.1996D-08 -V/T = 2.0073 S**2 = 0.0000 KE= 7.796770491018D+01 PE=-2.483986175453D+02 EE= 5.843186572629D+01 Leave Link 502 at Wed Jun 18 16:18:24 2003, MaxMem= 6291456 cpu: 33.8 (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 Wed Jun 18 16:18:25 2003, 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 Wed Jun 18 16:18:25 2003, 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). 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. Leave Link 703 at Wed Jun 18 16:18:40 2003, MaxMem= 6291456 cpu: 13.9 (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 -0.000000179 -0.000000234 -0.000081569 2 6 0.000000138 -0.000000312 -0.000154598 3 1 0.000306939 0.000000105 0.000052159 4 1 -0.000306847 0.000000148 0.000052195 5 1 -0.000471068 0.000000165 0.000065943 6 1 0.000471017 0.000000129 0.000065872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471068 RMS 0.000193909 Leave Link 716 at Wed Jun 18 16:18:40 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000414033 RMS 0.000224358 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.16D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60475 R2 0.00202 0.34877 R3 0.00202 0.01002 0.34877 R4 -0.00267 -0.01375 -0.01375 0.39136 R5 -0.00267 -0.01375 -0.01375 0.01906 0.39137 A1 -0.00154 -0.00147 -0.00147 0.00198 0.00198 A2 -0.00154 -0.00147 -0.00147 0.00197 0.00197 A3 0.00308 0.00294 0.00294 -0.00395 -0.00395 A4 0.00234 0.00228 0.00228 -0.00303 -0.00303 A5 0.00233 0.00227 0.00227 -0.00303 -0.00303 A6 -0.00467 -0.00455 -0.00455 0.00607 0.00606 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15732 A2 -0.00269 0.15731 A3 0.00537 0.00538 0.14925 A4 0.00402 0.00402 -0.00804 0.15399 A5 0.00402 0.00402 -0.00804 -0.00601 0.15400 A6 -0.00803 -0.00804 0.01608 0.01202 0.01201 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.13597 D1 0.00000 0.03069 D2 -0.00001 0.00000 0.03069 D3 0.00001 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 Eigenvalues --- 0.03069 0.03069 0.03069 0.10695 0.16000 Eigenvalues --- 0.16000 0.16001 0.33875 0.34694 0.37230 Eigenvalues --- 0.42293 0.604971000.000001000.000001000.00000 RFO step: Lambda=-8.96787079D-07. Quartic linear search produced a step of 0.20077. Iteration 1 RMS(Cart)= 0.00137780 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50067 -0.00002 -0.00010 -0.00001 -0.00011 2.50056 R2 2.05179 0.00023 -0.00003 0.00052 0.00049 2.05229 R3 2.05179 0.00023 -0.00003 0.00052 0.00049 2.05229 R4 2.05317 -0.00037 0.00015 -0.00089 -0.00074 2.05243 R5 2.05317 -0.00037 0.00015 -0.00089 -0.00074 2.05243 A1 2.12416 -0.00014 -0.00123 -0.00003 -0.00126 2.12290 A2 2.12416 -0.00014 -0.00123 -0.00003 -0.00126 2.12290 A3 2.03487 0.00028 0.00246 0.00006 0.00252 2.03738 A4 2.12103 0.00021 0.00188 -0.00002 0.00186 2.12289 A5 2.12104 0.00021 0.00188 -0.00002 0.00186 2.12289 A6 2.04112 -0.00041 -0.00375 0.00004 -0.00372 2.03740 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14160 D3 3.14159 0.00000 0.00000 0.00001 0.00001 3.14160 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000224 0.000300 YES Maximum Displacement 0.002631 0.001800 NO RMS Displacement 0.001378 0.001200 NO Predicted change in Energy=-2.070056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jun 18 16:18:40 2003, 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 0.000004 -0.000005 -0.662152 2 6 0 -0.000004 0.000000 0.661086 3 1 0 0.924672 0.000014 -1.231744 4 1 0 -0.924658 -0.000024 -1.231754 5 1 0 0.924727 0.000024 1.230721 6 1 0 -0.924741 -0.000014 1.230711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323237 0.000000 3 H 1.086024 2.106616 0.000000 4 H 1.086024 2.106616 1.849331 0.000000 5 H 2.106675 1.086099 2.462465 3.079612 0.000000 6 H 2.106675 1.086099 3.079612 2.462465 1.849467 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661623 0.000000 -0.000001 2 6 0 -0.661615 0.000000 -0.000001 3 1 0 1.231220 -0.924665 0.000002 4 1 0 1.231220 0.924665 0.000002 5 1 0 -1.231245 -0.924734 0.000002 6 1 0 -1.231245 0.924734 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 146.6124458 30.4135081 25.1883902 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jun 18 16:18:41 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions 94 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4650525617 Hartrees. Leave Link 301 at Wed Jun 18 16:18:41 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-04 NBFU= 48 Leave Link 302 at Wed Jun 18 16:18:42 2003, MaxMem= 6291456 cpu: 0.8 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jun 18 16:18:42 2003, 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. Leave Link 401 at Wed Jun 18 16:18:42 2003, 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. Closed 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= 2069791. IEnd= 12877 IEndB= 12877 NGot= 6291456 MDV= 4658440 LenX= 4658440 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=-0.109091458798266D+03 DIIS: error= 1.10D-01 at cycle 1. T= 2275. Gap= 0.326 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=2.9D-12 RMSDP=5.57D-02 MaxDP=6.85D-01 Cycle 2 Pass 1 IDiag 1: E=-0.111931007544057D+03 Delta-E= -2.839548745791 DIIS: error= 4.21D-02 at cycle 2. Coeff:-0.458D-01-0.954D+00 T= 2137. Gap= 0.398 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=5.1D-12 RMSDP=7.77D-03 MaxDP=6.44D-02 Cycle 3 Pass 1 IDiag 1: E=-0.111982848687634D+03 Delta-E= -0.051841143577 DIIS: error= 2.07D-02 at cycle 3. Coeff: 0.244D-01-0.343D+00-0.681D+00 T= 1887. Gap= 0.383 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.07D-03 MaxDP=2.69D-02 Cycle 4 Pass 1 IDiag 1: E=-0.111999974424457D+03 Delta-E= -0.017125736823 DIIS: error= 2.76D-03 at cycle 4. Coeff: 0.265D-02 0.325D-01-0.378D-01-0.997D+00 T= 1306. Gap= 0.384 NK=0 IS= 1 IE= 48 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.96D-04 MaxDP=3.80D-03 Cycle 5 Pass 1 IDiag 1: E=-0.112000252360851D+03 Delta-E= -0.000277936394 DIIS: error= 1.99D-04 at cycle 5. Coeff:-0.336D-03 0.501D-02 0.112D-01-0.239D-01-0.992D+00 RMSDP=5.05D-05 MaxDP=4.03D-04 Cycle 6 Pass 1 IDiag 1: E=-0.112000254993182D+03 Delta-E= -0.000002632332 DIIS: error= 6.54D-05 at cycle 6. Coeff:-0.693D-04 0.413D-03 0.242D-02 0.113D-01-0.217D+00-0.797D+00 RMSDP=9.31D-06 MaxDP=1.44D-04 Cycle 7 Pass 1 IDiag 1: E=-0.112000255080581D+03 Delta-E= -0.000000087399 DIIS: error= 4.83D-05 at cycle 7. Coeff:-0.254D-05-0.270D-03 0.234D-03 0.886D-02-0.263D-01-0.420D+00 Coeff:-0.563D+00 RMSDP=3.67D-06 MaxDP=5.95D-05 Cycle 8 Pass 1 IDiag 1: E=-0.112000255138090D+03 Delta-E= -0.000000057509 DIIS: error= 1.13D-06 at cycle 8. Coeff: 0.918D-06 0.100D-04-0.447D-04-0.837D-03 0.626D-02 0.578D-01 Coeff: 0.503D-01-0.111D+01 RMSDP=4.06D-07 MaxDP=3.31D-06 Cycle 9 Pass 1 IDiag 1: E=-0.112000255138240D+03 Delta-E= -0.000000000150 DIIS: error= 1.37D-07 at cycle 9. Coeff: 0.833D-07-0.623D-06-0.302D-06 0.346D-04-0.470D-03-0.229D-02 Coeff:-0.105D-03 0.114D+00-0.111D+01 RMSDP=3.02D-08 MaxDP=2.54D-07 Cycle 10 Pass 1 IDiag 1: E=-0.112000255138241D+03 Delta-E= -0.000000000001 DIIS: error= 1.12D-08 at cycle 10. Coeff: 0.346D-09-0.656D-07 0.241D-06-0.871D-06 0.386D-04 0.204D-04 Coeff:-0.211D-03-0.926D-02 0.137D+00-0.113D+01 RMSDP=1.76D-09 MaxDP=2.06D-08 SCF Done: E(RB+HF-LYP) = -78.5352025766 A.U. after 10 cycles Convg = 0.1759D-08 -V/T = 2.0073 S**2 = 0.0000 KE= 7.796819724632D+01 PE=-2.484013116471D+02 EE= 5.843285926259D+01 Leave Link 502 at Wed Jun 18 16:19:16 2003, MaxMem= 6291456 cpu: 32.8 (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 Wed Jun 18 16:19:17 2003, 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 Wed Jun 18 16:19:17 2003, 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). 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. Leave Link 703 at Wed Jun 18 16:19:31 2003, MaxMem= 6291456 cpu: 13.7 (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 -0.000000029 0.000000276 -0.000008139 2 6 0.000000046 0.000000282 0.000060444 3 1 0.000013231 -0.000000139 -0.000004272 4 1 -0.000013222 -0.000000138 -0.000004288 5 1 -0.000034631 -0.000000140 -0.000021877 6 1 0.000034605 -0.000000141 -0.000021868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060444 RMS 0.000020358 Leave Link 716 at Wed Jun 18 16:19:31 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040959 RMS 0.000016387 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 1.02D+00 RLast= 5.64D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60504 R2 0.00089 0.34508 R3 0.00089 0.00634 0.34509 R4 -0.00099 -0.00692 -0.00692 0.37936 R5 -0.00099 -0.00692 -0.00693 0.00706 0.37936 A1 -0.00100 -0.00137 -0.00137 0.00113 0.00113 A2 -0.00100 -0.00137 -0.00137 0.00114 0.00114 A3 0.00200 0.00273 0.00273 -0.00227 -0.00227 A4 0.00153 0.00236 0.00236 -0.00211 -0.00211 A5 0.00152 0.00236 0.00236 -0.00211 -0.00211 A6 -0.00305 -0.00471 -0.00471 0.00423 0.00423 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 -0.00001 -0.00001 0.00001 0.00001 D3 0.00000 0.00001 0.00001 -0.00001 -0.00001 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15723 A2 -0.00277 0.15723 A3 0.00554 0.00554 0.14892 A4 0.00402 0.00402 -0.00804 0.15417 A5 0.00402 0.00402 -0.00804 -0.00583 0.15418 A6 -0.00804 -0.00804 0.01608 0.01165 0.01165 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00001 0.00001 -0.00001 -0.00001 -0.00001 D3 -0.00001 -0.00001 0.00001 0.00001 0.00001 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.13670 D1 0.00000 0.03069 D2 0.00002 0.00000 0.03069 D3 -0.00002 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 Eigenvalues --- 0.03069 0.03069 0.03069 0.10780 0.16000 Eigenvalues --- 0.16000 0.16001 0.33875 0.34676 0.37230 Eigenvalues --- 0.39164 0.605101000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.02111. Iteration 1 RMS(Cart)= 0.00003722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50056 0.00002 0.00000 0.00003 0.00003 2.50058 R2 2.05229 0.00001 0.00001 0.00002 0.00003 2.05232 R3 2.05229 0.00001 0.00001 0.00002 0.00003 2.05232 R4 2.05243 -0.00004 -0.00002 -0.00009 -0.00010 2.05233 R5 2.05243 -0.00004 -0.00002 -0.00009 -0.00010 2.05233 A1 2.12290 0.00000 -0.00003 0.00001 -0.00001 2.12289 A2 2.12290 0.00000 -0.00003 0.00001 -0.00001 2.12289 A3 2.03738 0.00000 0.00005 -0.00003 0.00002 2.03741 A4 2.12289 0.00000 0.00004 -0.00004 -0.00001 2.12289 A5 2.12289 0.00000 0.00004 -0.00004 -0.00001 2.12289 A6 2.03740 0.00000 -0.00008 0.00009 0.00001 2.03741 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 3.14160 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14160 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-5.061928D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.3232 -DE/DX = 0. ! ! R2 R(1,3) 1.086 -DE/DX = 0. ! ! R3 R(1,4) 1.086 -DE/DX = 0. ! ! R4 R(2,5) 1.0861 -DE/DX = 0. ! ! R5 R(2,6) 1.0861 -DE/DX = 0. ! ! A1 A(2,1,3) 121.6332 -DE/DX = 0. ! ! A2 A(2,1,4) 121.6332 -DE/DX = 0. ! ! A3 A(3,1,4) 116.7336 -DE/DX = 0. ! ! A4 A(1,2,5) 121.6328 -DE/DX = 0. ! ! A5 A(1,2,6) 121.6328 -DE/DX = 0. ! ! A6 A(5,2,6) 116.7344 -DE/DX = 0. ! ! D1 D(3,1,2,5) 0. -DE/DX = 0. ! ! D2 D(3,1,2,6) 179.9997 -DE/DX = 0. ! ! D3 D(4,1,2,5) -179.9997 -DE/DX = 0. ! ! D4 D(4,1,2,6) 0. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jun 18 16:19:32 2003, 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 0.000004 -0.000003 -0.661623 2 6 0 -0.000004 0.000002 0.661615 3 1 0 0.924672 0.000015 -1.231215 4 1 0 -0.924658 -0.000022 -1.231225 5 1 0 0.924727 0.000026 1.231250 6 1 0 -0.924741 -0.000012 1.231240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323237 0.000000 3 H 1.086024 2.106616 0.000000 4 H 1.086024 2.106616 1.849331 0.000000 5 H 2.106675 1.086099 2.462465 3.079612 0.000000 6 H 2.106675 1.086099 3.079612 2.462465 1.849467 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661623 0.000000 -0.000001 2 6 0 -0.661615 0.000000 -0.000001 3 1 0 1.231220 -0.924665 0.000002 4 1 0 1.231220 0.924665 0.000002 5 1 0 -1.231245 -0.924734 0.000002 6 1 0 -1.231245 0.924734 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 146.6124458 30.4135081 25.1883902 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jun 18 16:19:32 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.59429 -10.59309 -0.87247 -0.66476 -0.54016 Alpha occ. eigenvalues -- -0.48951 -0.41564 -0.32081 Alpha virt. eigenvalues -- 0.06352 0.12074 0.14655 0.15446 0.22494 Alpha virt. eigenvalues -- 0.36285 0.46058 0.48833 0.54674 0.56952 Alpha virt. eigenvalues -- 0.63412 0.64895 0.71674 0.76859 0.81396 Alpha virt. eigenvalues -- 0.87264 0.98117 1.09806 1.09862 1.10865 Alpha virt. eigenvalues -- 1.13599 1.42677 1.56327 1.57964 1.64395 Alpha virt. eigenvalues -- 1.68397 1.68677 1.73489 1.79316 1.80125 Alpha virt. eigenvalues -- 2.04373 2.05602 2.18356 2.23113 2.31426 Alpha virt. eigenvalues -- 2.44263 2.48814 2.58369 2.90069 3.17641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.558392 0.757722 0.394365 0.394365 -0.019317 -0.019317 2 C 0.757722 4.558496 -0.019313 -0.019313 0.394356 0.394356 3 H 0.394365 -0.019313 0.649737 -0.050433 -0.016556 0.009083 4 H 0.394365 -0.019313 -0.050433 0.649737 0.009083 -0.016556 5 H -0.019317 0.394356 -0.016556 0.009083 0.649722 -0.050426 6 H -0.019317 0.394356 0.009083 -0.016556 -0.050426 0.649722 Total atomic charges: 1 1 C -0.066210 2 C -0.066303 3 H 0.033117 4 H 0.033117 5 H 0.033139 6 H 0.033139 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000024 2 C -0.000024 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 82.1048 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -12.1634 YY= -12.2519 ZZ= -15.2344 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0006 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0002 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -67.1800 YYYY= -26.6731 ZZZZ= -16.7468 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3724 XXZZ= -14.7384 YYZZ= -7.8669 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.346505256169D+01 E-N=-2.484013114431D+02 KE= 7.796819724632D+01 Leave Link 601 at Wed Jun 18 16:19:32 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/l9999.exe) Final structure in terms of initial Z-matrix: C C,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,2,B4,1,A3,4,D2,0 H,1,B5,2,A4,5,D3,0 Variables: B1=1.32323745 B2=1.08602352 B3=1.08602351 B4=1.08609915 B5=2.10667542 A1=121.63323192 A2=121.63321699 A3=121.63281816 A4=26.037164 D1=-179.99972961 D2=-179.99972914 D3=-179.99972566 1\1\GINC-IB129\FOpt\RBHandHLYP\CC-pVDZ\C2H4\HUYNH\18-Jun-2003\0\\#P BH ANDHLYP/CC-PVDZ OPT FREQ\\C2H4\\0,1\C,0.0000037644,-0.0000032699,-0.66 16228685\C,-0.0000037644,0.000002171,0.6616145855\H,0.9246722721,0.000 0153863,-1.2312150323\H,-0.9246584052,-0.0000222467,-1.2312253103\H,0. 9247267697,0.0000255208,1.231250261\H,-0.9247406986,-0.0000120666,1.23 12397798\\Version=x86-Linux-G98RevA.11\HF=-78.5352026\RMSD=1.759e-09\R MSF=2.036e-05\Dipole=0.,0.0000022,-0.0000182\PG=C01 [X(C2H4)]\\@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Leave Link 9999 at Wed Jun 18 16:19:34 2003, MaxMem= 6291456 cpu: 0.1 Job cpu time: 0 days 0 hours 0 minutes 6.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. (Enter /uufs/icebox/sys/gaussian/g98/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------- #P Geom=AllCheck Guess=TCheck RBHandHLYP/CC-pVDZ Freq ----------------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2/40=1/2; 3/5=16,11=2,25=1,30=1/1,2,3; 4/5=101,7=1/1; 5/5=2,42=-3/2; 8/6=4,11=11/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Wed Jun 18 16:19:34 2003, MaxMem= 0 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l101.exe) ---- C2H4 ---- Redundant internal coordinates taken from checkpoint file: C2H4.chk Charge = 0 Multiplicity = 1 C,0,0.0000037644,-0.0000032699,-0.6616228685 C,0,-0.0000037644,0.000002171,0.6616145855 H,0,0.9246722721,0.0000153863,-1.2312150323 H,0,-0.9246584052,-0.0000222467,-1.2312253103 H,0,0.9247267697,0.0000255208,1.231250261 H,0,-0.9247406986,-0.0000120666,1.2312397798 Recover connectivity data from disk. Leave Link 101 at Wed Jun 18 16:19:34 2003, 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) 1.3232 calculate D2E/DX2 analyticall! ! R2 R(1,3) 1.086 calculate D2E/DX2 analyticall! ! R3 R(1,4) 1.086 calculate D2E/DX2 analyticall! ! R4 R(2,5) 1.0861 calculate D2E/DX2 analyticall! ! R5 R(2,6) 1.0861 calculate D2E/DX2 analyticall! ! A1 A(2,1,3) 121.6332 calculate D2E/DX2 analyticall! ! A2 A(2,1,4) 121.6332 calculate D2E/DX2 analyticall! ! A3 A(3,1,4) 116.7336 calculate D2E/DX2 analyticall! ! A4 A(1,2,5) 121.6328 calculate D2E/DX2 analyticall! ! A5 A(1,2,6) 121.6328 calculate D2E/DX2 analyticall! ! A6 A(5,2,6) 116.7344 calculate D2E/DX2 analyticall! ! D1 D(3,1,2,5) 0. calculate D2E/DX2 analyticall! ! D2 D(3,1,2,6) 179.9997 calculate D2E/DX2 analyticall! ! D3 D(4,1,2,5) -179.9997 calculate D2E/DX2 analyticall! ! D4 D(4,1,2,6) 0. calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jun 18 16:19:34 2003, 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 0.000004 -0.000003 -0.661623 2 6 0 -0.000004 0.000002 0.661615 3 1 0 0.924672 0.000015 -1.231215 4 1 0 -0.924658 -0.000022 -1.231225 5 1 0 0.924727 0.000026 1.231250 6 1 0 -0.924741 -0.000012 1.231240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323237 0.000000 3 H 1.086024 2.106616 0.000000 4 H 1.086024 2.106616 1.849331 0.000000 5 H 2.106675 1.086099 2.462465 3.079612 0.000000 6 H 2.106675 1.086099 3.079612 2.462465 1.849467 6 6 H 0.000000 Interatomic angles: C2-C1-H3=121.6332 C2-C1-H4=121.6332 H3-C1-H4=116.7336 C2-H4-H3= 63.9641 C1-C2-H5=121.6328 H3-C1-H5= 95.5961 H3-C2-H5= 95.5969 H4-C1-H5=147.6704 H4-C2-H5=147.6687 H4-H3-H5= 90.0016 C1-C2-H6=121.6328 H3-C1-H6=147.6704 H3-C2-H6=147.6687 H4-C1-H6= 95.5961 H4-C2-H6= 95.5969 H3-H4-H6= 90.0016 C1-H5-H6= 63.9628 H5-C2-H6=116.7344 H3-H5-H6= 89.9984 H4-H6-H5= 89.9984 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661623 0.000000 -0.000001 2 6 0 -0.661615 0.000000 -0.000001 3 1 0 1.231220 -0.924665 0.000002 4 1 0 1.231220 0.924665 0.000002 5 1 0 -1.231245 -0.924734 0.000002 6 1 0 -1.231245 0.924734 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 146.6124458 30.4135081 25.1883902 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jun 18 16:19:34 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVDZ (5D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions 94 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4650525617 Hartrees. Leave Link 301 at Wed Jun 18 16:19:35 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-04 NBFU= 48 Leave Link 302 at Wed Jun 18 16:19:36 2003, MaxMem= 6291456 cpu: 0.8 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jun 18 16:19:36 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Initial guess read from the checkpoint file: C2H4.chk Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Jun 18 16:19:37 2003, MaxMem= 6291456 cpu: 0.4 (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. Closed 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= 2069791. IEnd= 12877 IEndB= 12877 NGot= 6291456 MDV= 4658440 LenX= 4658440 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=-0.112000255138245D+03 DIIS: error= 3.21D-08 at cycle 1. RMSDP=2.99D-09 MaxDP=2.31D-08 SCF Done: E(RB+HF-LYP) = -78.5352025766 A.U. after 1 cycles Convg = 0.2988D-08 -V/T = 2.0073 S**2 = 0.0000 KE= 7.796819724082D+01 PE=-2.484013114376D+02 EE= 5.843285905858D+01 Leave Link 502 at Wed Jun 18 16:19:42 2003, MaxMem= 6291456 cpu: 4.8 (Enter /uufs/icebox/sys/gaussian/g98/l801.exe) Range of M.O.s used for correlation: 1 48 NBasis= 48 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 48 NOA= 8 NOB= 8 NVA= 40 NVB= 40 Leave Link 801 at Wed Jun 18 16:19:42 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l1101.exel) Using compressed storage. Will process 6 atoms per pass. Leave Link 1101 at Wed Jun 18 16:19:44 2003, MaxMem= 6291456 cpu: 0.9 (Enter /uufs/icebox/sys/gaussian/g98/l1102.exe) Use density number 0. Leave Link 1102 at Wed Jun 18 16:19:44 2003, MaxMem= 6291456 cpu: 0.3 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l1110.exel) Forming Gx(P) for the SCF density. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291456. G2DrvN: will do 6 atoms at a time, making 1 passes doing MaxLOS=2. 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. FoFDir used for L=0 through L=2. Leave Link 1110 at Wed Jun 18 16:21:05 2003, MaxMem= 6291456 cpu: 80.2 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l1002.exel) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=F KeepF1=F KeepIn=F MapXYZ=F. MDV= 6291456 Using IRadAn= 2. Store integrals in memory, NReq= 2067163. 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. There are 21 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.47D-15 Conv= 1.00D-12. Inverted reduced A of dimension 107 with in-core refinement. Leave Link 1002 at Wed Jun 18 16:22:10 2003, MaxMem= 6291456 cpu: 64.9 (Enter /uufs/icebox/sys/gaussian/g98/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.59429 -10.59309 -0.87247 -0.66476 -0.54016 Alpha occ. eigenvalues -- -0.48951 -0.41564 -0.32081 Alpha virt. eigenvalues -- 0.06352 0.12074 0.14655 0.15446 0.22494 Alpha virt. eigenvalues -- 0.36285 0.46058 0.48833 0.54674 0.56952 Alpha virt. eigenvalues -- 0.63412 0.64895 0.71674 0.76859 0.81396 Alpha virt. eigenvalues -- 0.87264 0.98117 1.09806 1.09862 1.10865 Alpha virt. eigenvalues -- 1.13599 1.42677 1.56327 1.57964 1.64395 Alpha virt. eigenvalues -- 1.68397 1.68677 1.73489 1.79316 1.80125 Alpha virt. eigenvalues -- 2.04373 2.05602 2.18356 2.23113 2.31426 Alpha virt. eigenvalues -- 2.44263 2.48814 2.58369 2.90069 3.17641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.558392 0.757722 0.394365 0.394365 -0.019317 -0.019317 2 C 0.757722 4.558496 -0.019313 -0.019313 0.394356 0.394356 3 H 0.394365 -0.019313 0.649737 -0.050433 -0.016556 0.009083 4 H 0.394365 -0.019313 -0.050433 0.649737 0.009083 -0.016556 5 H -0.019317 0.394356 -0.016556 0.009083 0.649722 -0.050426 6 H -0.019317 0.394356 0.009083 -0.016556 -0.050426 0.649722 Total atomic charges: 1 1 C -0.066210 2 C -0.066303 3 H 0.033117 4 H 0.033117 5 H 0.033139 6 H 0.033139 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000024 2 C -0.000024 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 82.1048 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (Debye-Ang): XX= -12.1634 YY= -12.2519 ZZ= -15.2344 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0006 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0002 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -67.1800 YYYY= -26.6731 ZZZZ= -16.7468 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3724 XXZZ= -14.7384 YYZZ= -7.8669 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.346505256169D+01 E-N=-2.484013114380D+02 KE= 7.796819724082D+01 Exact polarizability: 32.325 0.000 20.896 0.000 0.000 10.609 Approx polarizability: 37.221 0.000 21.969 0.000 0.000 12.745 Leave Link 601 at Wed Jun 18 16:22:11 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l701.exel) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Jun 18 16:22:12 2003, MaxMem= 6291456 cpu: 1.2 (Enter /uufs/icebox/sys/gaussian/g98/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jun 18 16:22:12 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l703.exel) Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPDF). 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. Leave Link 703 at Wed Jun 18 16:24:14 2003, MaxMem= 6291456 cpu: 121.0 (Enter /uufs/icebox/sys/gaussian/g98/l716.exe) Dipole = 1.82514263D-05 3.58905616D-09 2.23615849D-06 Polarizability= 3.23247527D+01 4.15843964D-07 2.08964097D+01 1.16782851D-07 6.95592337D-11 1.06087012D+01 Full mass-weighted force constant matrix: Low frequencies --- -22.6523 -11.9782 -0.0005 -0.0002 -0.0001 15.6117 Low frequencies --- 852.7956 1013.7197 1015.4265 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 ?A ?A ?A Frequencies -- 852.7955 1013.7197 1015.4265 Red. masses -- 1.0423 1.1627 1.5164 Frc consts -- 0.4466 0.7040 0.9212 IR Inten -- 0.5084 81.2867 0.5900 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.00 0.09 0.00 0.00 0.14 2 6 0.00 -0.04 0.00 0.00 0.00 0.07 0.00 0.00 -0.16 3 1 0.44 0.24 0.00 0.00 0.00 -0.53 0.00 0.00 -0.44 4 1 -0.44 0.24 0.00 0.00 0.00 -0.53 0.00 0.00 -0.44 5 1 -0.44 0.24 0.00 0.00 0.00 -0.46 0.00 0.00 0.53 6 1 0.44 0.24 0.00 0.00 0.00 -0.46 0.00 0.00 0.53 4 5 6 ?A ?A ?A Frequencies -- 1095.3111 1273.0731 1413.5106 Red. masses -- 1.0078 1.5287 1.1669 Frc consts -- 0.7124 1.4598 1.3737 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.15 0.00 0.09 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.15 0.00 -0.09 0.00 0.00 3 1 0.00 0.00 0.50 -0.47 -0.14 0.00 0.45 0.20 0.00 4 1 0.00 0.00 -0.50 0.47 -0.14 0.00 0.45 -0.20 0.00 5 1 0.00 0.00 -0.50 -0.47 0.14 0.00 -0.45 0.20 0.00 6 1 0.00 0.00 0.50 0.47 0.14 0.00 -0.45 -0.20 0.00 7 8 9 ?A ?A ?A Frequencies -- 1497.4690 1766.2292 3223.0498 Red. masses -- 1.1124 3.5360 1.0474 Frc consts -- 1.4697 6.4992 6.4103 IR Inten -- 8.8386 0.0000 13.0962 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.34 0.00 0.00 -0.04 0.00 0.00 2 6 0.07 0.00 0.00 -0.34 0.00 0.00 -0.04 0.00 0.00 3 1 -0.41 -0.28 0.00 -0.21 -0.39 0.00 0.25 -0.42 0.00 4 1 -0.41 0.28 0.00 -0.21 0.39 0.00 0.25 0.42 0.00 5 1 -0.41 0.28 0.00 0.21 -0.39 0.00 0.26 0.44 0.00 6 1 -0.41 -0.28 0.00 0.21 0.39 0.00 0.26 -0.44 0.00 10 11 12 ?A ?A ?A Frequencies -- 3242.9378 3309.0969 3335.9060 Red. masses -- 1.0775 1.1144 1.1182 Frc consts -- 6.6766 7.1898 7.3315 IR Inten -- 0.0039 0.0038 20.1866 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 2 6 -0.06 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.00 3 1 -0.26 0.44 0.00 -0.26 0.42 0.00 0.27 -0.43 0.00 4 1 -0.26 -0.44 0.00 0.26 0.42 0.00 -0.27 -0.43 0.00 5 1 0.25 0.42 0.00 -0.27 -0.43 0.00 -0.26 -0.42 0.00 6 1 0.25 -0.42 0.00 0.27 -0.43 0.00 0.26 -0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 12.30960 59.34012 71.64972 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) 7.03625 1.45961 1.20885 ROTATIONAL CONSTANTS (GHZ) 146.61245 30.41351 25.18839 Zero-point vibrational energy 137801.0 (Joules/Mol) 32.93523 (Kcal/Mol) VIBRATIONAL TEMPERATURES: 1226.98 1458.51 1460.96 1575.90 1831.66 (KELVIN) 2033.71 2154.51 2541.20 4637.22 4665.84 4761.02 4799.60 Zero-point correction= 0.052486 (Hartree/Particle) Thermal correction to Energy= 0.055504 Thermal correction to Enthalpy= 0.056448 Thermal correction to Gibbs Free Energy= 0.030317 Sum of electronic and zero-point Energies= -78.482717 Sum of electronic and thermal Energies= -78.479699 Sum of electronic and thermal Enthalpies= -78.478755 Sum of electronic and thermal Free Energies= -78.504886 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 34.829 7.904 54.998 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 35.927 ROTATIONAL 0.889 2.981 18.599 VIBRATIONAL 33.052 1.942 0.472 Q LOG10(Q) LN(Q) TOTAL BOT 0.113582D-13 -13.944692 -32.108839 TOTAL V=0 0.157347D+11 10.196858 23.479134 VIB (BOT) 0.751848D-24 -24.123870 -55.547263 VIB (V=0) 0.104155D+01 0.017680 0.040710 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.583345D+07 6.765925 15.579119 ROTATIONAL 0.258972D+04 3.413253 7.859305 C2H4 IR Spectrum 3 3 33 1 1 1 1 1 11 3 3 22 7 4 4 2 0 00 8 3 0 42 6 9 1 7 9 11 5 6 9 33 6 7 4 3 5 54 3 X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000014 0.000000276 -0.000008140 2 6 0.000000052 0.000000282 0.000060444 3 1 0.000013223 -0.000000139 -0.000004268 4 1 -0.000013228 -0.000000138 -0.000004290 5 1 -0.000034634 -0.000000140 -0.000021879 6 1 0.000034602 -0.000000141 -0.000021866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060444 RMS 0.000020358 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.674734D+00 2 0.112952D-04 0.119589D+00 3 -0.152028D-05 0.262717D-05 0.938484D+00 4 -0.118220D+00 -0.133700D-05 0.297109D-05 0.674504D+00 5 -0.133633D-05 -0.524921D-01 -0.252324D-05 0.112787D-04 0.119626D+00 6 0.296246D-05 -0.230896D-05 -0.639630D+00 -0.156698D-05 0.412114D-05 7 -0.281700D+00 -0.481244D-05 0.133159D+00 0.344381D-02 0.000000D+00 8 -0.494881D-05 -0.399042D-01 0.271207D-05 0.000000D+00 0.635671D-02 9 0.127554D+00 0.253805D-05 -0.136806D+00 0.316008D-01 0.000000D+00 10 -0.281698D+00 -0.502748D-05 -0.133160D+00 0.344413D-02 0.000000D+00 11 -0.489151D-05 -0.399042D-01 -0.270822D-05 0.000000D+00 0.635671D-02 12 -0.127556D+00 -0.265333D-05 -0.136809D+00 -0.316006D-01 0.000000D+00 13 0.344230D-02 0.000000D+00 0.315862D-02 -0.281584D+00 -0.590524D-05 14 0.000000D+00 0.635579D-02 0.000000D+00 -0.599658D-05 -0.399235D-01 15 -0.315995D-01 0.000000D+00 -0.126199D-01 -0.127474D+00 -0.333406D-05 16 0.344198D-02 0.000000D+00 -0.315845D-02 -0.281587D+00 -0.391846D-05 17 0.000000D+00 0.635578D-02 0.000000D+00 -0.382670D-05 -0.399235D-01 18 0.315997D-01 0.000000D+00 -0.126195D-01 0.127473D+00 0.184734D-05 6 7 8 9 10 6 0.938419D+00 7 -0.316051D-02 0.290903D+00 8 0.000000D+00 0.529602D-05 0.260288D-01 9 -0.126200D-01 -0.143939D+00 -0.279758D-05 0.143840D+00 10 0.316069D-02 -0.159438D-01 0.000000D+00 -0.144684D-01 0.290900D+00 11 0.000000D+00 0.000000D+00 0.317244D-02 0.000000D+00 0.548305D-05 12 -0.126204D-01 0.144681D-01 0.000000D+00 0.957546D-02 0.143941D+00 13 -0.133081D+00 0.143432D-02 0.000000D+00 -0.110340D-03 0.186333D-02 14 -0.350887D-05 0.000000D+00 -0.927088D-02 0.000000D+00 0.000000D+00 15 -0.136776D+00 0.110234D-03 0.000000D+00 0.151324D-02 0.637850D-03 16 0.133079D+00 0.186334D-02 0.000000D+00 -0.637438D-03 0.143432D-02 17 0.189961D-05 0.000000D+00 0.136171D-01 0.000000D+00 0.000000D+00 18 -0.136773D+00 -0.637767D-03 0.000000D+00 -0.550236D-02 -0.110234D-03 11 12 13 14 15 11 0.260288D-01 12 0.306012D-05 0.143843D+00 13 0.000000D+00 0.637521D-03 0.290785D+00 14 0.136171D-01 0.000000D+00 0.647771D-05 0.260510D-01 15 0.000000D+00 -0.550234D-02 0.143860D+00 0.376634D-05 0.143811D+00 16 0.000000D+00 0.110339D-03 -0.159406D-01 0.000000D+00 0.144652D-01 17 -0.927088D-02 0.000000D+00 0.000000D+00 0.317055D-02 0.000000D+00 18 0.000000D+00 0.151324D-02 -0.144655D-01 0.000000D+00 0.957346D-02 16 17 18 16 0.290788D+00 17 0.428389D-05 0.260510D-01 18 -0.143859D+00 -0.208162D-05 0.143808D+00 Force constants in internal coordinates: 1 2 3 4 5 1 0.698088D+00 2 0.557104D-02 0.379000D+00 3 0.557105D-02 0.127207D-02 0.379000D+00 4 0.557281D-02 0.723836D-03 -0.408518D-03 0.378837D+00 5 0.557280D-02 -0.408518D-03 0.723836D-03 0.127197D-02 0.378837D+00 6 0.109975D-01 0.514842D-02 -0.121745D-01 -0.379409D-02 0.498161D-02 7 0.109975D-01 -0.121745D-01 0.514842D-02 0.498161D-02 -0.379408D-02 8 -0.219949D-01 0.702612D-02 0.702612D-02 -0.118752D-02 -0.118752D-02 9 0.109971D-01 -0.379425D-02 0.498158D-02 0.515026D-02 -0.121744D-01 10 0.109971D-01 0.498158D-02 -0.379425D-02 -0.121744D-01 0.515025D-02 11 -0.219941D-01 -0.118733D-02 -0.118733D-02 0.702414D-02 0.702414D-02 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.850269D-01 7 -0.475897D-01 0.850269D-01 8 -0.374372D-01 -0.374372D-01 0.748744D-01 9 -0.942286D-02 0.109415D-01 -0.151862D-02 0.850263D-01 10 0.109415D-01 -0.942286D-02 -0.151862D-02 -0.475906D-01 0.850263D-01 11 -0.151862D-02 -0.151862D-02 0.303724D-02 -0.374357D-01 -0.374356D-01 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.748713D-01 12 0.000000D+00 0.277016D-01 13 0.000000D+00 0.873146D-02 0.343425D-01 14 0.000000D+00 0.873088D-02 -0.168802D-01 0.343426D-01 15 0.000000D+00 -0.102393D-01 0.873088D-02 0.873147D-02 0.277016D-01 Leave Link 716 at Wed Jun 18 16:24:14 2003, MaxMem= 6291456 cpu: 0.0 (Enter /uufs/icebox/sys/gaussian/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040964 RMS 0.000016387 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.69809 R2 0.00557 0.37900 R3 0.00557 0.00127 0.37900 R4 0.00557 0.00072 -0.00041 0.37884 R5 0.00557 -0.00041 0.00072 0.00127 0.37884 A1 0.01100 0.00515 -0.01217 -0.00379 0.00498 A2 0.01100 -0.01217 0.00515 0.00498 -0.00379 A3 -0.02199 0.00703 0.00703 -0.00119 -0.00119 A4 0.01100 -0.00379 0.00498 0.00515 -0.01217 A5 0.01100 0.00498 -0.00379 -0.01217 0.00515 A6 -0.02199 -0.00119 -0.00119 0.00702 0.00702 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.08503 A2 -0.04759 0.08503 A3 -0.03744 -0.03744 0.07487 A4 -0.00942 0.01094 -0.00152 0.08503 A5 0.01094 -0.00942 -0.00152 -0.04759 0.08503 A6 -0.00152 -0.00152 0.00304 -0.03744 -0.03744 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.07487 D1 0.00000 0.02770 D2 0.00000 0.00873 0.03434 D3 0.00000 0.00873 -0.01688 0.03434 D4 0.00000 -0.01024 0.00873 0.00873 0.02770 Eigenvalues --- 0.03492 0.03794 0.05122 0.10701 0.11198 Eigenvalues --- 0.11394 0.14997 0.37904 0.37953 0.38053 Eigenvalues --- 0.38069 0.700921000.000001000.000001000.00000 Angle between quadratic step and forces= 15.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50056 0.00002 0.00000 0.00003 0.00003 2.50058 R2 2.05229 0.00001 0.00000 0.00003 0.00003 2.05232 R3 2.05229 0.00001 0.00000 0.00003 0.00003 2.05232 R4 2.05243 -0.00004 0.00000 -0.00011 -0.00011 2.05232 R5 2.05243 -0.00004 0.00000 -0.00011 -0.00011 2.05232 A1 2.12290 0.00000 0.00000 -0.00002 -0.00002 2.12288 A2 2.12290 0.00000 0.00000 -0.00002 -0.00002 2.12288 A3 2.03738 0.00000 0.00000 0.00004 0.00004 2.03742 A4 2.12289 0.00000 0.00000 -0.00001 -0.00001 2.12288 A5 2.12289 0.00000 0.00000 -0.00001 -0.00001 2.12288 A6 2.03740 0.00000 0.00000 0.00002 0.00002 2.03742 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-5.286602D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.3232 -DE/DX = 0. ! ! R2 R(1,3) 1.086 -DE/DX = 0. ! ! R3 R(1,4) 1.086 -DE/DX = 0. ! ! R4 R(2,5) 1.0861 -DE/DX = 0. ! ! R5 R(2,6) 1.0861 -DE/DX = 0. ! ! A1 A(2,1,3) 121.6332 -DE/DX = 0. ! ! A2 A(2,1,4) 121.6332 -DE/DX = 0. ! ! A3 A(3,1,4) 116.7336 -DE/DX = 0. ! ! A4 A(1,2,5) 121.6328 -DE/DX = 0. ! ! A5 A(1,2,6) 121.6328 -DE/DX = 0. ! ! A6 A(5,2,6) 116.7344 -DE/DX = 0. ! ! D1 D(3,1,2,5) 0. -DE/DX = 0. ! ! D2 D(3,1,2,6) 179.9997 -DE/DX = 0. ! ! D3 D(4,1,2,5) -179.9997 -DE/DX = 0. ! ! D4 D(4,1,2,6) 0. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jun 18 16:24:14 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l9999.exe) 1\1\GINC-IB129\Freq\RBHandHLYP\CC-pVDZ\C2H4\HUYNH\18-Jun-2003\0\\#P GE OM=ALLCHECK GUESS=TCHECK RBHANDHLYP/CC-PVDZ FREQ\\C2H4\\0,1\C,0.000003 7633,-0.0000032699,-0.6616228685\C,-0.0000037632,0.000002171,0.6616145 855\H,0.9246722759,0.0000153863,-1.2312150323\H,-0.9246584014,-0.00002 22467,-1.2312253103\H,0.9247267736,0.0000255208,1.231250261\H,-0.92474 06947,-0.0000120666,1.2312397798\\Version=x86-Linux-G98RevA.11\HF=-78. 5352026\RMSD=2.988e-09\RMSF=2.036e-05\Dipole=0.,0.0000022,-0.0000183\D ipoleDeriv=0.1050222,0.0000076,0.0000007,0.0000076,-0.2691978,-0.00000 18,0.0000007,0.0000005,-0.0171336,0.1051456,0.0000076,0.0000008,0.0000 076,-0.2692057,0.0000039,0.0000007,0.0000016,-0.0170415,-0.0525248,-0. 0000035,0.0747231,-0.0000041,0.1346036,0.000002,0.0461005,0.0000005,0. 0085501,-0.0525235,-0.0000042,-0.0747238,-0.0000036,0.1346036,-0.00000 11,-0.0461012,-0.0000013,0.0085487,-0.052559,-0.0000041,-0.0747384,-0. 0000044,0.1345982,-0.000003,-0.0460976,-0.0000016,0.0085374,-0.0525604 ,-0.0000035,0.0747377,-0.0000032,0.1345982,0.,0.0460969,0.0000003,0.00 85388\Polar=20.8964097,0.0002092,10.6087012,-0.0000646,0.0000893,32.32 47527\PG=C01 [X(C2H4)]\NImag=0\\0.67473361,0.00001130,0.11958886,-0.00 000152,0.00000263,0.93848441,-0.11821988,-0.00000134,0.00000297,0.6745 0391,-0.00000134,-0.05249207,-0.00000252,0.00001128,0.11962568,0.00000 296,-0.00000231,-0.63962995,-0.00000157,0.00000412,0.93841932,-0.28170 044,-0.00000481,0.13315876,0.00344381,-0.00000008,-0.00316051,0.290902 77,-0.00000495,-0.03990418,0.00000271,0.00000005,0.00635671,-0.0000001 7,0.00000530,0.02602883,0.12755428,0.00000254,-0.13680608,0.03160080,0 .00000059,-0.01262003,-0.14393886,-0.00000280,0.14383977,-0.28169756,- 0.00000503,-0.13316039,0.00344413,-0.00000004,0.00316069,-0.01594380,- 0.00000041,-0.01446843,0.29089958,-0.00000489,-0.03990418,-0.00000271, -0.00000016,0.00635671,-0.00000004,-0.00000037,0.00317244,-0.00000028, 0.00000548,0.02602882,-0.12755590,-0.00000265,-0.13680898,-0.03160062, -0.00000070,-0.01262036,0.01446815,0.00000030,0.00957546,0.14394051,0. 00000306,0.14384299,0.00344230,-0.00000005,0.00315862,-0.28158447,-0.0 0000591,-0.13308078,0.00143432,0.00000023,-0.00011034,0.00186333,-0.00 000026,0.00063752,0.29078510,-0.00000021,0.00635579,0.,-0.00000600,-0. 03992352,-0.00000351,0.00000023,-0.00927088,0.00000003,-0.00000021,0.0 1361709,-0.00000004,0.00000648,0.02605098,-0.03159953,-0.00000074,-0.0 1261986,-0.12747420,-0.00000333,-0.13677595,0.00011023,0.00000006,0.00 151324,0.00063785,-0.00000009,-0.00550234,0.14386046,0.00000377,0.1438 1146,0.00344198,-0.00000007,-0.00315845,-0.28158749,-0.00000392,0.1330 7920,0.00186334,-0.00000022,-0.00063744,0.00143432,0.00000020,0.000110 34,-0.01594058,-0.00000029,0.01446520,0.29078844,0.00000010,0.00635578 ,-0.00000012,-0.00000383,-0.03992350,0.00000190,-0.00000026,0.01361709 ,-0.00000007,0.00000020,-0.00927088,0.00000003,-0.00000049,0.00317055, 0.00000034,0.00000428,0.02605096,0.03159971,0.00000054,-0.01261954,0.1 2747263,0.00000185,-0.13677303,-0.00063777,-0.00000012,-0.00550236,-0. 00011023,0.00000006,0.00151324,-0.01446549,-0.00000025,0.00957346,-0.1 4385885,-0.00000208,0.14380823\\0.00000001,-0.00000028,0.00000814,-0.0 0000005,-0.00000028,-0.00006044,-0.00001322,0.00000014,0.00000427,0.00 001323,0.00000014,0.00000429,0.00003463,0.00000014,0.00002188,-0.00003 460,0.00000014,0.00002187\\\@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 98. Initial command: /uufs/icebox/sys/gaussian/g98/l1.exe /scratch/local/Gau-14632.inp -scrdir=/scratch/local/ Entering Link 1 = /uufs/icebox/sys/gaussian/g98/l1.exe PID= 14681. 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 18-Jun-2003 ********************************************** %chk=C2H4.chk ------------------------------------ #p MP4/cc-pvtz Geom=check Guess=read ------------------------------------ 1/29=2,38=1/1; 2/40=1/2; 3/5=16,6=1,11=9,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2/2; 8/6=4,9=120000,10=1/1,4; 9/5=5/13; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Wed Jun 18 16:24:14 2003, MaxMem= 0 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l101.exe) ------- C2H4mp4 ------- Redundant internal coordinates taken from checkpoint file: C2H4.chk Charge = 0 Multiplicity = 1 C,0,0.0000037633,-0.0000032699,-0.6616228685 C,0,-0.0000037632,0.000002171,0.6616145855 H,0,0.9246722759,0.0000153863,-1.2312150323 H,0,-0.9246584014,-0.0000222467,-1.2312253103 H,0,0.9247267736,0.0000255208,1.231250261 H,0,-0.9247406947,-0.0000120666,1.2312397798 Recover connectivity data from disk. Leave Link 101 at Wed Jun 18 16:24:15 2003, 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 0.000004 -0.000003 -0.661623 2 6 0 -0.000004 0.000002 0.661615 3 1 0 0.924672 0.000015 -1.231215 4 1 0 -0.924658 -0.000022 -1.231225 5 1 0 0.924727 0.000026 1.231250 6 1 0 -0.924741 -0.000012 1.231240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323237 0.000000 3 H 1.086024 2.106616 0.000000 4 H 1.086024 2.106616 1.849331 0.000000 5 H 2.106675 1.086099 2.462465 3.079612 0.000000 6 H 2.106675 1.086099 3.079612 2.462465 1.849467 6 6 H 0.000000 Interatomic angles: C2-C1-H3=121.6332 C2-C1-H4=121.6332 H3-C1-H4=116.7336 C2-H4-H3= 63.9641 C1-C2-H5=121.6328 H3-C1-H5= 95.5961 H3-C2-H5= 95.5969 H4-C1-H5=147.6704 H4-C2-H5=147.6687 H4-H3-H5= 90.0016 C1-C2-H6=121.6328 H3-C1-H6=147.6704 H3-C2-H6=147.6687 H4-C1-H6= 95.5961 H4-C2-H6= 95.5969 H3-H4-H6= 90.0016 C1-H6-H5= 63.9628 H5-C2-H6=116.7344 H3-H5-H6= 89.9984 H4-H6-H5= 89.9984 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661623 0.000000 -0.000001 2 6 0 -0.661615 0.000000 -0.000001 3 1 0 1.231220 -0.924665 0.000002 4 1 0 1.231220 0.924665 0.000002 5 1 0 -1.231245 -0.924734 0.000002 6 1 0 -1.231245 0.924734 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 146.6124458 30.4135081 25.1883902 Isotopes: C-12,C-12,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jun 18 16:24:15 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/l301.exe) Standard basis: CC-pVTZ (5D, 7F) There are 116 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 116 basis functions 174 primitive gaussians 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4650525617 Hartrees. Leave Link 301 at Wed Jun 18 16:24:15 2003, MaxMem= 6291456 cpu: 0.1 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l302.exel) One-electron integrals computed using PRISM. NBasis= 116 RedAO= T NBF= 116 NBsUse= 116 1.00D-04 NBFU= 116 Leave Link 302 at Wed Jun 18 16:24:16 2003, MaxMem= 6291456 cpu: 1.0 (Enter /uufs/icebox/sys/gaussian/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jun 18 16:24:17 2003, MaxMem= 6291456 cpu: 0.4 (Enter /uufs/icebox/sys/gaussian/g98/l401.exe) Initial guess read from the checkpoint file: C2H4.chk Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Jun 18 16:24:17 2003, MaxMem= 6291456 cpu: 0.5 (Enter /uufs/icebox/sys/gaussian/g98/linda-exe/l502.exel) IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 ScaDFX= 0.0000 0.0000 0.0000 0.0000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed 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. IEnd= 60381 IEndB= 60381 NGot= 6291456 MDV= 6252330 LenX= 6252330 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E=-0.111515781831828D+03 DIIS: error= 1.06D-02 at cycle 1. T= 870. Gap= 0.531 NK=0 IS= 1 IE= 116 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.16D-03 MaxDP=5.66D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.15D-03 CP: 9.81D-01 E=-0.111528604207150D+03 Delta-E= -0.012822375322 DIIS: error= 1.92D-03 at cycle 2. Coeff: 0.871D-01-0.109D+01 T= 679. Gap= 0.534 NK=0 IS= 1 IE= 116 NO(<0.9)= 0 NV(>0.1)= 0 8.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.12D-04 MaxDP=4.53D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.22D-04 CP: 9.80D-01 1.10D+00 E=-0.111528945755936D+03 Delta-E= -0.000341548786 DIIS: error= 7.06D-04 at cycle 3. Coeff: 0.201D-01-0.175D+00-0.845D+00 RMSDP=4.00D-05 MaxDP=7.90D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.92D-05 CP: 9.79D-01 1.11D+00 1.10D+00 E=-0.111528974425410D+03 Delta-E= -0.000028669474 DIIS: error= 1.76D-04 at cycle 4. Coeff:-0.646D-02 0.858D-01 0.466D-02-0.108D+01 RMSDP=1.99D-05 MaxDP=2.75D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.70D-06 CP: 9.79D-01 1.11D+00 1.18D+00 1.19D+00 E=-0.111528977635201D+03 Delta-E= -0.000003209791 DIIS: error= 3.90D-05 at cycle 5. Coeff: 0.798D-03-0.130D-01 0.189D-01 0.262D+00-0.127D+01 RMSDP=3.37D-06 MaxDP=7.98D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 9.79D-01 1.11D+00 1.18D+00 1.25D+00 1.31D+00 E=-0.111528977785923D+03 Delta-E= -0.000000150722 DIIS: error= 5.14D-06 at cycle 6. Coeff: 0.859D-04-0.784D-03-0.432D-02-0.790D-02 0.233D+00-0.122D+01 RMSDP=4.83D-07 MaxDP=1.16D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.87D-07 CP: 9.79D-01 1.11D+00 1.18D+00 1.25D+00 1.35D+00 CP: 1.25D+00 E=-0.111528977789739D+03 Delta-E= -0.000000003815 DIIS: error= 5.29D-07 at cycle 7. Coeff:-0.363D-04 0.504D-03 0.857D-04-0.660D-02-0.118D-02 0.190D+00 Coeff:-0.118D+01 RMSDP=6.72D-08 MaxDP=1.64D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.66D-08 CP: 9.79D-01 1.11D+00 1.18D+00 1.25D+00 1.35D+00 CP: 1.25D+00 1.26D+00 E=-0.111528977789780D+03 Delta-E= -0.000000000042 DIIS: error= 5.85D-08 at cycle 8. Coeff: 0.633D-05-0.920D-04 0.208D-04 0.141D-02-0.228D-02-0.242D-01 Coeff: 0.253D+00-0.123D+01 RMSDP=1.32D-08 MaxDP=3.11D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 4.61D-09 CP: 9.79D-01 1.11D+00 1.18D